
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   hhkri@x108.nifl.fysik.dtu.dk
Date:   Wed Aug 25 16:43:05 2021
Arch:   x86_64
Pid:    3910
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         gammacentered: False,
         name: pw}
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  Using partial waves for Cu as LCAO basis

H-setup:
  name: Hydrogen
  id: d65de229564ff8ea4db303e23b6d1ecf
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/H.PBE.gz
  compensation charges: gauss, rc=0.15, lmax=2
  cutoffs: 0.85(filt), 0.53(core),
  valence states:
                energy  radius
    1s(1.00)    -6.494   0.476
    *s          20.717   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

O-setup:
  name: Oxygen
  id: 32ecd46bf208036f09c70b0ec9a88b78
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/O.PBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  valence states:
                energy  radius
    2s(2.00)   -23.961   0.688
    2p(4.00)    -9.029   0.598
    *s           3.251   0.688
    *p          18.182   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 62299, 62416
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*42*240 grid
  Fine grid: 72*84*480 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*84*480 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.46 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

Total number of cores used: 12
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 3

Number of atoms: 73
Number of atomic orbitals: 481
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 593

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  360 bands from LCAO basis set

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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    CuH   Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165513    1.482945   14.188289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453992    3.703282   14.194579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736782    1.481605   14.192886    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006786    3.710042   14.220484    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308721    4.442189   16.294838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021176    2.214727   16.301931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740690    4.440991   16.370189    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450900    2.201689   16.283183    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736547    5.925997   14.200633    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020721    8.154424   14.195257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304036    5.927077   14.199129    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588285    8.157876   14.192522    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580785    6.680911   16.280975    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305631    8.907951   16.294548    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030331    6.679736   16.289700    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303186    1.479966   14.191816    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599421    3.710678   14.203655    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161468    4.446353   16.304094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592918    2.219776   16.282817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161877    5.932694   14.182125    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449878    8.143460   14.201480    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735185    8.893147   16.276605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446145    6.675781   16.319532    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162229    8.895873   16.271918    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254031    1.235661   20.030463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.029440    2.098587   19.089793    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881202    2.072844   20.927632    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897985    4.254415   19.987365    ( 0.0000,  0.0000,  0.0000)
  52 H      2.864235    4.916783   17.730820    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620621    3.572314   20.072607    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984704    4.663790   19.009409    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493614    1.275531   20.823214    ( 0.0000,  0.0000,  0.0000)
  56 H      4.314045    3.296464   20.400991    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464337    5.911061   20.771259    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771535    6.665129   20.961856    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800459    8.770854   20.037865    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007716    8.910403   19.027868    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633715    7.870505   20.422031    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989298    8.512224   18.953380    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688327    5.650554   20.461443    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620053    7.243957   20.544197    ( 0.0000,  0.0000,  0.0000)
  65 O      7.421261    2.110452   19.989791    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885948    4.216719   19.816139    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101285    8.731057   19.913433    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909041    2.131822   21.181652    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073869    6.783126   21.065355    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822307    8.795031   19.992296    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114242    4.452486   19.968754    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156214    6.457957   20.836365    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:41  +0.56   +inf  -315.189266    3             
iter:   2  16:46:46  -1.45  -1.13  -302.437892    34            
iter:   3  16:47:52  -0.64  -1.17  -376.193752    35            
iter:   4  16:48:57  -0.36  -1.04  -319.462941    36            
iter:   5  16:50:03  -1.77  -1.38  -286.372180    3             
iter:   6  16:51:08  -2.11  -1.56  -277.111577    35            
iter:   7  16:52:14  -1.81  -1.61  -269.419519    4             
iter:   8  16:53:19  -2.83  -1.68  -268.218881    4             
iter:   9  16:54:25  -1.47  -1.73  -267.771428    36            
iter:  10  16:55:30  -2.34  -1.80  -266.551970    35            
iter:  11  16:56:36  -2.43  -2.02  -266.019873    3             
iter:  12  16:57:41  -3.11  -2.25  -265.895770    4             
iter:  13  16:58:47  -3.04  -2.33  -265.829680    4             
iter:  14  16:59:52  -2.60  -2.39  -266.028910    4             
iter:  15  17:00:58  -4.27  -2.39  -265.927142    3             
iter:  16  17:02:03  -3.10  -2.46  -265.684892    3             
iter:  17  17:03:09  -3.80  -2.82  -265.668081    3             
iter:  18  17:04:14  -3.50  -2.93  -265.722679    3             
iter:  19  17:05:20  -3.41  -2.75  -265.658965    3             
iter:  20  17:06:25  -5.09  -3.27  -265.657679    3             
iter:  21  17:07:31  -5.73  -3.44  -265.657517    3             
iter:  22  17:08:36  -5.71  -3.50  -265.657311    3             
iter:  23  17:09:42  -5.79  -3.64  -265.657371    3             
iter:  24  17:10:47  -6.03  -3.75  -265.657236    3             
iter:  25  17:11:53  -6.76  -3.85  -265.657190    2             
iter:  26  17:12:58  -6.20  -3.91  -265.657217    2             
iter:  27  17:14:04  -6.55  -4.07  -265.657284    2             
iter:  28  17:15:09  -7.32  -4.35  -265.657278    2             
iter:  29  17:16:14  -6.52  -4.38  -265.657281    3             
iter:  30  17:17:20  -7.37  -4.57  -265.657248    2             
iter:  31  17:18:25  -7.23  -4.73  -265.657250    2             
iter:  32  17:19:31  -7.81  -4.83  -265.657252    2             

Converged after 32 iterations.

Dipole moment: (27.261268, 22.545964, -1.053248) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -616.735271
Potential:     +462.808629
External:        +0.000000
XC:            -122.384464
Entropy (-ST):   -0.548824
Local:          +10.928266
--------------------------
Free energy:   -265.931664
Extrapolated:  -265.657252

Fermi level: -3.19470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47172    0.23526
  0   295     -3.36097    0.21015
  0   296     -3.31046    0.19022
  0   297     -3.21213    0.13586

  1   294     -3.58991    0.24529
  1   295     -3.48141    0.23655
  1   296     -3.42127    0.22650
  1   297     -3.31550    0.19249



Forces in eV/Ang:
  0 Cu    0.01189   -0.00281    0.03907
  1 Cu    0.00608   -0.00768    0.04157
  2 Cu   -0.01624   -0.00026    0.03676
  3 Cu   -0.00515    0.00292    0.04719
  4 Cu    0.02659    0.00136   -0.04790
  5 Cu    0.00354   -0.01962    0.00365
  6 Cu   -0.01658    0.02751    0.06926
  7 Cu   -0.00203   -0.00376   -0.00765
  8 Cu    0.00101    0.00557    0.01126
  9 Cu    0.00251    0.01098   -0.00461
 10 Cu   -0.00551    0.01474    0.02202
 11 Cu   -0.02578    0.01749    0.03950
 12 Cu    0.06651    0.00608   -0.03470
 13 Cu    0.02888   -0.04102   -0.04510
 14 Cu   -0.28964    0.16075    0.40795
 15 Cu   -0.00525   -0.00713   -0.00888
 16 Cu   -0.00022   -0.00199    0.02941
 17 Cu    0.00473    0.01679    0.02883
 18 Cu    0.00192   -0.00309    0.04955
 19 Cu    0.00030    0.01131    0.04522
 20 Cu   -0.00209   -0.00344   -0.00672
 21 Cu    0.01173   -0.02025   -0.02023
 22 Cu   -0.02289   -0.00453   -0.03843
 23 Cu   -0.00162   -0.00879   -0.00324
 24 Cu    0.00175   -0.01026    0.01343
 25 Cu   -0.03232   -0.00258    0.00602
 26 Cu   -0.00923    0.01093   -0.00744
 27 Cu    0.02051   -0.00869   -0.01017
 28 Cu    0.00172   -0.00604   -0.01209
 29 Cu    0.00050    0.00755    0.00138
 30 Cu    0.00609    0.00515    0.05677
 31 Cu   -0.00005   -0.01076    0.03909
 32 Cu    0.00299    0.00043   -0.01838
 33 Cu   -0.00524    0.00034   -0.05703
 34 Cu    0.00673   -0.00177    0.00071
 35 Cu    0.01964    0.00342    0.01184
 36 Cu    0.28905    0.06664    0.22908
 37 Cu   -0.01310   -0.01663   -0.02627
 38 Cu   -0.00115   -0.00491    0.05686
 39 Cu   -0.00338    0.00893    0.05031
 40 Cu    0.00083    0.01745   -0.06194
 41 Cu    0.00314    0.00002   -0.03864
 42 Cu    0.01035   -0.00209   -0.03433
 43 Cu    0.03598   -0.01720    0.07341
 44 Cu    0.00974   -0.02165    0.01706
 45 Cu    0.00447    0.01450   -0.02270
 46 Cu    0.07052   -0.26330    0.21964
 47 Cu    0.00209   -0.01324   -0.01388
 48 H     0.00014    0.02572    0.00910
 49 H    -0.11848   -0.00194   -0.26715
 50 H    -0.25310   -0.00430    0.02954
 51 H     0.28391   -0.20516    0.15807
 52 H    -0.13691    0.08738   -1.06649
 53 H     0.00053    0.00530    0.02325
 54 H     0.02822   -0.01646    0.11206
 55 H     0.20924    0.37171    0.10830
 56 H    -1.05466    1.80882   -1.07420
 57 H     0.03287   -0.06348   -0.00188
 58 H    -0.07145   -0.00106    0.01624
 59 H     0.05674   -0.00893    0.01148
 60 H    -0.00482   -0.00418    0.05755
 61 H    -0.02844   -0.06696    0.04719
 62 H     0.00039   -0.00236    0.07922
 63 H    -0.12245   -0.24748   -0.06337
 64 H     0.00414   -0.01495    0.03783
 65 O     0.18725   -0.01343    0.27358
 66 O     1.01276   -1.74859    0.91741
 67 O    -0.00243   -0.06647   -0.08969
 68 O    -0.07179   -0.06156   -0.01780
 69 O     0.01910    0.11514   -0.04942
 70 O    -0.06435   -0.12167   -0.07351
 71 O    -0.18579    0.06602   -0.05310
 72 O     0.10016    0.19976   -0.01414

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    CuH   Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165527    1.482986   14.188478    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453991    3.703384   14.194555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736726    1.481747   14.193179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006629    3.710165   14.220771    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309374    4.442221   16.294645    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021476    2.214338   16.301648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737762    4.442603   16.373820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450855    2.201726   16.283295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736518    5.925941   14.200610    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020751    8.154333   14.195450    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303724    5.927058   14.199253    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588193    8.157976   14.192516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581083    6.680750   16.281054    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305654    8.907843   16.294575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030264    6.679749   16.289833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303260    1.479940   14.191898    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599551    3.710667   14.203746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164385    4.446992   16.306347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592778    2.219597   16.282730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162261    5.932511   14.182978    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449981    8.143324   14.201631    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735232    8.893320   16.276543    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446869    6.673112   16.321671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162275    8.895753   16.271945    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253443    1.236280   20.030594    ( 0.0000,  0.0000,  0.0000)
  49 H      7.028714    2.099009   19.086272    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878780    2.073071   20.926161    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900342    4.252550   19.989124    ( 0.0000,  0.0000,  0.0000)
  52 H      2.870335    4.912976   17.728234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620447    3.572547   20.072655    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985135    4.663433   19.010084    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495288    1.279324   20.822890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304477    3.312513   20.391732    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464935    5.910623   20.770727    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771399    6.665539   20.962001    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800989    8.771981   20.037908    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007562    8.911186   19.028119    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633945    7.870676   20.422297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989550    8.513371   18.954163    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687002    5.649102   20.461108    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620218    7.244753   20.544367    ( 0.0000,  0.0000,  0.0000)
  65 O      7.422298    2.110535   19.992223    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895797    4.199415   19.826232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101379    8.731352   19.912637    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908417    2.131196   21.180566    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074596    6.784419   21.064801    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821658    8.795165   19.991371    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112453    4.453129   19.967884    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157206    6.460937   20.836293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:15  -3.56   +inf  -265.804842    4             
iter:   2  17:22:20  -3.93  -2.86  -265.789938    3             
iter:   3  17:23:26  -4.15  -2.95  -265.778169    3             
iter:   4  17:24:31  -4.79  -3.04  -265.761141    3             
iter:   5  17:25:37  -4.52  -3.56  -265.760558    3             
iter:   6  17:26:42  -5.27  -3.50  -265.758585    3             
iter:   7  17:27:48  -5.10  -3.77  -265.757569    3             
iter:   8  17:28:53  -5.81  -3.91  -265.757454    3             
iter:   9  17:29:59  -6.88  -4.10  -265.757395    2             
iter:  10  17:31:04  -6.64  -4.24  -265.757298    2             
iter:  11  17:32:09  -6.42  -4.31  -265.757330    2             
iter:  12  17:33:15  -7.30  -4.24  -265.757307    2             
iter:  13  17:34:21  -6.66  -4.39  -265.757316    2             
iter:  14  17:35:26  -7.37  -4.86  -265.757334    2             
iter:  15  17:36:31  -7.06  -4.66  -265.757310    2             
iter:  16  17:37:37  -8.62  -5.11  -265.757307    1             

Converged after 16 iterations.

Dipole moment: (27.232478, 22.538850, -1.084383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -616.133592
Potential:     +462.355052
External:        +0.000000
XC:            -122.647560
Entropy (-ST):   -0.548284
Local:          +10.942935
--------------------------
Free energy:   -266.031449
Extrapolated:  -265.757307

Fermi level: -3.21966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49662    0.23525
  0   295     -3.38530    0.20994
  0   296     -3.33580    0.19040
  0   297     -3.23654    0.13553

  1   294     -3.61708    0.24539
  1   295     -3.50633    0.23654
  1   296     -3.44678    0.22662
  1   297     -3.34058    0.19254



Forces in eV/Ang:
  0 Cu    0.01179   -0.00275    0.03921
  1 Cu    0.00612   -0.00764    0.04164
  2 Cu   -0.01653   -0.00015    0.03699
  3 Cu   -0.00534    0.00282    0.04741
  4 Cu    0.02707    0.00100   -0.04691
  5 Cu    0.00363   -0.01949    0.00572
  6 Cu   -0.01686    0.02805    0.07140
  7 Cu   -0.00207   -0.00345   -0.00559
  8 Cu    0.00072    0.00460    0.01034
  9 Cu    0.00292    0.01080   -0.00352
 10 Cu   -0.00490    0.01363    0.01977
 11 Cu   -0.02702    0.01886    0.04338
 12 Cu    0.06367    0.00637   -0.03398
 13 Cu    0.02502   -0.03447   -0.04372
 14 Cu   -0.24637    0.13729    0.36014
 15 Cu   -0.00450   -0.00747   -0.00884
 16 Cu   -0.00031   -0.00184    0.02988
 17 Cu    0.00473    0.01681    0.02889
 18 Cu    0.00204   -0.00314    0.05013
 19 Cu    0.00042    0.01109    0.04546
 20 Cu   -0.00223   -0.00367   -0.00505
 21 Cu    0.01216   -0.02050   -0.01963
 22 Cu   -0.02256   -0.00409   -0.03527
 23 Cu   -0.00106   -0.00921   -0.00158
 24 Cu    0.00197   -0.00941    0.01270
 25 Cu   -0.03022   -0.00215    0.00473
 26 Cu   -0.00904    0.00995   -0.00703
 27 Cu    0.02153   -0.00925   -0.01124
 28 Cu    0.00278   -0.00728   -0.01532
 29 Cu    0.00253    0.00678   -0.00003
 30 Cu    0.00648    0.00522    0.05694
 31 Cu    0.00011   -0.01100    0.03907
 32 Cu    0.00299    0.00076   -0.01697
 33 Cu   -0.00546    0.00011   -0.05602
 34 Cu    0.00650   -0.00125    0.00012
 35 Cu    0.02112    0.00487    0.01496
 36 Cu    0.26553    0.05702    0.21526
 37 Cu   -0.00942   -0.01342   -0.02768
 38 Cu   -0.00125   -0.00492    0.05732
 39 Cu   -0.00350    0.00895    0.05047
 40 Cu    0.00078    0.01655   -0.05920
 41 Cu    0.00341    0.00009   -0.03778
 42 Cu    0.00968   -0.00178   -0.03364
 43 Cu    0.03385   -0.01685    0.07228
 44 Cu    0.00930   -0.02344    0.02031
 45 Cu    0.00259    0.00993   -0.02294
 46 Cu    0.06744   -0.23870    0.20663
 47 Cu    0.00377   -0.01728   -0.01669
 48 H     0.02398   -0.00613    0.01886
 49 H    -0.01321    0.00190   -0.00930
 50 H    -0.22990   -0.01890    0.04406
 51 H     0.53292   -0.25549    0.13799
 52 H    -0.16363    0.10266   -1.03502
 53 H    -0.01240   -0.02209    0.02638
 54 H     0.01037   -0.00041    0.03298
 55 H     0.16878    0.26082    0.08619
 56 H    -0.93817    1.51182   -0.87045
 57 H     0.01023   -0.00934    0.01743
 58 H    -0.04498    0.01016    0.01971
 59 H     0.02936   -0.00968    0.00811
 60 H    -0.00290    0.00102    0.02508
 61 H    -0.02890   -0.06292    0.04035
 62 H    -0.00868   -0.02119    0.01518
 63 H    -0.01399   -0.10573    0.02016
 64 H    -0.02643    0.04382    0.02281
 65 O     0.07527    0.02719   -0.00998
 66 O     0.52448   -1.22512    0.64132
 67 O     0.00191   -0.05695   -0.02184
 68 O     0.01163   -0.05543    0.09761
 69 O     0.01305    0.04645   -0.06303
 70 O    -0.04287   -0.13047   -0.04946
 71 O    -0.10699    0.06844    0.02374
 72 O     0.01857   -0.01993   -0.08163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    CuH   Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165553    1.483059   14.188845    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453998    3.703592   14.194524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736621    1.482024   14.193743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006295    3.710431   14.221396    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310664    4.442292   16.294252    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022040    2.213620   16.301077    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732295    4.445615   16.380774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450772    2.201798   16.283512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736466    5.925817   14.200587    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020813    8.154156   14.195831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303115    5.927024   14.199486    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588008    8.158169   14.192506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581692    6.680422   16.281192    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305714    8.907611   16.294585    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030149    6.679769   16.290082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303405    1.479893   14.192054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599830    3.710661   14.203964    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169972    4.448163   16.310703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592537    2.219274   16.282529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163014    5.932147   14.184681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450185    8.143026   14.201970    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735303    8.893616   16.276406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448286    6.668039   16.325811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162384    8.895465   16.271959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.252553    1.237154   20.030964    ( 0.0000,  0.0000,  0.0000)
  49 H      7.028405    2.099884   19.082074    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874131    2.073358   20.923441    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907920    4.248203   19.992478    ( 0.0000,  0.0000,  0.0000)
  52 H      2.882133    4.905602   17.722932    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619961    3.572704   20.072796    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985801    4.662901   19.010593    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498245    1.285763   20.822062    ( 0.0000,  0.0000,  0.0000)
  56 H      4.286474    3.341549   20.375308    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465879    5.910332   20.769894    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771390    6.666471   20.962334    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801758    8.774185   20.037961    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007275    8.912782   19.028286    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634378    7.871023   20.422768    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989944    8.515416   18.955036    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685539    5.647694   20.461345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620204    7.246968   20.544554    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423170    2.111144   19.993995    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910169    4.170410   19.843393    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101611    8.732017   19.911780    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908038    2.130092   21.179597    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075978    6.786258   21.063533    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820585    8.795284   19.989775    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109704    4.454459   19.966998    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158301    6.464471   20.835391    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:21  -3.02   +inf  -266.187913    4             
iter:   2  17:40:26  -2.88  -2.39  -266.217245    4             
iter:   3  17:41:32  -3.10  -2.44  -266.002289    3             
iter:   4  17:42:37  -4.10  -2.63  -265.869630    3             
iter:   5  17:43:42  -4.19  -3.29  -265.861396    3             
iter:   6  17:44:48  -4.78  -3.34  -265.857640    3             
iter:   7  17:45:53  -5.22  -3.49  -265.855910    3             
iter:   8  17:46:59  -5.28  -3.71  -265.855799    3             
iter:   9  17:48:04  -6.29  -3.98  -265.855906    2             
iter:  10  17:49:09  -5.45  -3.91  -265.855921    3             
iter:  11  17:50:15  -6.76  -4.05  -265.855874    2             
iter:  12  17:51:20  -5.98  -4.22  -265.855709    2             
iter:  13  17:52:26  -6.70  -4.51  -265.855714    2             
iter:  14  17:53:31  -7.39  -4.48  -265.855671    2             
iter:  15  17:54:36  -8.28  -4.77  -265.855677    2             

Converged after 15 iterations.

Dipole moment: (27.160956, 22.526010, -1.131045) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.904448
Potential:     +460.653944
External:        +0.000000
XC:            -123.291714
Entropy (-ST):   -0.547568
Local:          +10.960325
--------------------------
Free energy:   -266.129461
Extrapolated:  -265.855677

Fermi level: -3.25711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53408    0.23525
  0   295     -3.42187    0.20964
  0   296     -3.37414    0.19080
  0   297     -3.27326    0.13507

  1   294     -3.65768    0.24553
  1   295     -3.54373    0.23654
  1   296     -3.48532    0.22685
  1   297     -3.37818    0.19261



Forces in eV/Ang:
  0 Cu    0.01213   -0.00253    0.03844
  1 Cu    0.00620   -0.00776    0.04085
  2 Cu   -0.01757    0.00029    0.03627
  3 Cu   -0.00562    0.00253    0.04684
  4 Cu    0.02747   -0.00007   -0.04593
  5 Cu    0.00386   -0.01919    0.00770
  6 Cu   -0.01721    0.02762    0.07191
  7 Cu   -0.00167   -0.00347   -0.00376
  8 Cu    0.00219    0.00328    0.00731
  9 Cu    0.00408    0.01093    0.00047
 10 Cu   -0.00511    0.01175    0.01500
 11 Cu   -0.03172    0.02061    0.04823
 12 Cu    0.05688    0.00670   -0.03453
 13 Cu    0.01565   -0.02157   -0.04348
 14 Cu   -0.16056    0.09048    0.25968
 15 Cu   -0.00208   -0.00530   -0.01108
 16 Cu   -0.00088   -0.00141    0.02908
 17 Cu    0.00438    0.01726    0.02769
 18 Cu    0.00263   -0.00323    0.04958
 19 Cu    0.00083    0.01096    0.04479
 20 Cu   -0.00288   -0.00282   -0.00438
 21 Cu    0.01212   -0.02043   -0.02034
 22 Cu   -0.02130   -0.00308   -0.03181
 23 Cu   -0.00241   -0.01006    0.00247
 24 Cu    0.00111   -0.00793    0.00957
 25 Cu   -0.02647   -0.00019    0.00132
 26 Cu   -0.00794    0.00789   -0.00845
 27 Cu    0.02522   -0.01052   -0.01511
 28 Cu    0.00365   -0.00985   -0.02122
 29 Cu    0.00235    0.00360   -0.00351
 30 Cu    0.00718    0.00538    0.05608
 31 Cu    0.00029   -0.01206    0.03792
 32 Cu    0.00242    0.00110   -0.01643
 33 Cu   -0.00551   -0.00090   -0.05557
 34 Cu    0.00532   -0.00131   -0.00398
 35 Cu    0.02634    0.00738    0.01934
 36 Cu    0.22539    0.03909    0.18916
 37 Cu   -0.00115   -0.00736   -0.02959
 38 Cu   -0.00134   -0.00496    0.05669
 39 Cu   -0.00356    0.00898    0.04959
 40 Cu    0.00073    0.01539   -0.05554
 41 Cu    0.00421    0.00078   -0.03746
 42 Cu    0.00859   -0.00113   -0.03309
 43 Cu    0.03242   -0.01635    0.07005
 44 Cu    0.00905   -0.02722    0.02546
 45 Cu   -0.00152    0.00113   -0.02626
 46 Cu    0.06323   -0.19422    0.18295
 47 Cu    0.00847   -0.02448   -0.02239
 48 H     0.04268   -0.02837    0.02587
 49 H     0.08364    0.00392    0.23645
 50 H    -0.15155   -0.04091    0.05723
 51 H     0.76312   -0.33521    0.13458
 52 H    -0.21609    0.13228   -0.95872
 53 H    -0.02468   -0.04514    0.02767
 54 H    -0.01102    0.01716   -0.05280
 55 H     0.09946    0.07597    0.04927
 56 H    -0.52483    0.52966   -0.21638
 57 H    -0.01442    0.04872    0.03646
 58 H     0.00093    0.02392    0.02296
 59 H    -0.01424   -0.01148    0.00197
 60 H    -0.00096    0.00852   -0.02123
 61 H    -0.02910   -0.05767    0.02904
 62 H    -0.01954   -0.04337   -0.05682
 63 H     0.11362    0.05191    0.11364
 64 H    -0.04970    0.08784    0.01091
 65 O    -0.00867    0.06433   -0.28175
 66 O    -0.28158    0.05711   -0.12274
 67 O     0.00408   -0.04311    0.05263
 68 O     0.10717   -0.04317    0.28473
 69 O    -0.00921   -0.02611   -0.07458
 70 O    -0.00571   -0.13513   -0.01917
 71 O    -0.00325    0.06212    0.10218
 72 O    -0.08020   -0.24057   -0.15999

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165611    1.483153   14.189349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454039    3.703921   14.194536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736459    1.482424   14.194521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005678    3.710889   14.222474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312561    4.442417   16.293592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022768    2.212702   16.300143    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725124    4.449571   16.390377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450675    2.201917   16.283763    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736374    5.925597   14.200618    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020893    8.153900   14.196356    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302230    5.926996   14.199776    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587738    8.158437   14.192454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582667    6.679915   16.281298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305823    8.907224   16.294458    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029991    6.679764   16.290385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303609    1.479829   14.192220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600352    3.710704   14.204382    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177870    4.449667   16.316955    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592294    2.218877   16.282125    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164144    5.931594   14.187249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450493    8.142486   14.202580    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735347    8.893924   16.276094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450386    6.661001   16.331781    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162615    8.894905   16.271837    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251737    1.237924   20.031673    ( 0.0000,  0.0000,  0.0000)
  49 H      7.029675    2.101158   19.080514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868022    2.073365   20.920007    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924248    4.240073   19.997533    ( 0.0000,  0.0000,  0.0000)
  52 H      2.897674    4.895848   17.713440    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619026    3.572437   20.073106    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986411    4.662454   19.009945    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501819    1.292711   20.820592    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264462    3.372356   20.359224    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466812    5.910888   20.769116    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771953    6.668034   20.962918    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802235    8.777209   20.037964    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006895    8.915134   19.027859    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634891    7.871398   20.423374    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990287    8.517837   18.955090    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685590    5.648080   20.463319    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619660    7.251034   20.544662    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423001    2.112735   19.991656    ( 0.0000,  0.0000,  0.0000)
  66 O      3.919080    4.145293   19.858023    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101984    8.733020   19.911786    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909061    2.128757   21.181241    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077642    6.787725   21.061354    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819529    8.794986   19.987892    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107206    4.456464   19.967190    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158244    6.465528   20.832562    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:52  -2.84   +inf  -266.787189    3             
iter:   2  17:59:57  -2.32  -2.12  -267.328930    34            
iter:   3  18:01:03  -2.49  -2.14  -266.373403    4             
iter:   4  18:02:08  -3.49  -2.36  -265.885479    3             
iter:   5  18:03:14  -4.17  -3.02  -265.858949    4             
iter:   6  18:04:19  -4.23  -3.17  -265.844169    4             
iter:   7  18:05:25  -4.60  -3.22  -265.839352    3             
iter:   8  18:06:30  -4.73  -3.42  -265.837349    3             
iter:   9  18:07:36  -5.35  -3.64  -265.838595    3             
iter:  10  18:08:41  -5.31  -3.43  -265.836640    3             
iter:  11  18:09:47  -5.82  -3.89  -265.836678    2             
iter:  12  18:10:52  -6.24  -4.07  -265.836684    3             
iter:  13  18:11:58  -6.48  -4.22  -265.836678    2             
iter:  14  18:13:03  -6.54  -4.25  -265.836657    2             
iter:  15  18:14:09  -7.87  -4.44  -265.836644    2             

Converged after 15 iterations.

Dipole moment: (27.053388, 22.515885, -1.168759) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.434497
Potential:     +458.114702
External:        +0.000000
XC:            -124.222955
Entropy (-ST):   -0.547144
Local:          +10.979678
--------------------------
Free energy:   -266.110216
Extrapolated:  -265.836644

Fermi level: -3.28639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.56323    0.23524
  0   295     -3.45010    0.20928
  0   296     -3.40477    0.19141
  0   297     -3.30159    0.13448

  1   294     -3.68973    0.24565
  1   295     -3.57306    0.23654
  1   296     -3.51587    0.22711
  1   297     -3.40756    0.19265



Forces in eV/Ang:
  0 Cu    0.01207   -0.00230    0.03980
  1 Cu    0.00608   -0.00755    0.04238
  2 Cu   -0.01816    0.00052    0.03779
  3 Cu   -0.00574    0.00235    0.04832
  4 Cu    0.02865   -0.00082   -0.04230
  5 Cu    0.00419   -0.01962    0.01208
  6 Cu   -0.01783    0.02887    0.07604
  7 Cu   -0.00207   -0.00306    0.00031
  8 Cu    0.00324    0.00076    0.00665
  9 Cu    0.00564    0.00898    0.00393
 10 Cu   -0.00420    0.00953    0.01195
 11 Cu   -0.03229    0.02250    0.05731
 12 Cu    0.04929    0.00513   -0.03000
 13 Cu    0.00933   -0.00502   -0.03901
 14 Cu   -0.01666    0.01442    0.09984
 15 Cu    0.00052   -0.00819   -0.01005
 16 Cu   -0.00138   -0.00107    0.03113
 17 Cu    0.00434    0.01748    0.02897
 18 Cu    0.00296   -0.00336    0.05139
 19 Cu    0.00110    0.01062    0.04615
 20 Cu   -0.00303   -0.00304   -0.00166
 21 Cu    0.01274   -0.02124   -0.01811
 22 Cu   -0.01945   -0.00178   -0.02377
 23 Cu   -0.00080   -0.01020    0.00674
 24 Cu   -0.00019   -0.00663    0.00831
 25 Cu   -0.01954   -0.00087    0.00159
 26 Cu   -0.00478    0.00305   -0.00647
 27 Cu    0.02491   -0.01162   -0.01468
 28 Cu    0.00605   -0.01096   -0.02073
 29 Cu    0.00889   -0.00065   -0.00194
 30 Cu    0.00781    0.00546    0.05730
 31 Cu    0.00052   -0.01263    0.03869
 32 Cu    0.00256    0.00148   -0.01409
 33 Cu   -0.00607   -0.00113   -0.05282
 34 Cu    0.00356    0.00185   -0.00398
 35 Cu    0.02811    0.01208    0.02911
 36 Cu    0.15841    0.01273    0.15788
 37 Cu    0.00511    0.00074   -0.02428
 38 Cu   -0.00125   -0.00480    0.05881
 39 Cu   -0.00378    0.00892    0.05129
 40 Cu    0.00112    0.01272   -0.04776
 41 Cu    0.00407    0.00127   -0.03486
 42 Cu    0.00632    0.00007   -0.02945
 43 Cu    0.02527   -0.01385    0.06520
 44 Cu    0.00719   -0.03128    0.03343
 45 Cu   -0.00607   -0.00833   -0.02393
 46 Cu    0.05514   -0.12711    0.15347
 47 Cu    0.01290   -0.03200   -0.02088
 48 H     0.03016   -0.00660    0.01723
 49 H     0.06280   -0.00104    0.19932
 50 H     0.02044   -0.05210    0.04573
 51 H     0.52871   -0.33497    0.17015
 52 H    -0.29910    0.17793   -0.80631
 53 H    -0.01795   -0.01953    0.02146
 54 H    -0.01735    0.01673   -0.04769
 55 H     0.02035   -0.10582    0.01490
 56 H     0.23392   -1.15657    0.89566
 57 H    -0.01775    0.04867    0.03264
 58 H     0.04299    0.02674    0.02186
 59 H    -0.05402   -0.01665   -0.00431
 60 H    -0.00150    0.01168   -0.05255
 61 H    -0.02843   -0.05463    0.01732
 62 H    -0.02283   -0.04945   -0.06135
 63 H     0.13387    0.07080    0.12156
 64 H    -0.02984    0.03458    0.01937
 65 O     0.04723    0.04988   -0.25244
 66 O    -0.93237    1.93391   -1.37982
 67 O    -0.00278   -0.03635    0.05619
 68 O     0.08893    0.00342    0.45561
 69 O    -0.05190   -0.03561   -0.06039
 70 O     0.03940   -0.13729   -0.00028
 71 O     0.04307    0.02711    0.08811
 72 O    -0.11806   -0.20353   -0.17487

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165620    1.483153   14.189375    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454052    3.703944   14.194552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736448    1.482447   14.194560    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005609    3.710940   14.222603    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312684    4.442427   16.293534    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022794    2.212689   16.300062    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725049    4.449622   16.390671    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450677    2.201913   16.283762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736370    5.925573   14.200639    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020894    8.153883   14.196383    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302181    5.926994   14.199788    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587726    8.158444   14.192445    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582742    6.679877   16.281283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305839    8.907191   16.294423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030002    6.679753   16.290396    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303618    1.479833   14.192219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600413    3.710728   14.204450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178247    4.449689   16.317323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592305    2.218878   16.282083    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164211    5.931557   14.187426    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450512    8.142418   14.202660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735332    8.893907   16.276051    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450522    6.660700   16.332138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162650    8.894828   16.271803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251745    1.237950   20.031721    ( 0.0000,  0.0000,  0.0000)
  49 H      7.029887    2.101207   19.080910    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868071    2.073271   20.919916    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925517    4.239251   19.998006    ( 0.0000,  0.0000,  0.0000)
  52 H      2.897894    4.895689   17.712326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618960    3.572410   20.073139    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986386    4.662473   19.009776    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501827    1.292477   20.820468    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265157    3.369218   20.361619    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466801    5.911030   20.769138    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772127    6.668150   20.962971    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802097    8.777308   20.037945    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006877    8.915258   19.027693    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634879    7.871358   20.423395    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990259    8.517849   18.954939    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685912    5.648372   20.463656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619599    7.251232   20.544686    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423017    2.112883   19.990995    ( 0.0000,  0.0000,  0.0000)
  66 O      3.916721    4.150122   19.854683    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101989    8.733046   19.911938    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909267    2.128816   21.182201    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077577    6.787655   21.061195    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819624    8.794805   19.987869    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107311    4.456533   19.967370    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157950    6.465139   20.832132    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:30  -4.64   +inf  -265.862965    3             
iter:   2  18:21:36  -5.25  -3.52  -265.861538    3             
iter:   3  18:22:41  -5.71  -3.64  -265.860454    2             
iter:   4  18:23:47  -4.92  -3.83  -265.860047    3             
iter:   5  18:24:52  -5.62  -4.02  -265.859402    3             
iter:   6  18:25:58  -5.85  -4.24  -265.859345    3             
iter:   7  18:27:03  -6.57  -4.34  -265.859259    2             
iter:   8  18:28:09  -6.93  -4.52  -265.859272    2             
iter:   9  18:29:14  -6.82  -4.63  -265.859291    2             
iter:  10  18:30:20  -7.95  -4.91  -265.859294    1             

Converged after 10 iterations.

Dipole moment: (27.058162, 22.520799, -1.163821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.846970
Potential:     +458.467376
External:        +0.000000
XC:            -124.143241
Entropy (-ST):   -0.547079
Local:          +10.937081
--------------------------
Free energy:   -266.132833
Extrapolated:  -265.859294

Fermi level: -3.28292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55976    0.23524
  0   295     -3.44665    0.20929
  0   296     -3.40137    0.19144
  0   297     -3.29815    0.13450

  1   294     -3.68596    0.24564
  1   295     -3.56957    0.23654
  1   296     -3.51242    0.22711
  1   297     -3.40405    0.19263



Forces in eV/Ang:
  0 Cu    0.01191   -0.00258    0.03826
  1 Cu    0.00585   -0.00745    0.04095
  2 Cu   -0.01776    0.00030    0.03619
  3 Cu   -0.00565    0.00244    0.04682
  4 Cu    0.02868   -0.00026   -0.04246
  5 Cu    0.00454   -0.01973    0.01102
  6 Cu   -0.01810    0.02936    0.07551
  7 Cu   -0.00250   -0.00290   -0.00097
  8 Cu    0.00407    0.00141    0.00677
  9 Cu    0.00574    0.00865    0.00316
 10 Cu   -0.00440    0.01026    0.01169
 11 Cu   -0.03166    0.02257    0.05648
 12 Cu    0.05039    0.00490   -0.02894
 13 Cu    0.01000   -0.00541   -0.03796
 14 Cu   -0.01032    0.01156    0.09364
 15 Cu   -0.00002   -0.01107   -0.01047
 16 Cu   -0.00139   -0.00098    0.02961
 17 Cu    0.00448    0.01733    0.02743
 18 Cu    0.00269   -0.00314    0.04986
 19 Cu    0.00078    0.01061    0.04455
 20 Cu   -0.00316   -0.00348   -0.00301
 21 Cu    0.01235   -0.02149   -0.01835
 22 Cu   -0.01912   -0.00182   -0.02397
 23 Cu   -0.00072   -0.01046    0.00564
 24 Cu   -0.00103   -0.00697    0.00747
 25 Cu   -0.01915   -0.00220    0.00139
 26 Cu   -0.00393    0.00214   -0.00699
 27 Cu    0.02400   -0.01154   -0.01215
 28 Cu    0.00612   -0.01111   -0.01668
 29 Cu    0.01070    0.00037   -0.00007
 30 Cu    0.00758    0.00520    0.05585
 31 Cu    0.00066   -0.01235    0.03702
 32 Cu    0.00264    0.00155   -0.01565
 33 Cu   -0.00583   -0.00051   -0.05337
 34 Cu    0.00294    0.00338   -0.00422
 35 Cu    0.02765    0.01293    0.02941
 36 Cu    0.15359    0.01143    0.15655
 37 Cu    0.00524    0.00116   -0.02423
 38 Cu   -0.00098   -0.00467    0.05713
 39 Cu   -0.00360    0.00888    0.04975
 40 Cu    0.00153    0.01205   -0.04839
 41 Cu    0.00380    0.00091   -0.03564
 42 Cu    0.00639    0.00006   -0.02954
 43 Cu    0.02489   -0.01425    0.06412
 44 Cu    0.00723   -0.03165    0.03304
 45 Cu   -0.00667   -0.00824   -0.02208
 46 Cu    0.05426   -0.12233    0.15419
 47 Cu    0.01358   -0.03198   -0.01888
 48 H     0.02865   -0.00368    0.01518
 49 H     0.04613   -0.00215    0.15665
 50 H     0.02193   -0.04514    0.04498
 51 H     0.38951   -0.30231    0.17739
 52 H    -0.30453    0.18127   -0.79921
 53 H    -0.01385   -0.00995    0.02056
 54 H    -0.01423    0.01382   -0.03262
 55 H     0.02370   -0.08663    0.02224
 56 H     0.11747   -0.84490    0.68782
 57 H    -0.01424    0.03942    0.02948
 58 H     0.03517    0.02410    0.02065
 59 H    -0.04800   -0.01809   -0.00406
 60 H    -0.00256    0.00951   -0.04829
 61 H    -0.02902   -0.05645    0.01864
 62 H    -0.02166   -0.04761   -0.05091
 63 H     0.11043    0.04456    0.10400
 64 H    -0.02603    0.02026    0.02113
 65 O     0.06170    0.04351   -0.19181
 66 O    -0.65907    1.53462   -1.13040
 67 O    -0.00408   -0.03612    0.05577
 68 O     0.06750    0.00282    0.43560
 69 O    -0.04864   -0.02078   -0.04988
 70 O     0.03569   -0.13493    0.00910
 71 O     0.02258    0.02253    0.08681
 72 O    -0.09187   -0.15914   -0.14578

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165641    1.483155   14.189429    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454079    3.703990   14.194582    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736426    1.482498   14.194639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005472    3.711042   14.222861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312934    4.442446   16.293422    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022848    2.212663   16.299902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724907    4.449721   16.391256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450680    2.201901   16.283764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736362    5.925523   14.200679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020893    8.153849   14.196437    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302085    5.926987   14.199813    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587704    8.158455   14.192428    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582892    6.679799   16.281262    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305872    8.907122   16.294365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030026    6.679733   16.290427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303635    1.479846   14.192219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600532    3.710778   14.204589    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178989    4.449726   16.318056    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592328    2.218880   16.282001    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164347    5.931483   14.187784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450551    8.142282   14.202817    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735299    8.893872   16.275974    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450791    6.660112   16.332855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162722    8.894673   16.271743    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251747    1.238015   20.031813    ( 0.0000,  0.0000,  0.0000)
  49 H      7.030277    2.101311   19.081574    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868174    2.073108   20.919700    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927682    4.237684   19.998987    ( 0.0000,  0.0000,  0.0000)
  52 H      2.898472    4.895283   17.710231    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618835    3.572385   20.073199    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986349    4.662500   19.009472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501845    1.292064   20.820215    ( 0.0000,  0.0000,  0.0000)
  56 H      4.266243    3.363739   20.365883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466793    5.911296   20.769165    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772466    6.668384   20.963075    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801835    8.777525   20.037906    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006837    8.915516   19.027364    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634863    7.871285   20.423437    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990210    8.517898   18.954663    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686492    5.648907   20.464291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619486    7.251608   20.544736    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423074    2.113166   19.989825    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912729    4.158730   19.848674    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101997    8.733116   19.912245    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909622    2.128941   21.184049    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077466    6.787557   21.060901    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819806    8.794470   19.987844    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107464    4.456661   19.967726    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157429    6.464497   20.831348    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:04  -4.31   +inf  -265.892506    3             
iter:   2  18:33:09  -5.46  -3.53  -265.891082    3             
iter:   3  18:34:15  -5.38  -3.62  -265.890785    3             
iter:   4  18:35:20  -4.90  -3.53  -265.888352    3             
iter:   5  18:36:25  -5.62  -3.82  -265.887939    3             
iter:   6  18:37:31  -5.59  -4.07  -265.887649    3             
iter:   7  18:38:36  -6.24  -4.21  -265.887562    3             
iter:   8  18:39:42  -6.63  -4.29  -265.887554    2             
iter:   9  18:40:47  -6.60  -4.47  -265.887602    2             
iter:  10  18:41:53  -7.04  -4.69  -265.887620    2             
iter:  11  18:42:58  -6.98  -4.51  -265.887569    2             
iter:  12  18:44:04  -8.08  -4.95  -265.887567    2             

Converged after 12 iterations.

Dipole moment: (27.066362, 22.529375, -1.154896) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.309207
Potential:     +458.782714
External:        +0.000000
XC:            -124.025624
Entropy (-ST):   -0.547030
Local:          +10.938065
--------------------------
Free energy:   -266.161082
Extrapolated:  -265.887567

Fermi level: -3.27547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55241    0.23525
  0   295     -3.43930    0.20933
  0   296     -3.39395    0.19145
  0   297     -3.29082    0.13457

  1   294     -3.67791    0.24561
  1   295     -3.56215    0.23655
  1   296     -3.50502    0.22713
  1   297     -3.39659    0.19263



Forces in eV/Ang:
  0 Cu    0.01182   -0.00231    0.04084
  1 Cu    0.00591   -0.00807    0.04348
  2 Cu   -0.01793    0.00060    0.03891
  3 Cu   -0.00590    0.00190    0.04942
  4 Cu    0.02843   -0.00088   -0.04322
  5 Cu    0.00419   -0.02013    0.01010
  6 Cu   -0.01785    0.02872    0.07451
  7 Cu   -0.00258   -0.00329   -0.00208
  8 Cu    0.00455    0.00053    0.00552
  9 Cu    0.00582    0.00797    0.00367
 10 Cu   -0.00465    0.00942    0.01061
 11 Cu   -0.03091    0.02181    0.05549
 12 Cu    0.04918    0.00542   -0.02462
 13 Cu    0.00941   -0.00450   -0.03517
 14 Cu    0.00208    0.00596    0.08269
 15 Cu    0.00051   -0.01060   -0.00767
 16 Cu   -0.00124   -0.00125    0.03198
 17 Cu    0.00456    0.01801    0.03005
 18 Cu    0.00261   -0.00344    0.05229
 19 Cu    0.00089    0.01126    0.04709
 20 Cu   -0.00285   -0.00268   -0.00437
 21 Cu    0.01225   -0.02131   -0.01914
 22 Cu   -0.01871   -0.00131   -0.02454
 23 Cu   -0.00087   -0.00969    0.00654
 24 Cu   -0.00138   -0.00660    0.00639
 25 Cu   -0.01825   -0.00168    0.00110
 26 Cu   -0.00323    0.00176   -0.00788
 27 Cu    0.02403   -0.01198   -0.00768
 28 Cu    0.00595   -0.01130   -0.01340
 29 Cu    0.01002   -0.00075    0.00470
 30 Cu    0.00784    0.00543    0.05822
 31 Cu    0.00085   -0.01305    0.03938
 32 Cu    0.00305    0.00116   -0.01701
 33 Cu   -0.00580   -0.00138   -0.05448
 34 Cu    0.00275    0.00318   -0.00516
 35 Cu    0.02756    0.01291    0.02894
 36 Cu    0.15012    0.01048    0.15792
 37 Cu    0.00590    0.00138   -0.02093
 38 Cu   -0.00106   -0.00505    0.05967
 39 Cu   -0.00378    0.00957    0.05253
 40 Cu    0.00148    0.01271   -0.04882
 41 Cu    0.00352    0.00172   -0.03637
 42 Cu    0.00610    0.00039   -0.02989
 43 Cu    0.02429   -0.01325    0.06253
 44 Cu    0.00693   -0.03121    0.03197
 45 Cu   -0.00685   -0.00944   -0.01840
 46 Cu    0.05456   -0.11899    0.15603
 47 Cu    0.01423   -0.03248   -0.01520
 48 H     0.02496    0.00054    0.01056
 49 H     0.01838   -0.00413    0.08308
 50 H     0.02484   -0.03333    0.04211
 51 H     0.15409   -0.24016    0.18494
 52 H    -0.31287    0.18539   -0.77881
 53 H    -0.00857    0.00614    0.01789
 54 H    -0.00768    0.00851   -0.00516
 55 H     0.02978   -0.05392    0.03493
 56 H    -0.05687   -0.34355    0.34679
 57 H    -0.00839    0.02311    0.02237
 58 H     0.02052    0.01966    0.01769
 59 H    -0.03754   -0.01983   -0.00408
 60 H    -0.00424    0.00600   -0.03689
 61 H    -0.02919   -0.05786    0.01897
 62 H    -0.01871   -0.04214   -0.02812
 63 H     0.06281   -0.00555    0.06819
 64 H    -0.02120   -0.00118    0.02210
 65 O     0.08510    0.03362   -0.10562
 66 O    -0.19322    0.90866   -0.77168
 67 O    -0.00556   -0.03902    0.03159
 68 O     0.03420   -0.01030    0.39468
 69 O    -0.03939   -0.00025   -0.04033
 70 O     0.02853   -0.13105    0.00028
 71 O    -0.00540    0.01479    0.06022
 72 O    -0.04652   -0.07418   -0.10771

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165676    1.483155   14.189512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454121    3.704060   14.194632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736392    1.482573   14.194760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005268    3.711195   14.223249    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313315    4.442475   16.293269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022931    2.212626   16.299672    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724724    4.449857   16.392139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450684    2.201883   16.283781    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736350    5.925448   14.200743    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020890    8.153798   14.196518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301940    5.926976   14.199851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587674    8.158469   14.192400    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583125    6.679675   16.281255    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305922    8.907013   16.294298    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030060    6.679697   16.290497    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303658    1.479868   14.192218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600711    3.710853   14.204799    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180105    4.449776   16.319175    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592365    2.218884   16.281890    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164554    5.931370   14.188331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450610    8.142077   14.203054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735247    8.893817   16.275873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451204    6.659232   16.333954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162837    8.894435   16.271670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251718    1.238146   20.031937    ( 0.0000,  0.0000,  0.0000)
  49 H      7.030778    2.101477   19.082271    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868339    2.072917   20.919302    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930045    4.235523   20.000549    ( 0.0000,  0.0000,  0.0000)
  52 H      2.899607    4.894502   17.707323    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618659    3.572417   20.073277    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986322    4.662514   19.009099    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501885    1.291574   20.819833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267192    3.357350   20.371053    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466813    5.911645   20.769163    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772947    6.668740   20.963223    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801473    8.777889   20.037843    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006765    8.915924   19.026890    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634853    7.871193   20.423499    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990153    8.518031   18.954329    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687197    5.649562   20.465137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619337    7.252127   20.544812    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423231    2.113567   19.988380    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908485    4.169342   19.841010    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102006    8.733247   19.912642    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910027    2.129103   21.186671    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077347    6.787500   21.060492    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820057    8.794015   19.987786    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107580    4.456828   19.968176    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156810    6.463878   20.830307    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:45:48  -4.09   +inf  -265.913456    3             
iter:   2  18:46:53  -4.91  -3.32  -265.910629    3             
iter:   3  18:47:59  -5.24  -3.41  -265.908622    3             
iter:   4  18:49:04  -4.81  -3.51  -265.905162    3             
iter:   5  18:50:09  -5.68  -3.71  -265.904803    3             
iter:   6  18:51:15  -5.42  -3.94  -265.904380    3             
iter:   7  18:52:20  -6.02  -4.14  -265.904261    3             
iter:   8  18:53:26  -6.73  -4.13  -265.904204    2             
iter:   9  18:54:31  -6.58  -4.33  -265.904223    2             
iter:  10  18:55:37  -6.90  -4.66  -265.904274    2             
iter:  11  18:56:42  -6.78  -4.47  -265.904244    2             
iter:  12  18:57:47  -8.23  -4.77  -265.904237    2             

Converged after 12 iterations.

Dipole moment: (27.074661, 22.540596, -1.142431) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.859602
Potential:     +459.169910
External:        +0.000000
XC:            -123.878063
Entropy (-ST):   -0.546961
Local:          +10.936998
--------------------------
Free energy:   -266.177718
Extrapolated:  -265.904237

Fermi level: -3.26595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54286    0.23524
  0   295     -3.42991    0.20937
  0   296     -3.38461    0.19153
  0   297     -3.28147    0.13468

  1   294     -3.66771    0.24558
  1   295     -3.55262    0.23654
  1   296     -3.49557    0.22714
  1   297     -3.38709    0.19264



Forces in eV/Ang:
  0 Cu    0.01203   -0.00276    0.03853
  1 Cu    0.00572   -0.00721    0.04149
  2 Cu   -0.01767    0.00015    0.03653
  3 Cu   -0.00552    0.00271    0.04724
  4 Cu    0.02890    0.00011   -0.04160
  5 Cu    0.00460   -0.02009    0.01160
  6 Cu   -0.01818    0.02976    0.07618
  7 Cu   -0.00263   -0.00311   -0.00075
  8 Cu    0.00434    0.00085    0.00599
  9 Cu    0.00541    0.00769    0.00494
 10 Cu   -0.00435    0.00931    0.01019
 11 Cu   -0.02954    0.02117    0.05379
 12 Cu    0.04937    0.00515   -0.02652
 13 Cu    0.00957   -0.00436   -0.03774
 14 Cu    0.01839   -0.00295    0.05995
 15 Cu    0.00026   -0.01025   -0.01010
 16 Cu   -0.00159   -0.00087    0.02991
 17 Cu    0.00440    0.01716    0.02777
 18 Cu    0.00280   -0.00303    0.05001
 19 Cu    0.00067    0.01047    0.04488
 20 Cu   -0.00332   -0.00348   -0.00356
 21 Cu    0.01212   -0.02171   -0.01790
 22 Cu   -0.01866   -0.00139   -0.02259
 23 Cu   -0.00077   -0.00961    0.00758
 24 Cu   -0.00118   -0.00645    0.00627
 25 Cu   -0.01690   -0.00175    0.00118
 26 Cu   -0.00313    0.00102   -0.00694
 27 Cu    0.02440   -0.01210   -0.00922
 28 Cu    0.00637   -0.01091   -0.01537
 29 Cu    0.01012   -0.00127    0.00291
 30 Cu    0.00737    0.00503    0.05600
 31 Cu    0.00065   -0.01210    0.03722
 32 Cu    0.00270    0.00150   -0.01584
 33 Cu   -0.00586   -0.00047   -0.05283
 34 Cu    0.00274    0.00361   -0.00491
 35 Cu    0.02768    0.01322    0.02930
 36 Cu    0.14506    0.00861    0.15255
 37 Cu    0.00694    0.00146   -0.02284
 38 Cu   -0.00090   -0.00467    0.05741
 39 Cu   -0.00342    0.00875    0.05025
 40 Cu    0.00161    0.01144   -0.04692
 41 Cu    0.00385    0.00087   -0.03511
 42 Cu    0.00619    0.00028   -0.02827
 43 Cu    0.02307   -0.01331    0.06131
 44 Cu    0.00666   -0.03143    0.03217
 45 Cu   -0.00651   -0.01026   -0.01998
 46 Cu    0.05386   -0.11428    0.15137
 47 Cu    0.01395   -0.03246   -0.01651
 48 H     0.02167    0.00399    0.00483
 49 H    -0.01399   -0.00647   -0.00349
 50 H     0.02162   -0.01720    0.04102
 51 H    -0.09706   -0.16817    0.18925
 52 H    -0.32574    0.19160   -0.74903
 53 H    -0.00355    0.02311    0.01513
 54 H     0.00047    0.00209    0.02807
 55 H     0.03792   -0.01108    0.05290
 56 H    -0.22352    0.17843   -0.01274
 57 H    -0.00197    0.00448    0.01431
 58 H     0.00069    0.01408    0.01380
 59 H    -0.02296   -0.02208   -0.00397
 60 H    -0.00650    0.00141   -0.02108
 61 H    -0.02928   -0.05905    0.01924
 62 H    -0.01511   -0.03528    0.00010
 63 H     0.00589   -0.06494    0.02500
 64 H    -0.01766   -0.02459    0.02192
 65 O     0.10901    0.02355   -0.00604
 66 O     0.27908    0.25743   -0.39085
 67 O    -0.00706   -0.04219    0.00391
 68 O    -0.00331   -0.02521    0.33545
 69 O    -0.02666    0.02218   -0.02817
 70 O     0.01819   -0.12499   -0.01068
 71 O    -0.03691    0.00708    0.03087
 72 O     0.00973    0.02153   -0.05980

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165727    1.483156   14.189628    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454178    3.704154   14.194710    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736343    1.482677   14.194926    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004994    3.711403   14.223774    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313841    4.442516   16.293065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023047    2.212576   16.299354    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724543    4.450008   16.393289    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450691    2.201865   16.283810    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736331    5.925344   14.200840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020885    8.153727   14.196628    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301747    5.926959   14.199907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587635    8.158485   14.192365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583451    6.679501   16.281257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305994    8.906861   16.294213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030104    6.679640   16.290604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303690    1.479902   14.192217    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600955    3.710958   14.205089    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181607    4.449831   16.320691    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592420    2.218891   16.281741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164837    5.931215   14.189083    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450690    8.141796   14.203378    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735175    8.893737   16.275742    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451769    6.658054   16.335450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162998    8.894106   16.271579    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251636    1.238365   20.032076    ( 0.0000,  0.0000,  0.0000)
  49 H      7.031290    2.101707   19.082680    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868558    2.072760   20.918679    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931716    4.232964   20.002774    ( 0.0000,  0.0000,  0.0000)
  52 H      2.901425    4.893258   17.703704    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618442    3.572576   20.073362    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986339    4.662488   19.008768    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501975    1.291162   20.819359    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267368    3.351890   20.375887    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466890    5.912020   20.769095    ( 0.0000,  0.0000,  0.0000)
  58 H      6.773520    6.669213   20.963405    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801055    8.778420   20.037754    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006647    8.916490   19.026312    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634855    7.871084   20.423581    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990103    8.518293   18.954033    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687828    5.650146   20.466061    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619161    7.252730   20.544913    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423576    2.114063   19.986991    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905692    4.179743   19.832963    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102010    8.733445   19.913039    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910352    2.129257   21.189892    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077271    6.787570   21.059999    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820346    8.793463   19.987647    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107538    4.457011   19.968619    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156289    6.463641   20.829158    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:04  -4.12   +inf  -265.915249    3             
iter:   2  19:01:10  -4.91  -3.33  -265.912525    3             
iter:   3  19:02:15  -5.30  -3.41  -265.910331    3             
iter:   4  19:03:20  -4.82  -3.54  -265.907012    3             
iter:   5  19:04:26  -5.73  -3.74  -265.906729    3             
iter:   6  19:05:31  -5.49  -3.95  -265.906239    3             
iter:   7  19:06:37  -6.02  -4.14  -265.906139    3             
iter:   8  19:07:42  -6.75  -4.17  -265.906114    2             
iter:   9  19:08:48  -6.46  -4.35  -265.906166    2             
iter:  10  19:09:53  -6.85  -4.62  -265.906206    2             
iter:  11  19:10:59  -6.77  -4.40  -265.906134    2             
iter:  12  19:12:04  -8.13  -4.87  -265.906129    2             

Converged after 12 iterations.

Dipole moment: (27.079440, 22.559029, -1.131704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.311743
Potential:     +459.474853
External:        +0.000000
XC:            -123.729399
Entropy (-ST):   -0.546992
Local:          +10.933655
--------------------------
Free energy:   -266.179625
Extrapolated:  -265.906129

Fermi level: -3.25699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53384    0.23524
  0   295     -3.42108    0.20941
  0   296     -3.37581    0.19160
  0   297     -3.27262    0.13475

  1   294     -3.65807    0.24555
  1   295     -3.54361    0.23654
  1   296     -3.48677    0.22718
  1   297     -3.37812    0.19263



Forces in eV/Ang:
  0 Cu    0.01146   -0.00225    0.04164
  1 Cu    0.00580   -0.00830    0.04451
  2 Cu   -0.01777    0.00064    0.03965
  3 Cu   -0.00619    0.00156    0.05017
  4 Cu    0.02870   -0.00105   -0.04200
  5 Cu    0.00411   -0.02072    0.01083
  6 Cu   -0.01779    0.02903    0.07599
  7 Cu   -0.00292   -0.00340   -0.00171
  8 Cu    0.00483   -0.00029    0.00282
  9 Cu    0.00522    0.00645    0.00401
 10 Cu   -0.00431    0.00797    0.00703
 11 Cu   -0.02771    0.01992    0.05061
 12 Cu    0.04866    0.00506   -0.02347
 13 Cu    0.00876   -0.00381   -0.03394
 14 Cu    0.04270   -0.01613    0.03056
 15 Cu    0.00178   -0.01154   -0.00845
 16 Cu   -0.00092   -0.00140    0.03282
 17 Cu    0.00490    0.01828    0.03094
 18 Cu    0.00225   -0.00353    0.05274
 19 Cu    0.00081    0.01164    0.04788
 20 Cu   -0.00277   -0.00237   -0.00482
 21 Cu    0.01219   -0.02173   -0.01823
 22 Cu   -0.01782   -0.00075   -0.02211
 23 Cu   -0.00072   -0.00824    0.00740
 24 Cu   -0.00165   -0.00564    0.00377
 25 Cu   -0.01518   -0.00118   -0.00017
 26 Cu   -0.00223    0.00036   -0.00918
 27 Cu    0.02385   -0.01242   -0.00753
 28 Cu    0.00588   -0.01080   -0.01394
 29 Cu    0.01129   -0.00141    0.00375
 30 Cu    0.00804    0.00543    0.05885
 31 Cu    0.00123   -0.01325    0.04002
 32 Cu    0.00347    0.00119   -0.01757
 33 Cu   -0.00600   -0.00178   -0.05383
 34 Cu    0.00235    0.00355   -0.00753
 35 Cu    0.02746    0.01337    0.02755
 36 Cu    0.13623    0.00605    0.14800
 37 Cu    0.00754    0.00178   -0.02123
 38 Cu   -0.00102   -0.00525    0.06035
 39 Cu   -0.00403    0.00995    0.05341
 40 Cu    0.00174    0.01221   -0.04692
 41 Cu    0.00316    0.00224   -0.03555
 42 Cu    0.00532    0.00090   -0.02821
 43 Cu    0.02156   -0.01198    0.05731
 44 Cu    0.00629   -0.03094    0.02949
 45 Cu   -0.00621   -0.01087   -0.01744
 46 Cu    0.05291   -0.10568    0.14663
 47 Cu    0.01472   -0.03309   -0.01485
 48 H     0.02094    0.00407   -0.00004
 49 H    -0.04074   -0.00831   -0.07555
 50 H     0.00454    0.00172    0.04469
 51 H    -0.25613   -0.10356    0.17879
 52 H    -0.34324    0.20009   -0.71085
 53 H    -0.00165    0.03397    0.01366
 54 H     0.00808   -0.00368    0.05797
 55 H     0.04660    0.03568    0.07422
 56 H    -0.33164    0.59226   -0.30436
 57 H     0.00276   -0.01064    0.00787
 58 H    -0.02185    0.00876    0.00972
 59 H    -0.00550   -0.02410   -0.00370
 60 H    -0.00896   -0.00299   -0.00346
 61 H    -0.02923   -0.05939    0.01929
 62 H    -0.01171   -0.02890    0.02620
 63 H    -0.04322   -0.11460   -0.01279
 64 H    -0.01841   -0.04075    0.01952
 65 O     0.12324    0.01730    0.07943
 66 O     0.59783   -0.28899   -0.05204
 67 O    -0.00803   -0.04507   -0.02053
 68 O    -0.03241   -0.04099    0.26224
 69 O    -0.01030    0.04003   -0.01544
 70 O     0.00399   -0.11648   -0.02268
 71 O    -0.05948    0.00200    0.00719
 72 O     0.06492    0.09848   -0.01168

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165795    1.483152   14.189764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454252    3.704268   14.194812    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736283    1.482803   14.195123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004660    3.711658   14.224420    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314499    4.442567   16.292824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023190    2.212517   16.298965    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724452    4.450125   16.394603    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450705    2.201840   16.283855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736309    5.925217   14.200969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020876    8.153641   14.196756    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301514    5.926940   14.199974    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587590    8.158498   14.192313    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583863    6.679277   16.281275    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306084    8.906669   16.294116    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030161    6.679562   16.290751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303727    1.479946   14.192208    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601259    3.711090   14.205447    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183437    4.449880   16.322561    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592495    2.218900   16.281561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165185    5.931025   14.190014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450789    8.141445   14.203773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735086    8.893630   16.275591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452474    6.656630   16.337300    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163204    8.893689   16.271476    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251504    1.238667   20.032211    ( 0.0000,  0.0000,  0.0000)
  49 H      7.031707    2.101989   19.082546    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868757    2.072708   20.917869    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932141    4.230268   20.005596    ( 0.0000,  0.0000,  0.0000)
  52 H      2.903802    4.891622   17.699493    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618193    3.572893   20.073449    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986425    4.662403   19.008594    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502147    1.291008   20.818890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.266363    3.348960   20.379233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467039    5.912361   20.768942    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774090    6.669777   20.963604    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800650    8.779094   20.037642    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006477    8.917183   19.025706    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634865    7.870953   20.423684    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990072    8.518696   18.953875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688206    5.650466   20.466914    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618955    7.253347   20.545030    ( 0.0000,  0.0000,  0.0000)
  65 O      7.424162    2.114622   19.985983    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905500    4.187817   19.825885    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102005    8.733688   19.913343    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910490    2.129340   21.193388    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077298    6.787827   21.059476    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820614    8.792840   19.987387    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107262    4.457192   19.968969    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156070    6.464055   20.828088    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:20  -4.29   +inf  -265.908774    3             
iter:   2  19:15:25  -5.27  -3.47  -265.906942    3             
iter:   3  19:16:30  -5.36  -3.57  -265.906139    3             
iter:   4  19:17:36  -4.98  -3.57  -265.903755    3             
iter:   5  19:18:41  -5.76  -3.78  -265.903527    3             
iter:   6  19:19:47  -5.59  -4.06  -265.903176    3             
iter:   7  19:20:52  -6.19  -4.15  -265.903070    3             
iter:   8  19:21:57  -6.69  -4.19  -265.903020    2             
iter:   9  19:23:03  -6.73  -4.39  -265.903039    2             
iter:  10  19:24:08  -6.99  -4.64  -265.903085    2             
iter:  11  19:25:14  -7.27  -4.57  -265.903070    2             
iter:  12  19:26:19  -8.08  -4.83  -265.903056    2             

Converged after 12 iterations.

Dipole moment: (27.076604, 22.583569, -1.124321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.959610
Potential:     +459.963760
External:        +0.000000
XC:            -123.566270
Entropy (-ST):   -0.546951
Local:          +10.932540
--------------------------
Free energy:   -266.176531
Extrapolated:  -265.903056

Fermi level: -3.25101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52788    0.23524
  0   295     -3.41514    0.20943
  0   296     -3.36998    0.19167
  0   297     -3.26667    0.13477

  1   294     -3.65177    0.24554
  1   295     -3.53767    0.23654
  1   296     -3.48100    0.22722
  1   297     -3.37217    0.19264



Forces in eV/Ang:
  0 Cu    0.01201   -0.00294    0.04020
  1 Cu    0.00565   -0.00680    0.04336
  2 Cu   -0.01752   -0.00003    0.03822
  3 Cu   -0.00548    0.00299    0.04892
  4 Cu    0.02963    0.00042   -0.03959
  5 Cu    0.00473   -0.02079    0.01370
  6 Cu   -0.01837    0.03097    0.07893
  7 Cu   -0.00300   -0.00302    0.00055
  8 Cu    0.00440   -0.00046    0.00438
  9 Cu    0.00411    0.00542    0.00500
 10 Cu   -0.00386    0.00707    0.00711
 11 Cu   -0.02452    0.01855    0.04789
 12 Cu    0.04955    0.00410   -0.02059
 13 Cu    0.00923   -0.00459   -0.03064
 14 Cu    0.07007   -0.03183   -0.00346
 15 Cu    0.00189   -0.01332   -0.00674
 16 Cu   -0.00160   -0.00080    0.03173
 17 Cu    0.00440    0.01684    0.02959
 18 Cu    0.00277   -0.00288    0.05142
 19 Cu    0.00063    0.01018    0.04646
 20 Cu   -0.00339   -0.00375   -0.00320
 21 Cu    0.01224   -0.02245   -0.01653
 22 Cu   -0.01770   -0.00085   -0.01864
 23 Cu   -0.00043   -0.00740    0.00808
 24 Cu   -0.00131   -0.00509    0.00448
 25 Cu   -0.01258   -0.00129    0.00012
 26 Cu   -0.00178   -0.00072   -0.00681
 27 Cu    0.02366   -0.01185   -0.00569
 28 Cu    0.00655   -0.00973   -0.01208
 29 Cu    0.01348   -0.00086    0.00489
 30 Cu    0.00726    0.00477    0.05753
 31 Cu    0.00066   -0.01163    0.03881
 32 Cu    0.00295    0.00168   -0.01528
 33 Cu   -0.00626   -0.00027   -0.05097
 34 Cu    0.00248    0.00436   -0.00588
 35 Cu    0.02707    0.01365    0.02843
 36 Cu    0.12535    0.00211    0.14179
 37 Cu    0.00865    0.00133   -0.01818
 38 Cu   -0.00087   -0.00453    0.05923
 39 Cu   -0.00335    0.00850    0.05211
 40 Cu    0.00198    0.01004   -0.04328
 41 Cu    0.00354    0.00085   -0.03339
 42 Cu    0.00520    0.00087   -0.02555
 43 Cu    0.01907   -0.01159    0.05518
 44 Cu    0.00558   -0.03080    0.03047
 45 Cu   -0.00577   -0.01091   -0.01438
 46 Cu    0.05071   -0.09512    0.14119
 47 Cu    0.01444   -0.03253   -0.01220
 48 H     0.02346   -0.00033   -0.00385
 49 H    -0.05064   -0.00964   -0.10772
 50 H    -0.02690    0.01912    0.05570
 51 H    -0.24912   -0.04938    0.13797
 52 H    -0.36530    0.21122   -0.66590
 53 H    -0.00477    0.03423    0.01329
 54 H     0.01371   -0.00651    0.07468
 55 H     0.05437    0.07544    0.09662
 56 H    -0.36578    0.84460   -0.49058
 57 H     0.00393   -0.01683    0.00448
 58 H    -0.04196    0.00531    0.00563
 59 H     0.01193   -0.02662   -0.00386
 60 H    -0.01099   -0.00740    0.01174
 61 H    -0.02906   -0.05856    0.01833
 62 H    -0.00963   -0.02498    0.04242
 63 H    -0.06984   -0.13465   -0.03532
 64 H    -0.02478   -0.04417    0.01381
 65 O     0.11881    0.01638    0.11728
 66 O     0.65003   -0.61949    0.19033
 67 O    -0.00794   -0.04637   -0.03500
 68 O    -0.03530   -0.06523    0.19605
 69 O     0.00678    0.04740   -0.00638
 70 O    -0.01066   -0.10800   -0.03337
 71 O    -0.06443    0.00451   -0.00511
 72 O     0.10111    0.12718    0.02079

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165876    1.483143   14.189921    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454338    3.704395   14.194939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736214    1.482944   14.195345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004284    3.711950   14.225161    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315273    4.442623   16.292560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023357    2.212448   16.298527    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724537    4.450156   16.395948    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450726    2.201803   16.283919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736283    5.925070   14.201128    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020865    8.153543   14.196901    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301256    5.926919   14.200050    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587544    8.158506   14.192255    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584347    6.679014   16.281309    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306192    8.906446   16.294013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030239    6.679469   16.290936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303768    1.480002   14.192195    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601614    3.711247   14.205866    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185501    4.449910   16.324710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592591    2.218910   16.281362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165580    5.930807   14.191088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450902    8.141035   14.204231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734984    8.893501   16.275431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453289    6.655040   16.339429    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163447    8.893199   16.271370    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251346    1.239020   20.032327    ( 0.0000,  0.0000,  0.0000)
  49 H      7.031995    2.102303   19.081827    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868815    2.072812   20.916960    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931520    4.227654   20.008779    ( 0.0000,  0.0000,  0.0000)
  52 H      2.906506    4.889733   17.694834    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617907    3.573346   20.073540    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986593    4.662258   19.008628    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502426    1.291231   20.818526    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264164    3.349267   20.380516    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467250    5.912645   20.768710    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774574    6.670399   20.963802    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800324    8.779866   20.037510    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006255    8.917958   19.025138    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634877    7.870796   20.423806    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990062    8.519220   18.953901    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688262    5.650465   20.467614    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618697    7.253948   20.545142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.424953    2.115231   19.985456    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907782    4.192564   19.820606    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101990    8.733952   19.913507    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910457    2.129265   21.196864    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077470    6.788275   21.058961    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820807    8.792169   19.986982    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106763    4.457380   19.969193    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156252    6.465131   20.827213    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:37  -4.42   +inf  -265.910672    3             
iter:   2  19:29:42  -4.87  -3.34  -265.908579    3             
iter:   3  19:30:48  -5.50  -3.44  -265.905797    3             
iter:   4  19:31:53  -5.12  -3.73  -265.904619    3             
iter:   5  19:32:59  -5.88  -3.95  -265.904382    3             
iter:   6  19:34:04  -5.98  -4.09  -265.904225    3             
iter:   7  19:35:10  -6.30  -4.25  -265.904099    2             
iter:   8  19:36:15  -6.98  -4.42  -265.904109    2             
iter:   9  19:37:21  -6.95  -4.50  -265.904125    2             
iter:  10  19:38:26  -7.04  -4.51  -265.904101    2             
iter:  11  19:39:31  -7.90  -4.68  -265.904105    2             

Converged after 11 iterations.

Dipole moment: (27.063682, 22.617999, -1.122058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.321100
Potential:     +460.210076
External:        +0.000000
XC:            -123.449856
Entropy (-ST):   -0.546956
Local:          +10.930253
--------------------------
Free energy:   -266.177583
Extrapolated:  -265.904105

Fermi level: -3.24944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52635    0.23524
  0   295     -3.41359    0.20943
  0   296     -3.36859    0.19175
  0   297     -3.26506    0.13474

  1   294     -3.65007    0.24553
  1   295     -3.53611    0.23654
  1   296     -3.47974    0.22728
  1   297     -3.37058    0.19263



Forces in eV/Ang:
  0 Cu    0.01157   -0.00251    0.03968
  1 Cu    0.00554   -0.00804    0.04292
  2 Cu   -0.01741    0.00042    0.03765
  3 Cu   -0.00584    0.00169    0.04829
  4 Cu    0.02985   -0.00043   -0.03927
  5 Cu    0.00485   -0.02152    0.01343
  6 Cu   -0.01855    0.03082    0.07966
  7 Cu   -0.00366   -0.00302   -0.00034
  8 Cu    0.00515   -0.00101    0.00213
  9 Cu    0.00346    0.00472    0.00438
 10 Cu   -0.00387    0.00597    0.00407
 11 Cu   -0.02218    0.01762    0.04404
 12 Cu    0.05015    0.00422   -0.01943
 13 Cu    0.00874   -0.00425   -0.02725
 14 Cu    0.10181   -0.04914   -0.04862
 15 Cu    0.00308   -0.01553   -0.00696
 16 Cu   -0.00127   -0.00124    0.03124
 17 Cu    0.00481    0.01803    0.02900
 18 Cu    0.00229   -0.00329    0.05088
 19 Cu    0.00052    0.01141    0.04583
 20 Cu   -0.00330   -0.00293   -0.00433
 21 Cu    0.01199   -0.02287   -0.01622
 22 Cu   -0.01660   -0.00032   -0.01673
 23 Cu   -0.00084   -0.00594    0.00841
 24 Cu   -0.00241   -0.00488    0.00282
 25 Cu   -0.01036   -0.00136   -0.00013
 26 Cu   -0.00034   -0.00237   -0.00771
 27 Cu    0.02309   -0.01268   -0.00652
 28 Cu    0.00634   -0.00995   -0.01189
 29 Cu    0.01605   -0.00064    0.00252
 30 Cu    0.00759    0.00515    0.05673
 31 Cu    0.00113   -0.01292    0.03796
 32 Cu    0.00351    0.00162   -0.01709
 33 Cu   -0.00621   -0.00106   -0.05109
 34 Cu    0.00197    0.00504   -0.00812
 35 Cu    0.02726    0.01459    0.02759
 36 Cu    0.11223   -0.00151    0.13152
 37 Cu    0.00991    0.00226   -0.01700
 38 Cu   -0.00075   -0.00498    0.05876
 39 Cu   -0.00364    0.00976    0.05167
 40 Cu    0.00268    0.01000   -0.04221
 41 Cu    0.00275    0.00196   -0.03339
 42 Cu    0.00441    0.00160   -0.02441
 43 Cu    0.01769   -0.01078    0.05169
 44 Cu    0.00533   -0.03137    0.02893
 45 Cu   -0.00562   -0.01216   -0.01329
 46 Cu    0.04856   -0.08245    0.13089
 47 Cu    0.01535   -0.03351   -0.01215
 48 H     0.02887   -0.00829   -0.00441
 49 H    -0.04282   -0.00963   -0.09325
 50 H    -0.06768    0.03349    0.07178
 51 H    -0.10212   -0.01125    0.07681
 52 H    -0.39082    0.22408   -0.61794
 53 H    -0.01184    0.02407    0.01544
 54 H     0.01681   -0.00625    0.07644
 55 H     0.05889    0.10304    0.11588
 56 H    -0.34089    0.94047   -0.57005
 57 H     0.00223   -0.01447    0.00516
 58 H    -0.05606    0.00430    0.00316
 59 H     0.02618   -0.02825   -0.00357
 60 H    -0.01228   -0.00979    0.02233
 61 H    -0.02856   -0.05668    0.01746
 62 H    -0.00908   -0.02422    0.04598
 63 H    -0.06804   -0.12008   -0.03604
 64 H    -0.03504   -0.03471    0.00721
 65 O     0.09398    0.02001    0.10723
 66 O     0.47934   -0.77942    0.36005
 67 O    -0.00704   -0.04664   -0.03472
 68 O    -0.01640   -0.08824    0.13491
 69 O     0.02242    0.04302    0.00080
 70 O    -0.02541   -0.09882   -0.03932
 71 O    -0.04712    0.01096   -0.00114
 72 O     0.11259    0.10345    0.03517

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165971    1.483129   14.190088    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454433    3.704533   14.195088    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736136    1.483096   14.195578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003876    3.712275   14.225977    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316151    4.442685   16.292277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023545    2.212372   16.298053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724894    4.450048   16.397170    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450758    2.201746   16.283995    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736255    5.924910   14.201319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020848    8.153434   14.197054    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300984    5.926894   14.200133    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587500    8.158503   14.192187    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584891    6.678715   16.281354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306316    8.906195   16.293903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030345    6.679363   16.291143    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303812    1.480073   14.192170    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602014    3.711431   14.206336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187721    4.449908   16.327063    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592710    2.218923   16.281148    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166011    5.930567   14.192275    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451026    8.140567   14.204741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734870    8.893348   16.275264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454192    6.653352   16.341768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163727    8.892642   16.271259    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251193    1.239386   20.032423    ( 0.0000,  0.0000,  0.0000)
  49 H      7.032191    2.102642   19.080648    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868593    2.073110   20.916044    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930533    4.225246   20.012062    ( 0.0000,  0.0000,  0.0000)
  52 H      2.909344    4.887706   17.689850    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617560    3.573879   20.073645    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986843    4.662062   19.008861    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502821    1.291897   20.818346    ( 0.0000,  0.0000,  0.0000)
  56 H      4.260958    3.352891   20.379606    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467508    5.912886   20.768417    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774919    6.671065   20.963991    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800125    8.780705   20.037362    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005983    8.918787   19.024649    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634886    7.870613   20.423942    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990070    8.519842   18.954106    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688039    5.650218   20.468171    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618351    7.254561   20.545226    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425849    2.115895   19.985328    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911635    4.193719   19.817582    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101966    8.734221   19.913547    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910341    2.128957   21.200090    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077827    6.788875   21.058483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820877    8.791470   19.986426    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106129    4.457601   19.969324    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156837    6.466700   20.826565    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:57  -4.61   +inf  -265.913353    3             
iter:   2  19:45:03  -5.95  -3.77  -265.912858    2             
iter:   3  19:46:08  -5.68  -3.80  -265.912741    3             
iter:   4  19:47:14  -5.50  -3.74  -265.912302    3             
iter:   5  19:48:19  -6.18  -4.01  -265.911963    3             
iter:   6  19:49:25  -5.87  -4.13  -265.911900    3             
iter:   7  19:50:30  -7.00  -4.38  -265.911881    3             
iter:   8  19:51:36  -7.23  -4.43  -265.911849    2             
iter:   9  19:52:41  -7.06  -4.60  -265.911842    2             
iter:  10  19:53:47  -7.08  -4.53  -265.911841    2             
iter:  11  19:54:52  -8.20  -4.87  -265.911845    2             

Converged after 11 iterations.

Dipole moment: (27.036261, 22.660243, -1.123650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.450187
Potential:     +460.272204
External:        +0.000000
XC:            -123.395765
Entropy (-ST):   -0.546879
Local:          +10.935342
--------------------------
Free energy:   -266.185285
Extrapolated:  -265.911845

Fermi level: -3.25066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52749    0.23523
  0   295     -3.41473    0.20941
  0   296     -3.37008    0.19187
  0   297     -3.26611    0.13463

  1   294     -3.65159    0.24554
  1   295     -3.53731    0.23654
  1   296     -3.48132    0.22736
  1   297     -3.37179    0.19263



Forces in eV/Ang:
  0 Cu    0.01156   -0.00262    0.03950
  1 Cu    0.00566   -0.00743    0.04288
  2 Cu   -0.01747    0.00028    0.03758
  3 Cu   -0.00587    0.00215    0.04813
  4 Cu    0.03053   -0.00017   -0.03900
  5 Cu    0.00483   -0.02198    0.01463
  6 Cu   -0.01854    0.03206    0.08131
  7 Cu   -0.00370   -0.00278    0.00016
  8 Cu    0.00455   -0.00216    0.00096
  9 Cu    0.00178    0.00290    0.00258
 10 Cu   -0.00336    0.00406    0.00181
 11 Cu   -0.01801    0.01561    0.03883
 12 Cu    0.05143    0.00333   -0.01850
 13 Cu    0.00980   -0.00613   -0.02628
 14 Cu    0.13116   -0.06508   -0.09129
 15 Cu    0.00343   -0.01849   -0.00806
 16 Cu   -0.00124   -0.00109    0.03109
 17 Cu    0.00473    0.01745    0.02883
 18 Cu    0.00234   -0.00314    0.05052
 19 Cu    0.00068    0.01080    0.04552
 20 Cu   -0.00323   -0.00333   -0.00441
 21 Cu    0.01246   -0.02347   -0.01645
 22 Cu   -0.01599   -0.00012   -0.01474
 23 Cu   -0.00055   -0.00378    0.00667
 24 Cu   -0.00187   -0.00368    0.00156
 25 Cu   -0.00736   -0.00066   -0.00172
 26 Cu    0.00012   -0.00290   -0.00777
 27 Cu    0.02219   -0.01166   -0.00740
 28 Cu    0.00687   -0.00875   -0.01283
 29 Cu    0.01915    0.00043    0.00138
 30 Cu    0.00765    0.00494    0.05679
 31 Cu    0.00103   -0.01229    0.03781
 32 Cu    0.00359    0.00193   -0.01709
 33 Cu   -0.00680   -0.00071   -0.05074
 34 Cu    0.00232    0.00516   -0.00885
 35 Cu    0.02694    0.01446    0.02624
 36 Cu    0.10068   -0.00582    0.12237
 37 Cu    0.01087    0.00114   -0.01601
 38 Cu   -0.00085   -0.00475    0.05873
 39 Cu   -0.00372    0.00918    0.05150
 40 Cu    0.00277    0.00875   -0.04037
 41 Cu    0.00260    0.00177   -0.03317
 42 Cu    0.00343    0.00196   -0.02386
 43 Cu    0.01488   -0.00968    0.04695
 44 Cu    0.00443   -0.03085    0.02772
 45 Cu   -0.00468   -0.01236   -0.01325
 46 Cu    0.04673   -0.07103    0.12269
 47 Cu    0.01498   -0.03292   -0.01268
 48 H     0.03503   -0.01652   -0.00435
 49 H    -0.01994   -0.00918   -0.04333
 50 H    -0.10427    0.04157    0.09051
 51 H     0.10873    0.01877    0.00348
 52 H    -0.41843    0.23868   -0.57006
 53 H    -0.02132    0.00829    0.01738
 54 H     0.01657   -0.00270    0.06365
 55 H     0.05860    0.11049    0.12949
 56 H    -0.26869    0.89638   -0.55404
 57 H    -0.00208   -0.00511    0.00768
 58 H    -0.06008    0.00599    0.00109
 59 H     0.03450   -0.03072   -0.00437
 60 H    -0.01250   -0.01185    0.02504
 61 H    -0.02821   -0.05431    0.01542
 62 H    -0.01030   -0.02671    0.03666
 63 H    -0.04159   -0.07512   -0.02086
 64 H    -0.04474   -0.01890    0.00017
 65 O     0.05998    0.02457    0.05449
 66 O     0.18341   -0.73975    0.41363
 67 O    -0.00591   -0.04443   -0.02387
 68 O     0.02088   -0.11111    0.10093
 69 O     0.02940    0.03063    0.00298
 70 O    -0.03436   -0.09255   -0.04071
 71 O    -0.02141    0.02066    0.01264
 72 O     0.09616    0.03980    0.02719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166092    1.483103   14.190279    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454544    3.704691   14.195272    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736043    1.483269   14.195837    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003403    3.712662   14.226945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317246    4.442757   16.291945    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023780    2.212271   16.297490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725718    4.449705   16.398227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450807    2.201647   16.284090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736220    5.924724   14.201560    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020825    8.153306   14.197228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300679    5.926866   14.200225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587456    8.158484   14.192100    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585559    6.678347   16.281410    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306474    8.905890   16.293768    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030509    6.679235   16.291395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303863    1.480169   14.192126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602506    3.711663   14.206907    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190302    4.449850   16.329858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592871    2.218936   16.280896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166519    5.930279   14.193697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451173    8.139988   14.205356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734736    8.893151   16.275070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455282    6.651428   16.344554    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164076    8.891951   16.271125    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251060    1.239765   20.032508    ( 0.0000,  0.0000,  0.0000)
  49 H      7.032411    2.103045   19.079065    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867866    2.073692   20.915110    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930028    4.222921   20.015497    ( 0.0000,  0.0000,  0.0000)
  52 H      2.912529    4.885361   17.684109    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617065    3.574488   20.073787    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987212    4.661806   19.009284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503389    1.293163   20.818416    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256590    3.360404   20.376223    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467825    5.913148   20.768037    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775131    6.671861   20.964182    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800082    8.781693   20.037176    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005622    8.919755   19.024207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634890    7.870388   20.424103    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990091    8.520623   18.954491    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687607    5.649872   20.468705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617822    7.255324   20.545259    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426814    2.116717   19.985380    ( 0.0000,  0.0000,  0.0000)
  66 O      3.916264    4.191245   19.816951    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101935    8.734531   19.913505    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910296    2.128252   21.203234    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078458    6.789653   21.058001    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820774    8.790677   19.985633    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105395    4.457929   19.969433    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157856    6.468688   20.826055    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:18  -4.27   +inf  -265.934755    3             
iter:   2  20:00:23  -4.61  -3.23  -265.931107    3             
iter:   3  20:01:28  -5.33  -3.31  -265.926396    2             
iter:   4  20:02:34  -5.24  -3.70  -265.925818    3             
iter:   5  20:03:39  -5.64  -3.91  -265.925335    3             
iter:   6  20:04:45  -5.83  -4.05  -265.925203    3             
iter:   7  20:05:50  -6.14  -4.25  -265.925276    2             
iter:   8  20:06:56  -7.00  -4.43  -265.925192    2             
iter:   9  20:08:01  -6.52  -4.48  -265.925121    2             
iter:  10  20:09:07  -7.55  -4.74  -265.925124    2             

Converged after 10 iterations.

Dipole moment: (26.987371, 22.714995, -1.131482) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.178074
Potential:     +460.021708
External:        +0.000000
XC:            -123.440795
Entropy (-ST):   -0.546776
Local:          +10.945425
--------------------------
Free energy:   -266.198512
Extrapolated:  -265.925124

Fermi level: -3.25632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53317    0.23524
  0   295     -3.42027    0.20936
  0   296     -3.37600    0.19199
  0   297     -3.27150    0.13447

  1   294     -3.65783    0.24557
  1   295     -3.54304    0.23655
  1   296     -3.48743    0.22745
  1   297     -3.37750    0.19265



Forces in eV/Ang:
  0 Cu    0.01149   -0.00266    0.04003
  1 Cu    0.00562   -0.00699    0.04358
  2 Cu   -0.01757    0.00029    0.03822
  3 Cu   -0.00599    0.00237    0.04876
  4 Cu    0.03119   -0.00001   -0.03703
  5 Cu    0.00478   -0.02263    0.01705
  6 Cu   -0.01849    0.03326    0.08426
  7 Cu   -0.00369   -0.00259    0.00189
  8 Cu    0.00395   -0.00339    0.00080
  9 Cu   -0.00018    0.00137    0.00233
 10 Cu   -0.00290    0.00189    0.00042
 11 Cu   -0.01306    0.01322    0.03322
 12 Cu    0.05186    0.00238   -0.01387
 13 Cu    0.01084   -0.00759   -0.02151
 14 Cu    0.16357   -0.08252   -0.13739
 15 Cu    0.00421   -0.02120   -0.00678
 16 Cu   -0.00129   -0.00088    0.03192
 17 Cu    0.00475    0.01716    0.02956
 18 Cu    0.00239   -0.00309    0.05108
 19 Cu    0.00079    0.01036    0.04605
 20 Cu   -0.00315   -0.00355   -0.00323
 21 Cu    0.01281   -0.02410   -0.01511
 22 Cu   -0.01503    0.00023   -0.01084
 23 Cu   -0.00066   -0.00135    0.00645
 24 Cu   -0.00138   -0.00267    0.00134
 25 Cu   -0.00378    0.00015   -0.00219
 26 Cu    0.00080   -0.00391   -0.00647
 27 Cu    0.02097   -0.01103   -0.00565
 28 Cu    0.00743   -0.00748   -0.01064
 29 Cu    0.02262    0.00099    0.00271
 30 Cu    0.00782    0.00479    0.05730
 31 Cu    0.00117   -0.01203    0.03828
 32 Cu    0.00369    0.00214   -0.01579
 33 Cu   -0.00736   -0.00045   -0.04869
 34 Cu    0.00282    0.00520   -0.00850
 35 Cu    0.02666    0.01432    0.02559
 36 Cu    0.08663   -0.01100    0.11264
 37 Cu    0.01203    0.00028   -0.01105
 38 Cu   -0.00088   -0.00458    0.05966
 39 Cu   -0.00383    0.00879    0.05230
 40 Cu    0.00299    0.00736   -0.03654
 41 Cu    0.00229    0.00168   -0.03138
 42 Cu    0.00222    0.00252   -0.02129
 43 Cu    0.01203   -0.00848    0.04280
 44 Cu    0.00333   -0.03034    0.02712
 45 Cu   -0.00337   -0.01270   -0.01009
 46 Cu    0.04455   -0.05717    0.11403
 47 Cu    0.01429   -0.03184   -0.01042
 48 H     0.03977   -0.02167   -0.00278
 49 H     0.01201   -0.00801    0.02928
 50 H    -0.12707    0.04279    0.10780
 51 H     0.31557    0.03555   -0.06135
 52 H    -0.44927    0.25510   -0.51895
 53 H    -0.03084   -0.00873    0.02005
 54 H     0.01427    0.00341    0.04014
 55 H     0.05202    0.09466    0.13493
 56 H    -0.14981    0.69584   -0.42760
 57 H    -0.00680    0.00758    0.01124
 58 H    -0.05137    0.01053    0.00050
 59 H     0.03452   -0.03300   -0.00531
 60 H    -0.01180   -0.01200    0.01972
 61 H    -0.02772   -0.05165    0.01345
 62 H    -0.01293   -0.03148    0.01688
 63 H     0.00435   -0.00766    0.00833
 64 H    -0.04982   -0.00308   -0.00415
 65 O     0.02397    0.02677   -0.02075
 66 O    -0.15674   -0.51531    0.33753
 67 O    -0.00469   -0.03906   -0.00304
 68 O     0.06609   -0.12690    0.09465
 69 O     0.02588    0.01399    0.00343
 70 O    -0.03624   -0.08783   -0.03427
 71 O     0.01205    0.02911    0.03524
 72 O     0.05491   -0.04696    0.00251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166242    1.483052   14.190502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454667    3.704868   14.195506    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735933    1.483456   14.196125    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002873    3.713121   14.228084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318621    4.442836   16.291576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024082    2.212130   16.296837    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727316    4.448966   16.398848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450883    2.201483   16.284218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736178    5.924513   14.201871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020796    8.153159   14.197428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300352    5.926839   14.200329    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587417    8.158441   14.191994    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586380    6.677893   16.281491    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306680    8.905521   16.293612    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030765    6.679078   16.291715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303928    1.480297   14.192058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603114    3.711957   14.207605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193254    4.449686   16.333152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593093    2.218942   16.280621    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167110    5.929938   14.195402    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451342    8.139267   14.206103    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734584    8.892895   16.274856    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456596    6.649290   16.347856    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164509    8.891095   16.270975    ( 0.0000,  0.0000,  0.0000)
  48 H      0.250983    1.240134   20.032588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.032858    2.103539   19.077397    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866350    2.074654   20.914246    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931403    4.220770   20.018778    ( 0.0000,  0.0000,  0.0000)
  52 H      2.916085    4.882635   17.677671    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616316    3.575092   20.073995    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987722    4.661508   19.009813    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504140    1.295109   20.818831    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251410    3.371727   20.370394    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468190    5.913514   20.767568    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775224    6.672856   20.964373    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800239    8.782863   20.036935    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005151    8.920906   19.023793    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634893    7.870125   20.424286    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990112    8.521584   18.954992    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687187    5.649806   20.469390    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617022    7.256382   20.545199    ( 0.0000,  0.0000,  0.0000)
  65 O      7.427660    2.117763   19.985207    ( 0.0000,  0.0000,  0.0000)
  66 O      3.919826    4.185519   19.818899    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101898    8.734926   19.913484    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910611    2.126945   21.206211    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079424    6.790565   21.057513    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820433    8.789781   19.984570    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104733    4.458445   19.969652    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159186    6.470700   20.825567    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:14:39  -3.97   +inf  -265.959032    4             
iter:   2  20:15:44  -4.32  -3.07  -265.950427    3             
iter:   3  20:16:49  -4.82  -3.17  -265.941998    3             
iter:   4  20:17:55  -4.95  -3.43  -265.939001    3             
iter:   5  20:19:00  -5.20  -3.74  -265.938197    2             
iter:   6  20:20:05  -5.86  -3.79  -265.937832    3             
iter:   7  20:21:11  -5.54  -4.05  -265.938007    2             
iter:   8  20:22:16  -6.38  -4.11  -265.937745    2             
iter:   9  20:23:22  -6.45  -4.21  -265.937664    2             
iter:  10  20:24:27  -7.38  -4.48  -265.937642    2             
iter:  11  20:25:32  -6.72  -4.54  -265.937619    2             
iter:  12  20:26:38  -7.35  -4.55  -265.937616    2             
iter:  13  20:27:43  -7.65  -4.72  -265.937627    2             

Converged after 13 iterations.

Dipole moment: (26.910453, 22.782875, -1.142168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.542015
Potential:     +459.537088
External:        +0.000000
XC:            -123.609544
Entropy (-ST):   -0.546609
Local:          +10.950149
--------------------------
Free energy:   -266.210931
Extrapolated:  -265.937627

Fermi level: -3.26491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54168    0.23523
  0   295     -3.42869    0.20931
  0   296     -3.38505    0.19220
  0   297     -3.27984    0.13432

  1   294     -3.66703    0.24560
  1   295     -3.55161    0.23655
  1   296     -3.49656    0.22756
  1   297     -3.38610    0.19266



Forces in eV/Ang:
  0 Cu    0.01158   -0.00266    0.03985
  1 Cu    0.00545   -0.00758    0.04353
  2 Cu   -0.01777    0.00030    0.03808
  3 Cu   -0.00596    0.00175    0.04874
  4 Cu    0.03150   -0.00008   -0.03559
  5 Cu    0.00525   -0.02320    0.01782
  6 Cu   -0.01914    0.03357    0.08552
  7 Cu   -0.00398   -0.00296    0.00167
  8 Cu    0.00510   -0.00420   -0.00223
  9 Cu    0.00014    0.00058    0.00314
 10 Cu   -0.00251    0.00065   -0.00344
 11 Cu   -0.00961    0.01102    0.02521
 12 Cu    0.05117    0.00210   -0.01388
 13 Cu    0.00913   -0.00760   -0.02215
 14 Cu    0.18991   -0.09668   -0.18701
 15 Cu    0.00697   -0.01938   -0.00863
 16 Cu   -0.00157   -0.00068    0.03166
 17 Cu    0.00460    0.01782    0.02909
 18 Cu    0.00255   -0.00301    0.05114
 19 Cu    0.00076    0.01098    0.04601
 20 Cu   -0.00411   -0.00288   -0.00429
 21 Cu    0.01194   -0.02410   -0.01426
 22 Cu   -0.01427    0.00094   -0.00880
 23 Cu   -0.00068   -0.00046    0.00710
 24 Cu   -0.00160   -0.00218   -0.00149
 25 Cu   -0.00260    0.00089   -0.00455
 26 Cu    0.00080   -0.00466   -0.00822
 27 Cu    0.02242   -0.01254   -0.00757
 28 Cu    0.00693   -0.00736   -0.01662
 29 Cu    0.02206   -0.00142   -0.00126
 30 Cu    0.00793    0.00468    0.05696
 31 Cu    0.00131   -0.01292    0.03773
 32 Cu    0.00355    0.00204   -0.01694
 33 Cu   -0.00679   -0.00120   -0.04833
 34 Cu    0.00174    0.00560   -0.01086
 35 Cu    0.02645    0.01404    0.02323
 36 Cu    0.08145   -0.01420    0.10188
 37 Cu    0.01499    0.00047   -0.01463
 38 Cu   -0.00078   -0.00463    0.05922
 39 Cu   -0.00366    0.00943    0.05203
 40 Cu    0.00358    0.00684   -0.03496
 41 Cu    0.00270    0.00196   -0.03113
 42 Cu    0.00247    0.00295   -0.02026
 43 Cu    0.01205   -0.00863    0.03910
 44 Cu    0.00396   -0.02986    0.02423
 45 Cu   -0.00239   -0.01415   -0.01223
 46 Cu    0.04526   -0.05081    0.10335
 47 Cu    0.01551   -0.03197   -0.01326
 48 H     0.04091   -0.01838   -0.00151
 49 H     0.03752   -0.00663    0.09246
 50 H    -0.11090    0.03596    0.11639
 51 H     0.39998    0.04254   -0.09679
 52 H    -0.48353    0.27338   -0.46920
 53 H    -0.03417   -0.01910    0.02162
 54 H     0.00998    0.01026    0.01482
 55 H     0.03335    0.04733    0.12583
 56 H     0.02712    0.29653   -0.16097
 57 H    -0.01031    0.01684    0.01416
 58 H    -0.02768    0.01552    0.00113
 59 H     0.02192   -0.03642   -0.00679
 60 H    -0.01007   -0.01175    0.00574
 61 H    -0.02704   -0.04920    0.01140
 62 H    -0.01583   -0.03853   -0.00787
 63 H     0.05700    0.05945    0.04067
 64 H    -0.04144   -0.00230   -0.00190
 65 O     0.00287    0.02241   -0.08719
 66 O    -0.45122   -0.07236    0.08153
 67 O    -0.00496   -0.03338    0.02272
 68 O     0.08250   -0.09340    0.11731
 69 O     0.00305   -0.00326    0.00363
 70 O    -0.02667   -0.08440   -0.02059
 71 O     0.03460    0.02569    0.05947
 72 O    -0.00526   -0.12119   -0.03234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166442    1.482966   14.190742    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454818    3.705068   14.195819    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735803    1.483655   14.196419    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002288    3.713660   14.229390    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320345    4.442924   16.291157    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024456    2.211942   16.296054    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730096    4.447619   16.398582    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451018    2.201255   16.284376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736125    5.924270   14.202288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020758    8.152986   14.197640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300001    5.926819   14.200428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587383    8.158360   14.191851    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587413    6.677317   16.281588    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306945    8.905068   16.293378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031131    6.678862   16.292097    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303999    1.480472   14.191943    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603867    3.712327   14.208445    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196626    4.449358   16.336987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593417    2.218939   16.280284    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167812    5.929525   14.197445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451548    8.138367   14.206994    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734415    8.892554   16.274594    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458202    6.646942   16.351726    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165059    8.890028   16.270777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.250989    1.240515   20.032671    ( 0.0000,  0.0000,  0.0000)
  49 H      7.033801    2.104161   19.076115    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863949    2.076059   20.913522    ( 0.0000,  0.0000,  0.0000)
  51 H      2.935867    4.218858   20.021647    ( 0.0000,  0.0000,  0.0000)
  52 H      2.920031    4.879446   17.670701    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615208    3.575614   20.074302    ( 0.0000,  0.0000,  0.0000)
  54 H      0.988383    4.661208   19.010282    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504976    1.297560   20.819604    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246545    3.384814   20.363491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468591    5.914090   20.767004    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775357    6.674151   20.964571    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800553    8.784243   20.036610    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004545    8.922298   19.023300    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634897    7.869832   20.424483    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990112    8.522723   18.955451    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687202    5.650629   20.470534    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615930    7.257834   20.545037    ( 0.0000,  0.0000,  0.0000)
  65 O      7.428200    2.119074   19.984210    ( 0.0000,  0.0000,  0.0000)
  66 O      3.919656    4.179213   19.822074    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101851    8.735480   19.913698    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911510    2.125142   21.209125    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080649    6.791516   21.057018    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819857    8.788765   19.983258    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104339    4.459176   19.970207    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160446    6.472165   20.824827    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:00  -3.69   +inf  -266.009893    4             
iter:   2  20:31:05  -3.71  -2.79  -265.987953    3             
iter:   3  20:32:11  -4.26  -2.90  -265.950924    3             
iter:   4  20:33:16  -4.84  -3.24  -265.943208    3             
iter:   5  20:34:21  -4.89  -3.70  -265.942492    3             
iter:   6  20:35:27  -5.71  -3.58  -265.941646    3             
iter:   7  20:36:32  -5.08  -3.80  -265.941833    3             
iter:   8  20:37:38  -5.76  -3.84  -265.941249    3             
iter:   9  20:38:43  -7.28  -4.15  -265.941232    2             
iter:  10  20:39:49  -6.69  -4.23  -265.941131    2             
iter:  11  20:40:54  -6.47  -4.36  -265.941099    2             
iter:  12  20:42:00  -7.54  -4.44  -265.941094    2             

Converged after 12 iterations.

Dipole moment: (26.804978, 22.859095, -1.151543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.115347
Potential:     +458.418817
External:        +0.000000
XC:            -123.943927
Entropy (-ST):   -0.546465
Local:          +10.972596
--------------------------
Free energy:   -266.214327
Extrapolated:  -265.941094

Fermi level: -3.27297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54979    0.23523
  0   295     -3.43651    0.20923
  0   296     -3.39368    0.19245
  0   297     -3.28744    0.13403

  1   294     -3.67596    0.24563
  1   295     -3.55973    0.23656
  1   296     -3.50525    0.22769
  1   297     -3.39414    0.19265



Forces in eV/Ang:
  0 Cu    0.01146   -0.00246    0.03699
  1 Cu    0.00551   -0.00694    0.04098
  2 Cu   -0.01780    0.00039    0.03537
  3 Cu   -0.00597    0.00208    0.04599
  4 Cu    0.03251    0.00032   -0.03536
  5 Cu    0.00533   -0.02407    0.01951
  6 Cu   -0.01907    0.03583    0.08813
  7 Cu   -0.00435   -0.00221    0.00180
  8 Cu    0.00409   -0.00558   -0.00256
  9 Cu   -0.00397   -0.00200   -0.00049
 10 Cu   -0.00201   -0.00248   -0.00600
 11 Cu   -0.00103    0.00717    0.01448
 12 Cu    0.05501    0.00090   -0.01478
 13 Cu    0.01331   -0.01346   -0.02353
 14 Cu    0.21181   -0.10678   -0.23586
 15 Cu    0.00640   -0.02504   -0.01358
 16 Cu   -0.00167   -0.00074    0.02916
 17 Cu    0.00457    0.01730    0.02634
 18 Cu    0.00254   -0.00308    0.04836
 19 Cu    0.00089    0.01031    0.04298
 20 Cu   -0.00398   -0.00360   -0.00475
 21 Cu    0.01250   -0.02531   -0.01457
 22 Cu   -0.01277    0.00099   -0.00505
 23 Cu   -0.00092    0.00409    0.00350
 24 Cu   -0.00107   -0.00084   -0.00189
 25 Cu    0.00247    0.00161   -0.00568
 26 Cu    0.00190   -0.00583   -0.00661
 27 Cu    0.02028   -0.01073   -0.01025
 28 Cu    0.00798   -0.00579   -0.01881
 29 Cu    0.02757    0.00102   -0.00499
 30 Cu    0.00807    0.00468    0.05437
 31 Cu    0.00125   -0.01240    0.03481
 32 Cu    0.00392    0.00277   -0.01766
 33 Cu   -0.00762   -0.00043   -0.04762
 34 Cu    0.00297    0.00568   -0.01073
 35 Cu    0.02616    0.01370    0.02110
 36 Cu    0.06813   -0.01844    0.08656
 37 Cu    0.01627   -0.00206   -0.01584
 38 Cu   -0.00069   -0.00452    0.05700
 39 Cu   -0.00375    0.00877    0.04942
 40 Cu    0.00425    0.00442   -0.03165
 41 Cu    0.00191    0.00168   -0.03081
 42 Cu    0.00059    0.00359   -0.01889
 43 Cu    0.00812   -0.00731    0.03226
 44 Cu    0.00251   -0.02898    0.02264
 45 Cu   -0.00001   -0.01477   -0.01417
 46 Cu    0.04315   -0.03828    0.08918
 47 Cu    0.01390   -0.03006   -0.01503
 48 H     0.03280   -0.00261   -0.00273
 49 H     0.04063   -0.00684    0.09878
 50 H    -0.04176    0.02108    0.10735
 51 H     0.23947    0.04631   -0.06961
 52 H    -0.51657    0.29083   -0.41987
 53 H    -0.02893   -0.01023    0.02150
 54 H     0.00766    0.01480    0.00528
 55 H     0.00897   -0.02304    0.10552
 56 H     0.22493   -0.20197    0.17949
 57 H    -0.00924    0.01647    0.01238
 58 H     0.00562    0.02060    0.00231
 59 H    -0.00272   -0.03995   -0.00798
 60 H    -0.00801   -0.01012   -0.01246
 61 H    -0.02626   -0.04682    0.01050
 62 H    -0.01790   -0.04144   -0.02128
 63 H     0.08201    0.08763    0.05360
 64 H    -0.01724   -0.02621    0.00792
 65 O     0.01487    0.00422   -0.09141
 66 O    -0.50386    0.46162   -0.29652
 67 O    -0.00821   -0.02757    0.03526
 68 O     0.06490   -0.04421    0.17245
 69 O    -0.03097   -0.00875    0.00662
 70 O    -0.00211   -0.08340   -0.00114
 71 O     0.03550    0.01290    0.06465
 72 O    -0.05702   -0.12441   -0.05641

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166689    1.482831   14.190997    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454970    3.705276   14.196195    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735656    1.483842   14.196699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001707    3.714257   14.230795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322466    4.443013   16.290674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024940    2.211656   16.295115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734312    4.445543   16.396972    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451209    2.200914   16.284524    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736060    5.924021   14.202797    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020715    8.152794   14.197862    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299667    5.926811   14.200514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587363    8.158227   14.191678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588652    6.676627   16.281675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307283    8.904535   16.293036    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031660    6.678599   16.292514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304085    1.480700   14.191775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604769    3.712774   14.209413    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200313    4.448816   16.341249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593856    2.218903   16.279861    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168600    5.929045   14.199791    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451780    8.137285   14.208020    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734249    8.892119   16.274257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460090    6.644495   16.356062    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165720    8.888755   16.270507    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251034    1.241035   20.032748    ( 0.0000,  0.0000,  0.0000)
  49 H      7.035296    2.104911   19.075321    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861205    2.077810   20.912886    ( 0.0000,  0.0000,  0.0000)
  51 H      2.942236    4.217203   20.024363    ( 0.0000,  0.0000,  0.0000)
  52 H      2.924115    4.875901   17.663440    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613760    3.576126   20.074719    ( 0.0000,  0.0000,  0.0000)
  54 H      0.989189    4.660948   19.010616    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505697    1.299929   20.820592    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243695    3.395509   20.358333    ( 0.0000,  0.0000,  0.0000)
  57 H      0.469037    5.914884   20.766335    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775806    6.675809   20.964789    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800820    8.785793   20.036184    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003814    8.923948   19.022571    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634899    7.869511   20.424694    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990062    8.524004   18.955751    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687901    5.652623   20.472282    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614721    7.259484   20.544851    ( 0.0000,  0.0000,  0.0000)
  65 O      7.428550    2.120521   19.982292    ( 0.0000,  0.0000,  0.0000)
  66 O      3.915010    4.177031   19.823169    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101760    8.736234   19.914275    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912877    2.123241   21.212455    ( 0.0000,  0.0000,  0.0000)
  69 O      0.081852    6.792464   21.056541    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819236    8.787579   19.981848    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104235    4.460026   19.971179    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161193    6.473003   20.823605    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:46  -3.65   +inf  -266.027864    4             
iter:   2  20:46:52  -3.57  -2.73  -266.001539    3             
iter:   3  20:47:57  -4.19  -2.84  -265.947565    3             
iter:   4  20:49:03  -4.83  -3.25  -265.940347    3             
iter:   5  20:50:08  -5.02  -3.73  -265.939832    3             
iter:   6  20:51:13  -5.51  -3.61  -265.939030    3             
iter:   7  20:52:19  -5.34  -3.86  -265.939170    3             
iter:   8  20:53:24  -6.06  -3.97  -265.938903    3             
iter:   9  20:54:30  -6.78  -4.05  -265.938827    2             
iter:  10  20:55:35  -6.98  -4.26  -265.938764    2             
iter:  11  20:56:41  -6.37  -4.27  -265.938701    2             
iter:  12  20:57:46  -7.19  -4.43  -265.938687    2             
iter:  13  20:58:52  -6.98  -4.45  -265.938698    2             
iter:  14  20:59:57  -7.29  -4.76  -265.938715    2             
iter:  15  21:01:03  -7.23  -4.81  -265.938696    2             
iter:  16  21:02:08  -8.27  -4.95  -265.938699    2             

Converged after 16 iterations.

Dipole moment: (26.691320, 22.939980, -1.160913) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.451389
Potential:     +458.045133
External:        +0.000000
XC:            -124.200851
Entropy (-ST):   -0.546189
Local:          +10.941503
--------------------------
Free energy:   -266.211794
Extrapolated:  -265.938699

Fermi level: -3.27957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55624    0.23521
  0   295     -3.44285    0.20914
  0   296     -3.40067    0.19262
  0   297     -3.29351    0.13369

  1   294     -3.68298    0.24565
  1   295     -3.56645    0.23657
  1   296     -3.51233    0.22778
  1   297     -3.40082    0.19269



Forces in eV/Ang:
  0 Cu    0.01111   -0.00261    0.04002
  1 Cu    0.00542   -0.00669    0.04376
  2 Cu   -0.01771    0.00030    0.03860
  3 Cu   -0.00620    0.00218    0.04897
  4 Cu    0.03278    0.00054   -0.03172
  5 Cu    0.00506   -0.02521    0.02324
  6 Cu   -0.01877    0.03717    0.09234
  7 Cu   -0.00436   -0.00253    0.00448
  8 Cu    0.00358   -0.00772   -0.00325
  9 Cu   -0.00574   -0.00462   -0.00163
 10 Cu   -0.00133   -0.00538   -0.00821
 11 Cu    0.00774    0.00264    0.00270
 12 Cu    0.05803    0.00045   -0.00469
 13 Cu    0.01658   -0.01831   -0.01215
 14 Cu    0.22629   -0.11398   -0.26023
 15 Cu    0.00795   -0.02668   -0.00498
 16 Cu   -0.00148   -0.00053    0.03215
 17 Cu    0.00474    0.01707    0.02962
 18 Cu    0.00244   -0.00297    0.05137
 19 Cu    0.00092    0.01007    0.04604
 20 Cu   -0.00403   -0.00346   -0.00271
 21 Cu    0.01251   -0.02543   -0.01150
 22 Cu   -0.01119    0.00180    0.00067
 23 Cu   -0.00009    0.00712    0.00255
 24 Cu    0.00006    0.00038   -0.00280
 25 Cu    0.00630    0.00303   -0.00618
 26 Cu    0.00253   -0.00658   -0.00524
 27 Cu    0.02040   -0.00958   -0.00261
 28 Cu    0.00970   -0.00594   -0.01400
 29 Cu    0.03075    0.00129    0.00011
 30 Cu    0.00834    0.00452    0.05735
 31 Cu    0.00153   -0.01217    0.03775
 32 Cu    0.00432    0.00260   -0.01505
 33 Cu   -0.00783   -0.00050   -0.04399
 34 Cu    0.00374    0.00481   -0.00998
 35 Cu    0.02507    0.01236    0.01889
 36 Cu    0.06164   -0.02112    0.08197
 37 Cu    0.01847   -0.00498   -0.00842
 38 Cu   -0.00078   -0.00436    0.06031
 39 Cu   -0.00394    0.00864    0.05262
 40 Cu    0.00465    0.00282   -0.02585
 41 Cu    0.00157    0.00142   -0.02739
 42 Cu   -0.00076    0.00445   -0.01450
 43 Cu    0.00536   -0.00579    0.02680
 44 Cu    0.00140   -0.02678    0.01991
 45 Cu    0.00249   -0.01686   -0.00482
 46 Cu    0.04307   -0.03032    0.08398
 47 Cu    0.01234   -0.02947   -0.00740
 48 H     0.02297    0.01607   -0.00539
 49 H     0.01497   -0.00902    0.04369
 50 H     0.06273    0.00641    0.08443
 51 H    -0.16084    0.06297    0.00591
 52 H    -0.54731    0.30633   -0.37361
 53 H    -0.01197    0.01241    0.02109
 54 H     0.01054    0.01527    0.01920
 55 H    -0.01846   -0.09020    0.08001
 56 H     0.35288   -0.53297    0.40670
 57 H    -0.00574    0.00577    0.00922
 58 H     0.03082    0.01925    0.00327
 59 H    -0.03027   -0.04493   -0.00713
 60 H    -0.00622   -0.01093   -0.02204
 61 H    -0.02503   -0.04403    0.01169
 62 H    -0.01664   -0.04051   -0.01370
 63 H     0.05994    0.05059    0.03463
 64 H     0.01195   -0.06817    0.02062
 65 O     0.04985   -0.01745   -0.02554
 66 O    -0.23311    0.76518   -0.60092
 67 O    -0.01234   -0.02685    0.02760
 68 O    -0.01104    0.04523    0.21349
 69 O    -0.05899   -0.00501    0.01365
 70 O     0.02704   -0.07754    0.01392
 71 O     0.01322   -0.01263    0.05083
 72 O    -0.06400   -0.03936   -0.04273

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu        |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166983    1.482625   14.191259    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455112    3.705470   14.196637    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735496    1.483992   14.196938    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001204    3.714882   14.232212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325039    4.443100   16.290210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025571    2.211223   16.294102    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740229    4.442608   16.393634    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451478    2.200438   16.284739    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735989    5.923786   14.203409    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020677    8.152591   14.198084    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299385    5.926829   14.200579    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587364    8.158033   14.191482    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590114    6.675827   16.281819    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307716    8.903914   16.292614    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032395    6.678285   16.293022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304193    1.480978   14.191555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605820    3.713293   14.210498    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204262    4.448018   16.345914    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594441    2.218800   16.279406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169458    5.928506   14.202410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452033    8.136022   14.209163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734112    8.891565   16.273916    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462277    6.642031   16.360841    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166482    8.887267   16.270220    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251055    1.241868   20.032788    ( 0.0000,  0.0000,  0.0000)
  49 H      7.037134    2.105760   19.074573    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859085    2.079795   20.912169    ( 0.0000,  0.0000,  0.0000)
  51 H      2.946844    4.215973   20.027672    ( 0.0000,  0.0000,  0.0000)
  52 H      2.927940    4.872182   17.656081    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612100    3.576840   20.075261    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990179    4.660743   19.010954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506044    1.301549   20.821599    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244230    3.400507   20.357162    ( 0.0000,  0.0000,  0.0000)
  57 H      0.469556    5.915807   20.765541    ( 0.0000,  0.0000,  0.0000)
  58 H      6.776819    6.677838   20.965039    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800769    8.787433   20.035658    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002962    8.925845   19.021499    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634888    7.869152   20.424943    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989960    8.525406   18.955953    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689143    5.655511   20.474505    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613650    7.260920   20.544768    ( 0.0000,  0.0000,  0.0000)
  65 O      7.429072    2.121914   19.979995    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908037    4.182364   19.818947    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101577    8.737182   19.915176    ( 0.0000,  0.0000,  0.0000)
  68 O      4.914021    2.122092   21.216682    ( 0.0000,  0.0000,  0.0000)
  69 O      0.082750    6.793439   21.056151    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818843    8.786193   19.980481    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104235    4.460757   19.972495    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161323    6.473933   20.821982    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:52  -3.95   +inf  -265.964678    3             
iter:   2  21:04:57  -4.25  -3.05  -265.956369    3             
iter:   3  21:06:03  -4.97  -3.16  -265.945848    3             
iter:   4  21:07:08  -5.22  -3.55  -265.944879    3             
iter:   5  21:08:14  -5.48  -3.81  -265.944588    2             
iter:   6  21:09:19  -6.16  -3.86  -265.944393    2             
iter:   7  21:10:25  -5.83  -4.09  -265.944511    2             
iter:   8  21:11:30  -6.79  -4.32  -265.944442    2             
iter:   9  21:12:36  -6.46  -4.31  -265.944351    2             
iter:  10  21:13:41  -7.37  -4.49  -265.944333    2             
iter:  11  21:14:47  -7.04  -4.65  -265.944317    2             
iter:  12  21:15:52  -7.68  -4.68  -265.944321    2             

Converged after 12 iterations.

Dipole moment: (26.587323, 23.024371, -1.157634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.882284
Potential:     +457.595248
External:        +0.000000
XC:            -124.330554
Entropy (-ST):   -0.545984
Local:          +10.946262
--------------------------
Free energy:   -266.217313
Extrapolated:  -265.944321

Fermi level: -3.27696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55355    0.23520
  0   295     -3.44019    0.20912
  0   296     -3.39851    0.19282
  0   297     -3.29064    0.13354

  1   294     -3.68018    0.24564
  1   295     -3.56391    0.23658
  1   296     -3.51019    0.22788
  1   297     -3.39828    0.19271



Forces in eV/Ang:
  0 Cu    0.01116   -0.00261    0.04034
  1 Cu    0.00526   -0.00700    0.04441
  2 Cu   -0.01780    0.00028    0.03893
  3 Cu   -0.00616    0.00158    0.04944
  4 Cu    0.03382    0.00077   -0.02905
  5 Cu    0.00569   -0.02663    0.02544
  6 Cu   -0.01925    0.03876    0.09578
  7 Cu   -0.00502   -0.00233    0.00509
  8 Cu    0.00391   -0.00815   -0.00544
  9 Cu   -0.00810   -0.00716   -0.00402
 10 Cu   -0.00039   -0.00748   -0.01190
 11 Cu    0.01769   -0.00322   -0.01373
 12 Cu    0.05981   -0.00115   -0.00085
 13 Cu    0.01953   -0.02340   -0.00909
 14 Cu    0.22087   -0.10952   -0.27285
 15 Cu    0.01027   -0.02832   -0.00675
 16 Cu   -0.00180   -0.00036    0.03276
 17 Cu    0.00459    0.01762    0.02994
 18 Cu    0.00253   -0.00289    0.05195
 19 Cu    0.00090    0.01057    0.04635
 20 Cu   -0.00467   -0.00335   -0.00331
 21 Cu    0.01209   -0.02621   -0.00955
 22 Cu   -0.00973    0.00243    0.00587
 23 Cu   -0.00020    0.01100   -0.00025
 24 Cu   -0.00030    0.00140   -0.00528
 25 Cu    0.00985    0.00316   -0.00789
 26 Cu    0.00349   -0.00774   -0.00603
 27 Cu    0.01890   -0.01011   -0.00134
 28 Cu    0.00942   -0.00453   -0.01488
 29 Cu    0.03304    0.00062   -0.00167
 30 Cu    0.00837    0.00429    0.05735
 31 Cu    0.00162   -0.01286    0.03761
 32 Cu    0.00448    0.00271   -0.01557
 33 Cu   -0.00782   -0.00059   -0.04169
 34 Cu    0.00373    0.00482   -0.01181
 35 Cu    0.02411    0.01103    0.01436
 36 Cu    0.05773   -0.02240    0.07098
 37 Cu    0.02032   -0.00633   -0.00857
 38 Cu   -0.00055   -0.00427    0.06087
 39 Cu   -0.00378    0.00904    0.05331
 40 Cu    0.00570    0.00089   -0.02161
 41 Cu    0.00117    0.00155   -0.02560
 42 Cu   -0.00157    0.00543   -0.01043
 43 Cu    0.00350   -0.00525    0.01828
 44 Cu    0.00131   -0.02484    0.01478
 45 Cu    0.00590   -0.01735   -0.00390
 46 Cu    0.04401   -0.02713    0.07234
 47 Cu    0.01179   -0.02645   -0.00609
 48 H     0.01840    0.02385   -0.00933
 49 H    -0.01521   -0.01115   -0.03472
 50 H     0.13479    0.00189    0.06655
 51 H    -0.57849    0.09668    0.08036
 52 H    -0.56714    0.31499   -0.34555
 53 H     0.00154    0.03707    0.01939
 54 H     0.01683    0.01225    0.04677
 55 H    -0.03051   -0.11301    0.07228
 56 H     0.30972   -0.40193    0.30648
 57 H    -0.00504   -0.00135    0.00509
 58 H     0.02903    0.01558    0.00081
 59 H    -0.04230   -0.04963   -0.00665
 60 H    -0.00630   -0.01317   -0.01932
 61 H    -0.02402   -0.03969    0.01257
 62 H    -0.01357   -0.03419    0.01011
 63 H     0.00014   -0.02993   -0.01244
 64 H     0.02335   -0.08977    0.02229
 65 O     0.07600   -0.02946    0.06781
 66 O     0.27249    0.54766   -0.53578
 67 O    -0.01737   -0.03253    0.00231
 68 O    -0.08099    0.09895    0.20176
 69 O    -0.05673   -0.00073    0.02150
 70 O     0.04316   -0.07191    0.01698
 71 O    -0.02963   -0.02958    0.01900
 72 O    -0.00808    0.08059    0.00946

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167344    1.482331   14.191504    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455225    3.705626   14.197146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735330    1.484075   14.197085    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000897    3.715482   14.233468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328159    4.443171   16.289816    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026410    2.210558   16.293030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748141    4.438688   16.387984    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451867    2.199790   16.285020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735910    5.923601   14.204131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020637    8.152377   14.198276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299206    5.926882   14.200598    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587402    8.157749   14.191244    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591824    6.674890   16.282043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308261    8.903198   16.292079    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033399    6.677896   16.293627    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304322    1.481322   14.191247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607032    3.713881   14.211660    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.208437    4.446891   16.350898    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595220    2.218597   16.278902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170379    5.927901   14.205257    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452311    8.134565   14.210376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734049    8.890865   16.273572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464818    6.639620   16.365986    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167359    8.885565   16.269923    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251020    1.243162   20.032738    ( 0.0000,  0.0000,  0.0000)
  49 H      7.039031    2.106696   19.072985    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858567    2.082020   20.911145    ( 0.0000,  0.0000,  0.0000)
  51 H      2.944358    4.215648   20.032649    ( 0.0000,  0.0000,  0.0000)
  52 H      2.931363    4.868242   17.648903    ( 0.0000,  0.0000,  0.0000)
  53 H      0.610331    3.578091   20.075942    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991478    4.660574   19.011637    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505802    1.301972   20.822532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248353    3.400213   20.359519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470169    5.916803   20.764557    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778491    6.680276   20.965303    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800179    8.789094   20.035015    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001961    8.927999   19.020042    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634858    7.868777   20.425261    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989821    8.527001   18.956317    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690353    5.658532   20.476761    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612864    7.261815   20.544831    ( 0.0000,  0.0000,  0.0000)
  65 O      7.430155    2.123108   19.978326    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904113    4.194403   19.808891    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101218    8.738283   19.916184    ( 0.0000,  0.0000,  0.0000)
  68 O      4.914058    2.122509   21.221868    ( 0.0000,  0.0000,  0.0000)
  69 O      0.083294    6.794496   21.055964    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818917    8.784562   19.979204    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103852    4.461145   19.973880    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161366    6.476371   20.820477    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:14  -3.79   +inf  -265.969790    4             
iter:   2  21:21:20  -4.83  -3.26  -265.965649    3             
iter:   3  21:22:25  -5.14  -3.35  -265.963233    3             
iter:   4  21:23:31  -4.59  -3.41  -265.958912    3             
iter:   5  21:24:36  -5.41  -3.58  -265.958006    3             
iter:   6  21:25:41  -5.30  -3.81  -265.957537    3             
iter:   7  21:26:47  -5.76  -4.00  -265.957276    3             
iter:   8  21:27:52  -6.31  -4.00  -265.957153    2             
iter:   9  21:28:58  -6.43  -4.20  -265.957169    2             
iter:  10  21:30:03  -6.76  -4.44  -265.957205    2             
iter:  11  21:31:09  -7.14  -4.39  -265.957165    2             
iter:  12  21:32:14  -7.57  -4.62  -265.957187    2             

Converged after 12 iterations.

Dipole moment: (26.495277, 23.116727, -1.150372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.059548
Potential:     +458.519294
External:        +0.000000
XC:            -124.068660
Entropy (-ST):   -0.545804
Local:          +10.924629
--------------------------
Free energy:   -266.230089
Extrapolated:  -265.957187

Fermi level: -3.27054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54716    0.23521
  0   295     -3.43385    0.20915
  0   296     -3.39218    0.19286
  0   297     -3.28397    0.13338

  1   294     -3.67318    0.24562
  1   295     -3.55774    0.23661
  1   296     -3.50408    0.22794
  1   297     -3.39198    0.19277



Forces in eV/Ang:
  0 Cu    0.01105   -0.00262    0.04222
  1 Cu    0.00522   -0.00673    0.04645
  2 Cu   -0.01776    0.00022    0.04098
  3 Cu   -0.00626    0.00164    0.05143
  4 Cu    0.03436    0.00143   -0.02574
  5 Cu    0.00583   -0.02800    0.02818
  6 Cu   -0.01897    0.04043    0.09894
  7 Cu   -0.00519   -0.00232    0.00629
  8 Cu    0.00360   -0.00907   -0.00512
  9 Cu   -0.00931   -0.01067   -0.00547
 10 Cu    0.00098   -0.00914   -0.01186
 11 Cu    0.02974   -0.01017   -0.02951
 12 Cu    0.06340   -0.00284    0.00969
 13 Cu    0.02495   -0.03006    0.00122
 14 Cu    0.19377   -0.09413   -0.24639
 15 Cu    0.01264   -0.03003   -0.00077
 16 Cu   -0.00177   -0.00032    0.03478
 17 Cu    0.00459    0.01751    0.03212
 18 Cu    0.00246   -0.00288    0.05400
 19 Cu    0.00097    0.01048    0.04831
 20 Cu   -0.00506   -0.00330   -0.00292
 21 Cu    0.01174   -0.02658   -0.00676
 22 Cu   -0.00808    0.00303    0.01147
 23 Cu    0.00153    0.01408   -0.00196
 24 Cu    0.00054    0.00244   -0.00527
 25 Cu    0.01290    0.00309   -0.00627
 26 Cu    0.00416   -0.00840   -0.00384
 27 Cu    0.01766   -0.00978    0.00809
 28 Cu    0.01047   -0.00398   -0.00799
 29 Cu    0.03630    0.00013    0.00404
 30 Cu    0.00846    0.00414    0.05912
 31 Cu    0.00172   -0.01267    0.03925
 32 Cu    0.00469    0.00271   -0.01462
 33 Cu   -0.00791   -0.00045   -0.03835
 34 Cu    0.00435    0.00394   -0.01001
 35 Cu    0.02201    0.00867    0.01169
 36 Cu    0.05816   -0.02143    0.06575
 37 Cu    0.02152   -0.00864    0.00079
 38 Cu   -0.00051   -0.00427    0.06292
 39 Cu   -0.00383    0.00893    0.05554
 40 Cu    0.00638   -0.00125   -0.01631
 41 Cu    0.00086    0.00106   -0.02260
 42 Cu   -0.00256    0.00619   -0.00505
 43 Cu    0.00080   -0.00408    0.01102
 44 Cu    0.00064   -0.02118    0.01130
 45 Cu    0.00948   -0.01833    0.00595
 46 Cu    0.04477   -0.02751    0.06668
 47 Cu    0.01039   -0.02371    0.00351
 48 H     0.02968    0.00495   -0.00981
 49 H    -0.01997   -0.01209   -0.05259
 50 H     0.10160    0.00970    0.08058
 51 H    -0.53586    0.12895    0.04374
 52 H    -0.57504    0.31636   -0.33506
 53 H     0.00278    0.03332    0.02116
 54 H     0.02512    0.01110    0.06104
 55 H    -0.01760   -0.06628    0.09378
 56 H     0.13528    0.06878   -0.03745
 57 H    -0.01118    0.00322    0.00734
 58 H    -0.00809    0.00796   -0.00426
 59 H    -0.02432   -0.05498   -0.00470
 60 H    -0.00661   -0.01884    0.00112
 61 H    -0.02277   -0.03238    0.01339
 62 H    -0.01048   -0.02903    0.02995
 63 H    -0.05164   -0.09076   -0.05352
 64 H    -0.00229   -0.05931    0.00535
 65 O     0.04754   -0.01486    0.08918
 66 O     0.42036   -0.03764   -0.08119
 67 O    -0.01717   -0.03858   -0.02067
 68 O    -0.07753    0.08180    0.09458
 69 O    -0.01145   -0.00284    0.02297
 70 O     0.02483   -0.05719    0.00241
 71 O    -0.04249   -0.01887    0.00197
 72 O     0.07400    0.11400    0.07085

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167785    1.481928   14.191731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455296    3.705694   14.197730    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735175    1.484061   14.197119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000973    3.715965   14.234333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331937    4.443200   16.289649    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027559    2.209542   16.292023    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757998    4.433843   16.379836    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452429    2.198935   16.285469    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735846    5.923504   14.204977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020607    8.152159   14.198432    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299187    5.926972   14.200585    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587490    8.157352   14.190982    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593799    6.673802   16.282489    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308951    8.902375   16.291499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034748    6.677404   16.294440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304479    1.481733   14.190858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608389    3.714513   14.212861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.212816    4.445396   16.356115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596231    2.218241   16.278457    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171337    5.927235   14.208256    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452612    8.132937   14.211604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734128    8.889992   16.273347    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467751    6.637314   16.371418    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168342    8.883668   16.269738    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251107    1.244726   20.032569    ( 0.0000,  0.0000,  0.0000)
  49 H      7.040920    2.107704   19.070192    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859442    2.084649   20.909963    ( 0.0000,  0.0000,  0.0000)
  51 H      2.934108    4.216866   20.039133    ( 0.0000,  0.0000,  0.0000)
  52 H      2.934422    4.863904   17.642151    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608432    3.579914   20.076817    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993269    4.660432   19.012948    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505068    1.301637   20.823675    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254221    3.400495   20.360943    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470800    5.917944   20.763396    ( 0.0000,  0.0000,  0.0000)
  58 H      6.780409    6.683088   20.965517    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799191    8.790658   20.034260    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000774    8.930347   19.018422    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634804    7.868455   20.425687    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989669    8.528857   18.957156    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690816    5.660860   20.478489    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612041    7.262461   20.544836    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431563    2.124271   19.977699    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905740    4.206181   19.798252    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100647    8.739456   19.917001    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912823    2.124535   21.226690    ( 0.0000,  0.0000,  0.0000)
  69 O      0.084038    6.795615   21.056037    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819284    8.782763   19.977830    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102834    4.461279   19.975135    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162460    6.481030   20.819961    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:39  -3.47   +inf  -266.044215    4             
iter:   2  21:37:44  -3.69  -2.78  -266.016065    3             
iter:   3  21:38:49  -4.40  -2.88  -265.976083    3             
iter:   4  21:39:55  -4.28  -3.27  -265.964401    4             
iter:   5  21:41:00  -5.01  -3.43  -265.963009    3             
iter:   6  21:42:06  -5.25  -3.53  -265.961247    3             
iter:   7  21:43:11  -5.22  -3.84  -265.961032    2             
iter:   8  21:44:17  -6.31  -3.75  -265.960693    3             
iter:   9  21:45:22  -5.88  -3.89  -265.960582    3             
iter:  10  21:46:28  -6.74  -4.29  -265.960599    2             
iter:  11  21:47:33  -6.41  -4.30  -265.960573    3             
iter:  12  21:48:39  -6.49  -4.31  -265.960661    2             
iter:  13  21:49:44  -7.21  -4.28  -265.960599    2             
iter:  14  21:50:50  -7.24  -4.69  -265.960556    2             
iter:  15  21:51:55  -7.32  -4.91  -265.960548    2             
iter:  16  21:53:00  -8.25  -4.85  -265.960557    2             

Converged after 16 iterations.

Dipole moment: (26.375639, 23.225386, -1.138241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.179758
Potential:     +459.252204
External:        +0.000000
XC:            -123.688965
Entropy (-ST):   -0.545834
Local:          +10.928879
--------------------------
Free energy:   -266.233474
Extrapolated:  -265.960557

Fermi level: -3.26133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53780    0.23518
  0   295     -3.42495    0.20926
  0   296     -3.38320    0.19296
  0   297     -3.27468    0.13334

  1   294     -3.66336    0.24559
  1   295     -3.54862    0.23662
  1   296     -3.49522    0.22801
  1   297     -3.38281    0.19279



Forces in eV/Ang:
  0 Cu    0.01071   -0.00265    0.04047
  1 Cu    0.00523   -0.00641    0.04474
  2 Cu   -0.01742    0.00003    0.03960
  3 Cu   -0.00636    0.00176    0.04973
  4 Cu    0.03430    0.00176   -0.02654
  5 Cu    0.00548   -0.02987    0.02915
  6 Cu   -0.01751    0.04237    0.09944
  7 Cu   -0.00547   -0.00255    0.00500
  8 Cu    0.00230   -0.01119   -0.00845
  9 Cu   -0.01202   -0.01450   -0.01346
 10 Cu    0.00151   -0.01206   -0.01490
 11 Cu    0.04301   -0.01747   -0.05085
 12 Cu    0.07171   -0.00622    0.00644
 13 Cu    0.03199   -0.04118   -0.00257
 14 Cu    0.13741   -0.06508   -0.19891
 15 Cu    0.01423   -0.03456   -0.00722
 16 Cu   -0.00152   -0.00037    0.03309
 17 Cu    0.00477    0.01712    0.03070
 18 Cu    0.00221   -0.00283    0.05192
 19 Cu    0.00098    0.01018    0.04646
 20 Cu   -0.00484   -0.00348   -0.00456
 21 Cu    0.01183   -0.02643   -0.00776
 22 Cu   -0.00565    0.00362    0.01486
 23 Cu    0.00263    0.01874   -0.01056
 24 Cu    0.00202    0.00375   -0.00861
 25 Cu    0.01684    0.00423   -0.00844
 26 Cu    0.00564   -0.00815   -0.00492
 27 Cu    0.01860   -0.00762    0.00429
 28 Cu    0.01237   -0.00317   -0.01274
 29 Cu    0.04078    0.00276   -0.00337
 30 Cu    0.00844    0.00388    0.05783
 31 Cu    0.00176   -0.01208    0.03760
 32 Cu    0.00558    0.00273   -0.01598
 33 Cu   -0.00839   -0.00013   -0.03764
 34 Cu    0.00753    0.00041   -0.01280
 35 Cu    0.02234    0.00582    0.00445
 36 Cu    0.06717   -0.01840    0.05195
 37 Cu    0.02383   -0.01270   -0.00120
 38 Cu   -0.00050   -0.00410    0.06182
 39 Cu   -0.00401    0.00861    0.05406
 40 Cu    0.00723   -0.00373   -0.01296
 41 Cu   -0.00015    0.00070   -0.02212
 42 Cu   -0.00461    0.00736   -0.00259
 43 Cu   -0.00158   -0.00206    0.00027
 44 Cu   -0.00109   -0.01750    0.00522
 45 Cu    0.01223   -0.01810    0.00289
 46 Cu    0.04485   -0.03388    0.05172
 47 Cu    0.00986   -0.02099    0.00033
 48 H     0.04908   -0.02673   -0.00630
 49 H     0.01146   -0.01096    0.01590
 50 H    -0.02707    0.01971    0.12880
 51 H     0.05016    0.15251   -0.13301
 52 H    -0.57028    0.31129   -0.35488
 53 H    -0.01332   -0.00411    0.02395
 54 H     0.02548    0.01569    0.03788
 55 H     0.01552    0.02413    0.13608
 56 H     0.00480    0.42672   -0.30776
 57 H    -0.02057    0.01338    0.01306
 58 H    -0.05470    0.00191   -0.00983
 59 H     0.01668   -0.06131   -0.00315
 60 H    -0.00494   -0.02620    0.02171
 61 H    -0.02168   -0.02445    0.01298
 62 H    -0.01119   -0.03165    0.01849
 63 H    -0.03339   -0.05650   -0.05056
 64 H    -0.04322    0.01349   -0.01993
 65 O    -0.01880    0.01116    0.02175
 66 O    -0.01517   -0.45557    0.42290
 67 O    -0.01013   -0.03916   -0.00996
 68 O     0.00604    0.00689   -0.05071
 69 O     0.04194   -0.00959    0.02214
 70 O    -0.02342   -0.03837   -0.00973
 71 O    -0.01593    0.01436    0.02401
 72 O     0.09791    0.00137    0.08860

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168301    1.481372   14.191874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455274    3.705602   14.198273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735041    1.483889   14.196964    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001693    3.716201   14.234408    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336577    4.443133   16.289688    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029168    2.207949   16.291020    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.769218    4.428390   16.369244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453213    2.197776   16.286003    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735815    5.923582   14.205835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020607    8.151947   14.198490    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299416    5.927124   14.200496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587663    8.156828   14.190665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596079    6.672583   16.283113    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309832    8.901441   16.290773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036562    6.676837   16.295378    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304710    1.482168   14.190322    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609907    3.715149   14.213973    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.217535    4.443539   16.361338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597538    2.217641   16.278030    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172294    5.926533   14.211235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452913    8.131174   14.212731    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734415    8.888932   16.273190    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471110    6.635052   16.376900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169433    8.881607   16.269610    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251714    1.246059   20.032313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.043282    2.108777   19.067185    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859780    2.087909   20.909488    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924412    4.220346   20.044450    ( 0.0000,  0.0000,  0.0000)
  52 H      2.936900    4.859128   17.635396    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606108    3.581767   20.077980    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995650    4.660410   19.014662    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504354    1.301905   20.825832    ( 0.0000,  0.0000,  0.0000)
  56 H      4.259986    3.407582   20.356535    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471282    5.919408   20.762165    ( 0.0000,  0.0000,  0.0000)
  58 H      6.781815    6.686211   20.965584    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798407    8.791893   20.033404    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999398    8.932730   19.016977    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634695    7.868250   20.426257    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989468    8.530881   18.958369    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690725    5.662900   20.479642    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610493    7.263911   20.544377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432359    2.125801   19.977214    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906544    4.210818   19.795060    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099936    8.740628   19.917766    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911468    2.127163   21.228847    ( 0.0000,  0.0000,  0.0000)
  69 O      0.085839    6.796683   21.056414    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819199    8.780931   19.976156    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101505    4.461664   19.976641    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165176    6.486357   20.820883    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:44  -3.80   +inf  -265.975685    4             
iter:   2  21:55:50  -4.70  -3.19  -265.970400    3             
iter:   3  21:56:55  -5.15  -3.30  -265.966945    3             
iter:   4  21:58:01  -4.84  -3.44  -265.963867    3             
iter:   5  21:59:06  -5.32  -3.61  -265.963134    3             
iter:   6  22:00:12  -5.40  -3.74  -265.962691    3             
iter:   7  22:01:17  -5.67  -3.99  -265.962544    3             
iter:   8  22:02:23  -6.23  -3.97  -265.962360    2             
iter:   9  22:03:28  -6.27  -4.15  -265.962374    2             
iter:  10  22:04:34  -6.99  -4.41  -265.962349    2             
iter:  11  22:05:39  -7.23  -4.59  -265.962366    2             
iter:  12  22:06:44  -8.05  -4.70  -265.962364    2             

Converged after 12 iterations.

Dipole moment: (26.163431, 23.361621, -1.140770) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.156487
Potential:     +459.994239
External:        +0.000000
XC:            -123.450668
Entropy (-ST):   -0.545787
Local:          +10.923445
--------------------------
Free energy:   -266.235257
Extrapolated:  -265.962364

Fermi level: -3.26331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53973    0.23518
  0   295     -3.42716    0.20933
  0   296     -3.38524    0.19298
  0   297     -3.27637    0.13315

  1   294     -3.66516    0.24558
  1   295     -3.55098    0.23667
  1   296     -3.49741    0.22805
  1   297     -3.38488    0.19283



Forces in eV/Ang:
  0 Cu    0.01059   -0.00278    0.03967
  1 Cu    0.00513   -0.00663    0.04421
  2 Cu   -0.01739   -0.00015    0.03895
  3 Cu   -0.00649    0.00116    0.04905
  4 Cu    0.03506    0.00215   -0.02415
  5 Cu    0.00608   -0.03132    0.03087
  6 Cu   -0.01723    0.04383    0.10134
  7 Cu   -0.00580   -0.00214    0.00517
  8 Cu    0.00188   -0.01127   -0.00764
  9 Cu   -0.01143   -0.01745   -0.01846
 10 Cu    0.00369   -0.01289   -0.01417
 11 Cu    0.05502   -0.02473   -0.06931
 12 Cu    0.07314   -0.00926    0.00827
 13 Cu    0.03754   -0.04777    0.00307
 14 Cu    0.06854   -0.02744   -0.12635
 15 Cu    0.01795   -0.03690   -0.00768
 16 Cu   -0.00161   -0.00017    0.03257
 17 Cu    0.00461    0.01762    0.02994
 18 Cu    0.00217   -0.00265    0.05161
 19 Cu    0.00101    0.01073    0.04569
 20 Cu   -0.00581   -0.00333   -0.00541
 21 Cu    0.01121   -0.02642   -0.00559
 22 Cu   -0.00448    0.00407    0.01992
 23 Cu    0.00556    0.02089   -0.01537
 24 Cu    0.00320    0.00421   -0.00750
 25 Cu    0.01763    0.00328   -0.00582
 26 Cu    0.00547   -0.00767   -0.00185
 27 Cu    0.01644   -0.00655    0.00463
 28 Cu    0.01368   -0.00304   -0.01174
 29 Cu    0.04414    0.00308   -0.00669
 30 Cu    0.00852    0.00346    0.05694
 31 Cu    0.00193   -0.01258    0.03638
 32 Cu    0.00567    0.00260   -0.01657
 33 Cu   -0.00807   -0.00063   -0.03545
 34 Cu    0.00887   -0.00194   -0.01138
 35 Cu    0.02006    0.00223    0.00122
 36 Cu    0.07633   -0.01282    0.04583
 37 Cu    0.02388   -0.01534    0.00092
 38 Cu   -0.00038   -0.00405    0.06105
 39 Cu   -0.00389    0.00904    0.05347
 40 Cu    0.00813   -0.00590   -0.00909
 41 Cu   -0.00002    0.00026   -0.02043
 42 Cu   -0.00461    0.00811    0.00231
 43 Cu   -0.00226   -0.00192   -0.00609
 44 Cu   -0.00076   -0.01274    0.00259
 45 Cu    0.01632   -0.01800    0.00424
 46 Cu    0.04535   -0.04263    0.04258
 47 Cu    0.00875   -0.01715    0.00119
 48 H     0.05058   -0.02995    0.00050
 49 H     0.03782   -0.00774    0.08340
 50 H    -0.11537    0.01691    0.15976
 51 H     0.48948    0.13414   -0.23940
 52 H    -0.55474    0.29940   -0.39332
 53 H    -0.02604   -0.03906    0.02812
 54 H     0.02507    0.02058    0.00617
 55 H     0.04116    0.08160    0.15836
 56 H    -0.02822    0.40448   -0.28852
 57 H    -0.01640    0.00289    0.01351
 58 H    -0.05489    0.00199   -0.00801
 59 H     0.03894   -0.06449    0.00030
 60 H    -0.00155   -0.02667    0.02997
 61 H    -0.01990   -0.02195    0.01687
 62 H    -0.01471   -0.03745   -0.00822
 63 H     0.04069    0.04516   -0.00275
 64 H    -0.03800    0.04100   -0.01993
 65 O    -0.06685    0.00444   -0.04619
 66 O    -0.47946   -0.41908    0.53346
 67 O    -0.00056   -0.03237    0.01877
 68 O     0.07930   -0.05289   -0.14070
 69 O     0.03964   -0.00008    0.02571
 70 O    -0.05315   -0.02302   -0.00857
 71 O     0.02924    0.03874    0.05266
 72 O     0.00740   -0.14363    0.03062

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168903    1.480650   14.191928    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455143    3.705264   14.198662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734970    1.483521   14.196590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003382    3.716016   14.233216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342202    4.442901   16.289993    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031401    2.205578   16.290124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.780730    4.422944   16.356800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454318    2.196234   16.286622    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735878    5.923913   14.206611    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020661    8.151743   14.198448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299947    5.927330   14.200362    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587929    8.156168   14.190330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598645    6.671245   16.283926    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310949    8.900385   16.289874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038964    6.676195   16.296399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305043    1.482592   14.189633    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611551    3.715723   14.214907    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.222779    4.441392   16.366410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599172    2.216709   16.277637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173227    5.925796   14.214040    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453222    8.129347   14.213673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735022    8.887671   16.273110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474936    6.632691   16.382230    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170619    8.879451   16.269538    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253033    1.247026   20.032079    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046662    2.109939   19.065309    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857753    2.091844   20.910564    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923674    4.226238   20.046318    ( 0.0000,  0.0000,  0.0000)
  52 H      2.938690    4.853762   17.627709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603039    3.582965   20.079576    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998723    4.660636   19.016302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504213    1.303977   20.829697    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265083    3.422341   20.345422    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471643    5.921027   20.760907    ( 0.0000,  0.0000,  0.0000)
  58 H      6.782574    6.689665   20.965518    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798289    8.792541   20.032501    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997871    8.935046   19.015929    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634503    7.868146   20.427098    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989115    8.532872   18.959515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691426    5.666495   20.481019    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608190    7.266710   20.543398    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431621    2.127604   19.975631    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897337    4.207951   19.802388    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099229    8.741816   19.919017    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911366    2.129301   21.226411    ( 0.0000,  0.0000,  0.0000)
  69 O      0.088769    6.797855   21.057230    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818009    8.779185   19.974166    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100662    4.462800   19.979043    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168058    6.489593   20.822377    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:11:08  -3.59   +inf  -266.017392    4             
iter:   2  22:12:13  -3.99  -2.91  -266.004492    3             
iter:   3  22:13:19  -4.53  -3.00  -265.986455    3             
iter:   4  22:14:24  -4.75  -3.27  -265.980107    3             
iter:   5  22:15:30  -4.98  -3.57  -265.978971    3             
iter:   6  22:16:35  -5.82  -3.64  -265.978437    3             
iter:   7  22:17:41  -5.24  -3.83  -265.978601    2             
iter:   8  22:18:46  -5.90  -3.88  -265.978200    3             
iter:   9  22:19:52  -6.74  -4.08  -265.978148    2             
iter:  10  22:20:57  -6.87  -4.29  -265.978092    2             
iter:  11  22:22:03  -6.36  -4.28  -265.978054    2             
iter:  12  22:23:08  -7.13  -4.33  -265.978040    2             
iter:  13  22:24:14  -6.88  -4.48  -265.978054    2             
iter:  14  22:25:19  -7.53  -4.82  -265.978064    2             

Converged after 14 iterations.

Dipole moment: (25.854022, 23.523750, -1.149892) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.198070
Potential:     +459.291878
External:        +0.000000
XC:            -123.739369
Entropy (-ST):   -0.545587
Local:          +10.940290
--------------------------
Free energy:   -266.250858
Extrapolated:  -265.978064

Fermi level: -3.26991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54621    0.23516
  0   295     -3.43388    0.20937
  0   296     -3.39218    0.19313
  0   297     -3.28257    0.13290

  1   294     -3.67211    0.24560
  1   295     -3.55805    0.23673
  1   296     -3.50419    0.22809
  1   297     -3.39153    0.19285



Forces in eV/Ang:
  0 Cu    0.01024   -0.00299    0.04209
  1 Cu    0.00511   -0.00639    0.04649
  2 Cu   -0.01735   -0.00052    0.04184
  3 Cu   -0.00675    0.00116    0.05148
  4 Cu    0.03455    0.00196   -0.02398
  5 Cu    0.00564   -0.03345    0.03210
  6 Cu   -0.01466    0.04470    0.09995
  7 Cu   -0.00548   -0.00265    0.00458
  8 Cu    0.00098   -0.01290   -0.00821
  9 Cu   -0.00733   -0.02026   -0.02528
 10 Cu    0.00557   -0.01231   -0.01244
 11 Cu    0.06369   -0.03014   -0.08241
 12 Cu    0.07368   -0.01395    0.00753
 13 Cu    0.04116   -0.05104    0.00413
 14 Cu   -0.00549    0.00949   -0.04608
 15 Cu    0.02257   -0.03819   -0.00614
 16 Cu   -0.00144    0.00019    0.03497
 17 Cu    0.00479    0.01750    0.03257
 18 Cu    0.00202   -0.00229    0.05374
 19 Cu    0.00106    0.01059    0.04806
 20 Cu   -0.00580   -0.00298   -0.00597
 21 Cu    0.01122   -0.02486   -0.00553
 22 Cu   -0.00249    0.00462    0.02329
 23 Cu    0.00986    0.02000   -0.02375
 24 Cu    0.00520    0.00458   -0.00846
 25 Cu    0.01690    0.00166   -0.00367
 26 Cu    0.00628   -0.00615   -0.00098
 27 Cu    0.01817   -0.00460    0.00796
 28 Cu    0.01594   -0.00432   -0.00825
 29 Cu    0.04706    0.00330   -0.01052
 30 Cu    0.00880    0.00300    0.05963
 31 Cu    0.00214   -0.01241    0.03846
 32 Cu    0.00639    0.00182   -0.01660
 33 Cu   -0.00824   -0.00123   -0.03422
 34 Cu    0.01221   -0.00678   -0.01126
 35 Cu    0.01955   -0.00200   -0.00238
 36 Cu    0.08768   -0.00887    0.04006
 37 Cu    0.02632   -0.01726    0.00561
 38 Cu   -0.00037   -0.00364    0.06375
 39 Cu   -0.00414    0.00887    0.05600
 40 Cu    0.00880   -0.00792   -0.00540
 41 Cu   -0.00048    0.00008   -0.01944
 42 Cu   -0.00577    0.00916    0.00644
 43 Cu   -0.00188   -0.00102   -0.01260
 44 Cu   -0.00152   -0.00752   -0.00020
 45 Cu    0.01806   -0.01840    0.00892
 46 Cu    0.04416   -0.04891    0.03148
 47 Cu    0.01011   -0.01532    0.00625
 48 H     0.02327    0.01373    0.00141
 49 H     0.01148   -0.00756    0.03277
 50 H    -0.02258   -0.01529    0.12669
 51 H     0.19122    0.05661   -0.10360
 52 H    -0.53772    0.28750   -0.44365
 53 H    -0.00799   -0.01971    0.02249
 54 H     0.01822    0.01802    0.01202
 55 H     0.03050    0.02885    0.12001
 56 H     0.01952    0.00262    0.01888
 57 H    -0.00130   -0.02892    0.00523
 58 H     0.00577    0.00311    0.00002
 59 H     0.00838   -0.06727    0.00313
 60 H     0.00273   -0.02526    0.01769
 61 H    -0.01935   -0.02748    0.02389
 62 H    -0.01588   -0.03875   -0.01270
 63 H     0.07350    0.06437    0.01898
 64 H     0.04506   -0.03408    0.01820
 65 O     0.00486   -0.04069    0.01336
 66 O    -0.20307    0.09267    0.06622
 67 O     0.00282   -0.01508    0.01502
 68 O     0.02055    0.01267   -0.03868
 69 O    -0.03837    0.02800    0.02481
 70 O    -0.02550   -0.02440    0.01486
 71 O     0.00806    0.02096    0.04030
 72 O    -0.11676   -0.09262   -0.03480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169591    1.479717   14.191854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454950    3.704570   14.198693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735012    1.482941   14.195985    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006400    3.715213   14.230216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348916    4.442380   16.290595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034418    2.202244   16.289378    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790832    4.418382   16.343607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455889    2.194256   16.287390    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736145    5.924544   14.207086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020817    8.151539   14.198263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300811    5.927565   14.200222    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588322    8.155387   14.189982    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601545    6.669829   16.285013    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312375    8.899156   16.288829    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042083    6.675474   16.297451    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305552    1.482898   14.188760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613294    3.716122   14.215517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228788    4.439026   16.371064    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601213    2.215348   16.277364    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174127    5.925044   14.216447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453527    8.127582   14.214293    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736044    8.886195   16.273197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479214    6.630130   16.387020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171934    8.877272   16.269618    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254662    1.248515   20.031886    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050628    2.111164   19.063705    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854989    2.095859   20.912797    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926470    4.233397   20.047193    ( 0.0000,  0.0000,  0.0000)
  52 H      2.940427    4.847119   17.617976    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599484    3.583812   20.081569    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002498    4.661106   19.018052    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504540    1.306984   20.834743    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270617    3.437094   20.333034    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472181    5.922095   20.759471    ( 0.0000,  0.0000,  0.0000)
  58 H      6.783906    6.693510   20.965483    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798260    8.792292   20.031613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996256    8.937219   19.015095    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634184    7.867971   20.428450    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988528    8.534693   18.960490    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693816    5.672325   20.483131    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606862    7.269307   20.542683    ( 0.0000,  0.0000,  0.0000)
  65 O      7.430773    2.128695   19.974124    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882387    4.208111   19.811126    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098592    8.743317   19.920768    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911379    2.132353   21.221089    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091227    6.799771   21.058571    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816127    8.777350   19.972351    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099872    4.464402   19.982285    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168345    6.491439   20.823088    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:03  -3.44   +inf  -266.034182    4             
iter:   2  22:28:09  -3.79  -2.81  -266.016468    3             
iter:   3  22:29:14  -4.19  -2.90  -265.991988    3             
iter:   4  22:30:19  -4.70  -3.10  -265.977446    3             
iter:   5  22:31:25  -4.69  -3.49  -265.975963    3             
iter:   6  22:32:30  -5.46  -3.48  -265.974762    3             
iter:   7  22:33:36  -5.04  -3.72  -265.974944    3             
iter:   8  22:34:41  -5.66  -3.74  -265.974393    3             
iter:   9  22:35:46  -6.66  -3.96  -265.974284    2             
iter:  10  22:36:52  -6.55  -4.11  -265.974156    3             
iter:  11  22:37:57  -6.13  -4.19  -265.974118    2             
iter:  12  22:39:03  -7.07  -4.17  -265.974107    2             
iter:  13  22:40:08  -7.39  -4.41  -265.974104    2             
iter:  14  22:41:13  -6.92  -4.48  -265.974128    2             
iter:  15  22:42:19  -7.21  -4.70  -265.974101    2             
iter:  16  22:43:24  -7.67  -4.69  -265.974102    2             

Converged after 16 iterations.

Dipole moment: (25.554156, 23.705456, -1.153891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.370289
Potential:     +457.964227
External:        +0.000000
XC:            -124.223561
Entropy (-ST):   -0.545339
Local:          +10.928191
--------------------------
Free energy:   -266.246771
Extrapolated:  -265.974102

Fermi level: -3.27397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55025    0.23516
  0   295     -3.43821    0.20947
  0   296     -3.39660    0.19329
  0   297     -3.28643    0.13278

  1   294     -3.67624    0.24560
  1   295     -3.56285    0.23682
  1   296     -3.50835    0.22811
  1   297     -3.39555    0.19283



Forces in eV/Ang:
  0 Cu    0.00957   -0.00300    0.03931
  1 Cu    0.00486   -0.00622    0.04263
  2 Cu   -0.01719   -0.00072    0.03968
  3 Cu   -0.00724    0.00143    0.04859
  4 Cu    0.03186    0.00150   -0.02789
  5 Cu    0.00469   -0.03563    0.03212
  6 Cu   -0.00972    0.04535    0.09466
  7 Cu   -0.00593   -0.00367    0.00233
  8 Cu    0.00064   -0.01425   -0.00560
  9 Cu   -0.00451   -0.02171   -0.03261
 10 Cu    0.00578   -0.01343   -0.00710
 11 Cu    0.06633   -0.03212   -0.08334
 12 Cu    0.06941   -0.01732    0.00085
 13 Cu    0.04290   -0.04809   -0.00245
 14 Cu   -0.05217    0.03490    0.01249
 15 Cu    0.02532   -0.04067   -0.01318
 16 Cu   -0.00099    0.00043    0.03177
 17 Cu    0.00535    0.01727    0.03060
 18 Cu    0.00118   -0.00207    0.05087
 19 Cu    0.00099    0.01029    0.04527
 20 Cu   -0.00478   -0.00357   -0.00728
 21 Cu    0.01121   -0.02157   -0.00893
 22 Cu    0.00126    0.00567    0.02627
 23 Cu    0.01225    0.01897   -0.03185
 24 Cu    0.00669    0.00447   -0.00701
 25 Cu    0.01864    0.00096   -0.00019
 26 Cu    0.00884   -0.00567    0.00202
 27 Cu    0.02131   -0.00295    0.00507
 28 Cu    0.01987   -0.00737   -0.00920
 29 Cu    0.04826    0.00304   -0.01604
 30 Cu    0.00926    0.00261    0.05708
 31 Cu    0.00280   -0.01216    0.03522
 32 Cu    0.00867    0.00049   -0.01805
 33 Cu   -0.00789   -0.00115   -0.03448
 34 Cu    0.01820   -0.01403   -0.00841
 35 Cu    0.02348   -0.00546   -0.00321
 36 Cu    0.09406   -0.00267    0.03228
 37 Cu    0.02957   -0.01902    0.00206
 38 Cu    0.00002   -0.00336    0.06222
 39 Cu   -0.00465    0.00836    0.05427
 40 Cu    0.00983   -0.01118   -0.00213
 41 Cu   -0.00218   -0.00052   -0.01963
 42 Cu   -0.00839    0.01078    0.00948
 43 Cu   -0.00090   -0.00009   -0.01747
 44 Cu   -0.00274   -0.00319    0.00026
 45 Cu    0.01850   -0.02169    0.00515
 46 Cu    0.04124   -0.05218    0.01867
 47 Cu    0.01222   -0.01514    0.00311
 48 H     0.00651    0.03389    0.00269
 49 H    -0.02295   -0.00996   -0.03420
 50 H     0.15039   -0.05464    0.06119
 51 H    -0.50194   -0.02034    0.14554
 52 H    -0.53076    0.28039   -0.46717
 53 H     0.02787    0.03047    0.01338
 54 H     0.01474    0.01002    0.04470
 55 H    -0.00540   -0.08146    0.04853
 56 H     0.03855   -0.35058    0.29352
 57 H    -0.00609   -0.01478    0.01182
 58 H     0.04556    0.00141    0.00798
 59 H    -0.04895   -0.06770    0.00675
 60 H     0.00510   -0.02405    0.01132
 61 H    -0.01751   -0.02526    0.02787
 62 H    -0.01279   -0.03228    0.01682
 63 H    -0.00131   -0.05660   -0.02585
 64 H     0.08597   -0.08178    0.03621
 65 O     0.06172   -0.05977    0.08594
 66 O     0.48243    0.53144   -0.48911
 67 O    -0.00157   -0.01808   -0.02046
 68 O    -0.08666    0.13304    0.12105
 69 O    -0.07790    0.00371    0.00672
 70 O     0.04247   -0.03335    0.03089
 71 O    -0.05087   -0.01561   -0.00537
 72 O    -0.08483    0.08834   -0.01337

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169605    1.479674   14.191839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454941    3.704495   14.198585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735033    1.482896   14.195961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006658    3.715089   14.229868    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349091    4.442314   16.290621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034565    2.202082   16.289379    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790369    4.418654   16.343667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455983    2.194168   16.287387    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736191    5.924604   14.206985    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020841    8.151538   14.198242    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300880    5.927568   14.200234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588356    8.155368   14.189990    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601612    6.669825   16.285045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312444    8.899113   16.288793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042216    6.675463   16.297433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305608    1.482846   14.188736    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613325    3.716076   14.215452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.228952    4.439019   16.370951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601297    2.215264   16.277366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174122    5.925047   14.216346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453520    8.127613   14.214232    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736121    8.886145   16.273207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479278    6.630078   16.386863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171964    8.877274   16.269627    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254668    1.248686   20.031899    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050585    2.111153   19.063493    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855580    2.095705   20.912777    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924158    4.233342   20.048031    ( 0.0000,  0.0000,  0.0000)
  52 H      2.940372    4.846888   17.617416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599548    3.583951   20.081608    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002616    4.661122   19.018223    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504482    1.306689   20.834691    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270796    3.435615   20.333917    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472185    5.922049   20.759477    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784166    6.693565   20.965522    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798035    8.792088   20.031632    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996252    8.937170   19.015113    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634156    7.867948   20.428566    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988491    8.534659   18.960582    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693813    5.672207   20.483065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607215    7.269045   20.542812    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431007    2.128476   19.974453    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884214    4.210545   19.808986    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098584    8.743333   19.920710    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910948    2.133024   21.221305    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090962    6.799802   21.058597    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816289    8.777260   19.972457    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099626    4.464333   19.982261    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168002    6.491923   20.823041    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:08  -4.84   +inf  -265.983511    3             
iter:   2  22:46:14  -5.15  -3.47  -265.981914    3             
iter:   3  22:47:19  -5.73  -3.57  -265.980477    3             
iter:   4  22:48:25  -5.57  -3.90  -265.979739    3             
iter:   5  22:49:30  -6.08  -4.04  -265.979643    2             
iter:   6  22:50:35  -6.27  -4.22  -265.979507    3             
iter:   7  22:51:41  -6.57  -4.46  -265.979480    2             
iter:   8  22:52:46  -7.16  -4.41  -265.979462    2             
iter:   9  22:53:52  -6.76  -4.55  -265.979485    2             
iter:  10  22:54:57  -7.64  -4.82  -265.979468    2             

Converged after 10 iterations.

Dipole moment: (25.565297, 23.714618, -1.152084) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.791813
Potential:     +458.289912
External:        +0.000000
XC:            -124.117043
Entropy (-ST):   -0.545372
Local:          +10.912163
--------------------------
Free energy:   -266.252154
Extrapolated:  -265.979468

Fermi level: -3.27277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54913    0.23517
  0   295     -3.43710    0.20950
  0   296     -3.39535    0.19327
  0   297     -3.28534    0.13285

  1   294     -3.67481    0.24559
  1   295     -3.56171    0.23683
  1   296     -3.50709    0.22810
  1   297     -3.39435    0.19283



Forces in eV/Ang:
  0 Cu    0.01002   -0.00261    0.03895
  1 Cu    0.00490   -0.00616    0.04270
  2 Cu   -0.01719   -0.00034    0.03906
  3 Cu   -0.00682    0.00136    0.04842
  4 Cu    0.03286    0.00123   -0.02868
  5 Cu    0.00550   -0.03474    0.03107
  6 Cu   -0.01028    0.04484    0.09347
  7 Cu   -0.00570   -0.00278    0.00157
  8 Cu    0.00052   -0.01311   -0.00608
  9 Cu   -0.00261   -0.02153   -0.03217
 10 Cu    0.00679   -0.01218   -0.00736
 11 Cu    0.06374   -0.03124   -0.08011
 12 Cu    0.06695   -0.01758   -0.00064
 13 Cu    0.04146   -0.04527   -0.00362
 14 Cu   -0.04466    0.03032    0.00707
 15 Cu    0.02561   -0.03963   -0.01367
 16 Cu   -0.00145   -0.00004    0.03174
 17 Cu    0.00488    0.01726    0.02995
 18 Cu    0.00177   -0.00251    0.05074
 19 Cu    0.00099    0.01030    0.04495
 20 Cu   -0.00553   -0.00334   -0.00794
 21 Cu    0.01137   -0.02230   -0.00967
 22 Cu    0.00018    0.00481    0.02551
 23 Cu    0.01322    0.01696   -0.03114
 24 Cu    0.00674    0.00483   -0.00748
 25 Cu    0.01734    0.00008   -0.00043
 26 Cu    0.00776   -0.00524    0.00143
 27 Cu    0.02139   -0.00353    0.00487
 28 Cu    0.01934   -0.00724   -0.00964
 29 Cu    0.04730    0.00256   -0.01704
 30 Cu    0.00883    0.00306    0.05676
 31 Cu    0.00233   -0.01215    0.03505
 32 Cu    0.00776    0.00129   -0.01885
 33 Cu   -0.00809   -0.00152   -0.03517
 34 Cu    0.01738   -0.01349   -0.00929
 35 Cu    0.02294   -0.00588   -0.00369
 36 Cu    0.09190   -0.00297    0.03139
 37 Cu    0.02944   -0.01812    0.00158
 38 Cu   -0.00013   -0.00386    0.06166
 39 Cu   -0.00420    0.00848    0.05350
 40 Cu    0.00968   -0.01083   -0.00335
 41 Cu   -0.00123   -0.00028   -0.02042
 42 Cu   -0.00742    0.00995    0.00880
 43 Cu   -0.00065   -0.00101   -0.01745
 44 Cu   -0.00170   -0.00293    0.00014
 45 Cu    0.01874   -0.02185    0.00475
 46 Cu    0.04073   -0.05041    0.01778
 47 Cu    0.01223   -0.01524    0.00268
 48 H     0.01396    0.02141    0.00413
 49 H    -0.01329   -0.00935   -0.00988
 50 H     0.11134   -0.04832    0.07321
 51 H    -0.31739   -0.01337    0.09046
 52 H    -0.53366    0.28101   -0.45952
 53 H     0.02247    0.02013    0.01482
 54 H     0.01550    0.01131    0.03568
 55 H     0.00116   -0.05885    0.05816
 56 H     0.00505   -0.25210    0.22334
 57 H    -0.00927   -0.00798    0.01481
 58 H     0.02803    0.00030    0.00672
 59 H    -0.03696   -0.06729    0.00672
 60 H     0.00503   -0.02407    0.01436
 61 H    -0.01699   -0.02325    0.02665
 62 H    -0.01326   -0.03354    0.01133
 63 H     0.00042   -0.04896   -0.02398
 64 H     0.06329   -0.05406    0.02544
 65 O     0.04294   -0.04570    0.05942
 66 O     0.32302    0.40582   -0.34777
 67 O    -0.00087   -0.02044   -0.01389
 68 O    -0.05751    0.10545    0.09067
 69 O    -0.05670    0.00046    0.00433
 70 O     0.02734   -0.03049    0.02797
 71 O    -0.03886   -0.00667    0.00401
 72 O    -0.05855    0.05043   -0.00203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169634    1.479595   14.191807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454931    3.704345   14.198367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735079    1.482813   14.195913    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007168    3.714841   14.229181    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349429    4.442181   16.290666    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034855    2.201769   16.289376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789462    4.419183   16.343767    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456173    2.193998   16.287378    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736289    5.924717   14.206785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020891    8.151538   14.198196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301012    5.927570   14.200257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588421    8.155332   14.190003    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601747    6.669815   16.285110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312581    8.899028   16.288719    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042478    6.675438   16.297392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305715    1.482743   14.188684    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613383    3.715982   14.215317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.229267    4.439005   16.370714    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601464    2.215098   16.277369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174111    5.925050   14.216141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453511    8.127678   14.214108    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736276    8.886044   16.273224    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479401    6.629984   16.386538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172026    8.877277   16.269642    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254714    1.248975   20.031930    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050543    2.111135   19.063178    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856588    2.095426   20.912791    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920366    4.233266   20.049462    ( 0.0000,  0.0000,  0.0000)
  52 H      2.940296    4.846392   17.616348    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599648    3.584184   20.081694    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002860    4.661158   19.018526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504394    1.306204   20.834629    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270993    3.433099   20.335356    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472178    5.921988   20.759504    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784609    6.693671   20.965595    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797636    8.791678   20.031672    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996241    8.937072   19.015165    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634104    7.867911   20.428796    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988414    8.534587   18.960742    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693816    5.672007   20.482942    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607820    7.268649   20.543023    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431391    2.128100   19.974994    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887143    4.214864   19.805341    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098572    8.743357   19.920624    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910214    2.134251   21.221590    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090527    6.799848   21.058639    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816544    8.777093   19.972659    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099187    4.464236   19.982258    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167433    6.492723   20.823000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:41  -4.40   +inf  -265.994597    3             
iter:   2  22:57:47  -4.80  -3.28  -265.990533    3             
iter:   3  22:58:52  -5.29  -3.40  -265.987667    3             
iter:   4  22:59:57  -5.18  -3.63  -265.985596    3             
iter:   5  23:01:03  -5.61  -3.81  -265.985219    2             
iter:   6  23:02:08  -5.74  -3.98  -265.984893    3             
iter:   7  23:03:14  -6.12  -4.23  -265.984820    3             
iter:   8  23:04:19  -7.04  -4.18  -265.984789    2             
iter:   9  23:05:25  -6.57  -4.32  -265.984805    2             
iter:  10  23:06:30  -7.41  -4.70  -265.984788    2             

Converged after 10 iterations.

Dipole moment: (25.582915, 23.731541, -1.148412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.446774
Potential:     +458.773314
External:        +0.000000
XC:            -123.945350
Entropy (-ST):   -0.545419
Local:          +10.906731
--------------------------
Free energy:   -266.257497
Extrapolated:  -265.984788

Fermi level: -3.26993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54643    0.23519
  0   295     -3.43441    0.20955
  0   296     -3.39241    0.19323
  0   297     -3.28266    0.13294

  1   294     -3.67171    0.24558
  1   295     -3.55900    0.23685
  1   296     -3.50420    0.22809
  1   297     -3.39149    0.19282



Forces in eV/Ang:
  0 Cu    0.01009   -0.00257    0.03845
  1 Cu    0.00497   -0.00614    0.04228
  2 Cu   -0.01717   -0.00031    0.03857
  3 Cu   -0.00677    0.00140    0.04786
  4 Cu    0.03283    0.00093   -0.02984
  5 Cu    0.00554   -0.03465    0.03032
  6 Cu   -0.00978    0.04431    0.09179
  7 Cu   -0.00557   -0.00279    0.00095
  8 Cu    0.00059   -0.01298   -0.00518
  9 Cu   -0.00109   -0.02093   -0.03055
 10 Cu    0.00715   -0.01177   -0.00618
 11 Cu    0.06002   -0.02934   -0.07337
 12 Cu    0.06443   -0.01706   -0.00144
 13 Cu    0.03987   -0.04193   -0.00402
 14 Cu   -0.02987    0.02266   -0.00539
 15 Cu    0.02515   -0.03930   -0.01382
 16 Cu   -0.00144   -0.00015    0.03124
 17 Cu    0.00483    0.01721    0.02942
 18 Cu    0.00185   -0.00258    0.05018
 19 Cu    0.00100    0.01026    0.04442
 20 Cu   -0.00551   -0.00327   -0.00837
 21 Cu    0.01156   -0.02197   -0.01069
 22 Cu   -0.00001    0.00475    0.02473
 23 Cu    0.01357    0.01539   -0.02909
 24 Cu    0.00680    0.00473   -0.00647
 25 Cu    0.01694   -0.00018    0.00073
 26 Cu    0.00770   -0.00533    0.00236
 27 Cu    0.02194   -0.00360    0.00530
 28 Cu    0.01974   -0.00797   -0.00871
 29 Cu    0.04655    0.00246   -0.01684
 30 Cu    0.00873    0.00315    0.05635
 31 Cu    0.00221   -0.01206    0.03465
 32 Cu    0.00766    0.00126   -0.01947
 33 Cu   -0.00823   -0.00177   -0.03604
 34 Cu    0.01735   -0.01376   -0.00843
 35 Cu    0.02329   -0.00573   -0.00218
 36 Cu    0.08862   -0.00309    0.03112
 37 Cu    0.02967   -0.01765    0.00178
 38 Cu   -0.00021   -0.00396    0.06104
 39 Cu   -0.00416    0.00851    0.05288
 40 Cu    0.00954   -0.01066   -0.00401
 41 Cu   -0.00106   -0.00005   -0.02114
 42 Cu   -0.00730    0.00988    0.00812
 43 Cu   -0.00032   -0.00109   -0.01567
 44 Cu   -0.00147   -0.00316    0.00175
 45 Cu    0.01815   -0.02280    0.00505
 46 Cu    0.03959   -0.04714    0.01755
 47 Cu    0.01250   -0.01628    0.00323
 48 H     0.02608    0.00073    0.00594
 49 H     0.00234   -0.00884    0.02731
 50 H     0.04852   -0.03735    0.09266
 51 H    -0.03040    0.00394   -0.00082
 52 H    -0.53970    0.28316   -0.44640
 53 H     0.01274    0.00351    0.01633
 54 H     0.01553    0.01334    0.02039
 55 H     0.01138   -0.02191    0.07438
 56 H    -0.04465   -0.08627    0.10336
 57 H    -0.01477    0.00268    0.01899
 58 H    -0.00151   -0.00147    0.00426
 59 H    -0.01728   -0.06678    0.00628
 60 H     0.00504   -0.02460    0.01833
 61 H    -0.01590   -0.01938    0.02365
 62 H    -0.01415   -0.03566    0.00223
 63 H     0.00355   -0.03492   -0.02187
 64 H     0.02608   -0.00830    0.00722
 65 O     0.00914   -0.02346    0.02058
 66 O     0.07965    0.19749   -0.11640
 67 O     0.00102   -0.02497   -0.00235
 68 O    -0.01392    0.06482    0.04019
 69 O    -0.02202   -0.00691    0.00311
 70 O     0.00564   -0.02533    0.02406
 71 O    -0.01733    0.00503    0.02050
 72 O    -0.01802   -0.01012    0.01701

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169677    1.479477   14.191762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454926    3.704117   14.198040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735155    1.482691   14.195844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007925    3.714472   14.228166    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349925    4.441977   16.290729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035287    2.201315   16.289368    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.788155    4.419948   16.343858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456462    2.193744   16.287366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736443    5.924878   14.206488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020968    8.151537   14.198129    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301210    5.927569   14.200299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588516    8.155279   14.190026    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601957    6.669798   16.285211    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312792    8.898894   16.288609    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042871    6.675399   16.297331    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305877    1.482584   14.188607    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613470    3.715836   14.215116    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.229720    4.438981   16.370339    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601720    2.214849   16.277373    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174097    5.925051   14.215835    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453500    8.127779   14.213924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736511    8.885885   16.273253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479580    6.629868   16.386026    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172121    8.877279   16.269667    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254868    1.249278   20.031993    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050591    2.111112   19.062952    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857698    2.095076   20.912944    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916560    4.233261   20.051028    ( 0.0000,  0.0000,  0.0000)
  52 H      2.940226    4.845586   17.614834    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599734    3.584424   20.081837    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003239    4.661228   19.018887    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504328    1.305722   20.834644    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270933    3.430387   20.336722    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472130    5.921968   20.759574    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785091    6.693824   20.965691    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797158    8.791054   20.031730    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996224    8.936918   19.015272    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634031    7.867883   20.429130    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988290    8.534463   18.960925    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693842    5.671798   20.482769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608496    7.268359   20.543221    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431749    2.127674   19.975551    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889926    4.220051   19.801360    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098567    8.743367   19.920571    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909393    2.135849   21.221666    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090099    6.799871   21.058691    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816783    8.776875   19.972939    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098656    4.464173   19.982364    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166839    6.493534   20.823067    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:14  -4.29   +inf  -265.999086    4             
iter:   2  23:09:19  -4.63  -3.20  -265.993226    3             
iter:   3  23:10:25  -5.17  -3.33  -265.988955    3             
iter:   4  23:11:30  -5.17  -3.60  -265.986709    3             
iter:   5  23:12:36  -5.52  -3.79  -265.986201    3             
iter:   6  23:13:41  -5.71  -3.94  -265.985833    3             
iter:   7  23:14:47  -6.04  -4.22  -265.985755    3             
iter:   8  23:15:52  -7.02  -4.15  -265.985714    2             
iter:   9  23:16:58  -6.47  -4.29  -265.985731    2             
iter:  10  23:18:03  -7.31  -4.66  -265.985709    2             
iter:  11  23:19:08  -7.43  -4.75  -265.985722    2             

Converged after 11 iterations.

Dipole moment: (25.594810, 23.758475, -1.144935) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.090346
Potential:     +459.236012
External:        +0.000000
XC:            -123.773116
Entropy (-ST):   -0.545446
Local:          +10.914451
--------------------------
Free energy:   -266.258445
Extrapolated:  -265.985722

Fermi level: -3.26667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54319    0.23519
  0   295     -3.43128    0.20959
  0   296     -3.38900    0.19316
  0   297     -3.27957    0.13305

  1   294     -3.66814    0.24557
  1   295     -3.55591    0.23687
  1   296     -3.50083    0.22807
  1   297     -3.38826    0.19284



Forces in eV/Ang:
  0 Cu    0.01011   -0.00245    0.03924
  1 Cu    0.00502   -0.00594    0.04300
  2 Cu   -0.01719   -0.00019    0.03938
  3 Cu   -0.00681    0.00166    0.04867
  4 Cu    0.03247    0.00052   -0.03002
  5 Cu    0.00533   -0.03446    0.03106
  6 Cu   -0.00866    0.04364    0.09094
  7 Cu   -0.00537   -0.00280    0.00190
  8 Cu    0.00058   -0.01296   -0.00434
  9 Cu    0.00025   -0.02001   -0.02908
 10 Cu    0.00713   -0.01168   -0.00503
 11 Cu    0.05496   -0.02675   -0.06476
 12 Cu    0.06079   -0.01675   -0.00001
 13 Cu    0.03755   -0.03722   -0.00327
 14 Cu   -0.00994    0.01202   -0.01918
 15 Cu    0.02444   -0.03854   -0.01240
 16 Cu   -0.00139   -0.00030    0.03198
 17 Cu    0.00491    0.01705    0.03026
 18 Cu    0.00183   -0.00272    0.05088
 19 Cu    0.00097    0.01006    0.04521
 20 Cu   -0.00516   -0.00330   -0.00699
 21 Cu    0.01190   -0.02153   -0.01061
 22 Cu    0.00007    0.00458    0.02542
 23 Cu    0.01350    0.01359   -0.02748
 24 Cu    0.00698    0.00456   -0.00581
 25 Cu    0.01710   -0.00020    0.00128
 26 Cu    0.00807   -0.00553    0.00302
 27 Cu    0.02310   -0.00375    0.00781
 28 Cu    0.02045   -0.00857   -0.00566
 29 Cu    0.04520    0.00181   -0.01393
 30 Cu    0.00873    0.00333    0.05718
 31 Cu    0.00220   -0.01182    0.03560
 32 Cu    0.00789    0.00116   -0.01818
 33 Cu   -0.00845   -0.00202   -0.03546
 34 Cu    0.01807   -0.01453   -0.00779
 35 Cu    0.02451   -0.00560   -0.00096
 36 Cu    0.08445   -0.00371    0.03325
 37 Cu    0.03042   -0.01697    0.00405
 38 Cu   -0.00025   -0.00410    0.06201
 39 Cu   -0.00422    0.00831    0.05373
 40 Cu    0.00938   -0.01058   -0.00298
 41 Cu   -0.00115    0.00012   -0.02031
 42 Cu   -0.00752    0.00977    0.00897
 43 Cu    0.00007   -0.00102   -0.01434
 44 Cu   -0.00160   -0.00351    0.00312
 45 Cu    0.01724   -0.02353    0.00731
 46 Cu    0.03809   -0.04301    0.01946
 47 Cu    0.01305   -0.01709    0.00578
 48 H     0.03755   -0.01963    0.00692
 49 H     0.01640   -0.00856    0.05983
 50 H    -0.01681   -0.02443    0.11247
 51 H     0.24460    0.02927   -0.09531
 52 H    -0.54792    0.28632   -0.42815
 53 H     0.00189   -0.01295    0.01680
 54 H     0.01484    0.01480    0.00606
 55 H     0.02262    0.01945    0.09267
 56 H    -0.09335    0.09798   -0.03108
 57 H    -0.01928    0.01082    0.02170
 58 H    -0.03333   -0.00351    0.00121
 59 H     0.00429   -0.06607    0.00547
 60 H     0.00490   -0.02564    0.02283
 61 H    -0.01473   -0.01561    0.01974
 62 H    -0.01505   -0.03768   -0.00620
 63 H     0.00591   -0.02041   -0.02079
 64 H    -0.01079    0.03612   -0.01130
 65 O    -0.02174   -0.00043   -0.01440
 66 O    -0.14620   -0.03914    0.12689
 67 O     0.00247   -0.02966    0.00847
 68 O     0.03265    0.01367   -0.01078
 69 O     0.01349   -0.01083    0.00287
 70 O    -0.01743   -0.02123    0.01884
 71 O     0.00004    0.01831    0.03415
 72 O     0.02329   -0.07067    0.03479

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169735    1.479320   14.191708    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454932    3.703817   14.197607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735260    1.482529   14.195762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008904    3.713995   14.226864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350560    4.441706   16.290818    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035848    2.200745   16.289361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786554    4.420891   16.343877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456845    2.193412   16.287357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736653    5.925079   14.206099    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021073    8.151535   14.198045    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301475    5.927566   14.200362    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588646    8.155206   14.190063    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602248    6.669775   16.285365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313080    8.898707   16.288481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043388    6.675342   16.297264    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306098    1.482365   14.188509    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613594    3.715639   14.214854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.230288    4.438945   16.369836    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602070    2.214520   16.277393    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174080    5.925052   14.215434    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453486    8.127915   14.213687    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736821    8.885663   16.273305    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479805    6.629752   16.385337    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172254    8.877275   16.269718    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255198    1.249478   20.032093    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050812    2.111086   19.063004    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858528    2.094730   20.913364    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914368    4.233478   20.052164    ( 0.0000,  0.0000,  0.0000)
  52 H      2.940129    4.844472   17.612964    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599742    3.584574   20.082041    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003752    4.661340   19.019222    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504350    1.305490   20.834852    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270312    3.428570   20.337217    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472013    5.922038   20.759704    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785423    6.694010   20.965794    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796729    8.790213   20.031803    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996200    8.936697   19.015462    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633945    7.867884   20.429547    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988113    8.534275   18.961084    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693908    5.671666   20.482550    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609029    7.268438   20.543299    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431900    2.127330   19.975923    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891241    4.224713   19.798489    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098579    8.743335   19.920612    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908758    2.137522   21.221227    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089883    6.799849   21.058753    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816871    8.776630   19.973269    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098135    4.464224   19.982661    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166457    6.493999   20.823347    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:53  -4.43   +inf  -265.997959    3             
iter:   2  23:21:58  -4.47  -3.16  -265.992733    3             
iter:   3  23:23:03  -5.19  -3.28  -265.985916    3             
iter:   4  23:24:09  -5.41  -3.73  -265.984682    3             
iter:   5  23:25:14  -5.80  -3.95  -265.984509    2             
iter:   6  23:26:20  -6.32  -4.03  -265.984297    3             
iter:   7  23:27:25  -6.12  -4.38  -265.984202    2             
iter:   8  23:28:31  -7.61  -4.27  -265.984192    2             

Converged after 8 iterations.

Dipole moment: (25.586062, 23.797969, -1.138530) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.882756
Potential:     +458.988155
External:        +0.000000
XC:            -123.723624
Entropy (-ST):   -0.545562
Local:          +10.906814
--------------------------
Free energy:   -266.256973
Extrapolated:  -265.984192

Fermi level: -3.26252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53906    0.23519
  0   295     -3.42741    0.20968
  0   296     -3.38501    0.19323
  0   297     -3.27579    0.13328

  1   294     -3.66356    0.24555
  1   295     -3.55187    0.23688
  1   296     -3.49665    0.22806
  1   297     -3.38401    0.19279



Forces in eV/Ang:
  0 Cu    0.01002   -0.00271    0.03707
  1 Cu    0.00485   -0.00618    0.04045
  2 Cu   -0.01701   -0.00053    0.03719
  3 Cu   -0.00675    0.00139    0.04618
  4 Cu    0.03225    0.00003   -0.03406
  5 Cu    0.00567   -0.03440    0.02746
  6 Cu   -0.00795    0.04272    0.08594
  7 Cu   -0.00548   -0.00321   -0.00164
  8 Cu    0.00154   -0.01199   -0.00705
  9 Cu    0.00449   -0.01892   -0.02923
 10 Cu    0.00795   -0.00951   -0.00619
 11 Cu    0.04653   -0.02238   -0.05301
 12 Cu    0.05361   -0.01789   -0.01103
 13 Cu    0.03267   -0.02864   -0.01111
 14 Cu    0.01757   -0.00415   -0.04727
 15 Cu    0.02640   -0.03749   -0.01975
 16 Cu   -0.00135   -0.00004    0.02955
 17 Cu    0.00492    0.01718    0.02800
 18 Cu    0.00178   -0.00246    0.04806
 19 Cu    0.00089    0.01030    0.04288
 20 Cu   -0.00537   -0.00325   -0.01003
 21 Cu    0.01193   -0.02044   -0.01435
 22 Cu   -0.00023    0.00489    0.02177
 23 Cu    0.01494    0.00963   -0.02752
 24 Cu    0.00668    0.00411   -0.00849
 25 Cu    0.01473   -0.00173   -0.00030
 26 Cu    0.00743   -0.00561   -0.00071
 27 Cu    0.02219   -0.00513   -0.00379
 28 Cu    0.01915   -0.00753   -0.01390
 29 Cu    0.04384   -0.00007   -0.02436
 30 Cu    0.00864    0.00296    0.05520
 31 Cu    0.00231   -0.01199    0.03328
 32 Cu    0.00793    0.00062   -0.02213
 33 Cu   -0.00823   -0.00252   -0.03961
 34 Cu    0.01660   -0.01368   -0.01001
 35 Cu    0.02416   -0.00471   -0.00095
 36 Cu    0.08030   -0.00587    0.02596
 37 Cu    0.02896   -0.01420   -0.00534
 38 Cu   -0.00023   -0.00393    0.05937
 39 Cu   -0.00418    0.00858    0.05112
 40 Cu    0.00926   -0.01033   -0.00708
 41 Cu   -0.00071    0.00056   -0.02418
 42 Cu   -0.00702    0.00990    0.00483
 43 Cu    0.00102   -0.00179   -0.01489
 44 Cu   -0.00038   -0.00414    0.00181
 45 Cu    0.01616   -0.02164   -0.00194
 46 Cu    0.03752   -0.03888    0.01092
 47 Cu    0.01495   -0.01761   -0.00427
 48 H     0.04391   -0.03052    0.00837
 49 H     0.02066   -0.00860    0.06958
 50 H    -0.05696   -0.01351    0.12435
 51 H     0.38786    0.05174   -0.14832
 52 H    -0.55839    0.28958   -0.40918
 53 H    -0.00501   -0.02285    0.01836
 54 H     0.01545    0.01451    0.00091
 55 H     0.02956    0.05089    0.10608
 56 H    -0.12666    0.23235   -0.12664
 57 H    -0.01924    0.00904    0.02225
 58 H    -0.05338   -0.00547    0.00056
 59 H     0.01799   -0.06582    0.00619
 60 H     0.00454   -0.02631    0.02767
 61 H    -0.01362   -0.01392    0.01821
 62 H    -0.01553   -0.03853   -0.00881
 63 H     0.00720   -0.00929   -0.01882
 64 H    -0.02857    0.05569   -0.01909
 65 O    -0.03247    0.01062   -0.01698
 66 O    -0.24156   -0.20585    0.28290
 67 O     0.00515   -0.03199    0.01922
 68 O     0.04488   -0.00863   -0.04403
 69 O     0.03000   -0.00692    0.00811
 70 O    -0.03090   -0.01633    0.02081
 71 O     0.01589    0.02083    0.04670
 72 O     0.04291   -0.09627    0.04713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169811    1.479132   14.191630    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454970    3.703455   14.197072    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735396    1.482345   14.195661    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010037    3.713445   14.225366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351280    4.441366   16.290865    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036497    2.200122   16.289308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.784848    4.421898   16.343685    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457326    2.193013   16.287308    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736923    5.925296   14.205620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021203    8.151532   14.197928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301785    5.927552   14.200435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588803    8.155117   14.190089    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602608    6.669737   16.285496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313430    8.898480   16.288287    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044009    6.675258   16.297129    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306365    1.482094   14.188377    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613748    3.715403   14.214539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.230939    4.438885   16.369177    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602495    2.214137   16.277372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174067    5.925049   14.214943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453475    8.128080   14.213395    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737191    8.885397   16.273325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480069    6.629658   16.384439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172431    8.877262   16.269732    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255727    1.249519   20.032237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051218    2.111054   19.063368    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858861    2.094455   20.914113    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914529    4.234033   20.052570    ( 0.0000,  0.0000,  0.0000)
  52 H      2.939933    4.843103   17.610851    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599639    3.584580   20.082311    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004389    4.661489   19.019504    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504491    1.305680   20.835330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.268966    3.428384   20.336345    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471832    5.922178   20.759893    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785498    6.694214   20.965897    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796429    8.789171   20.031895    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996168    8.936407   19.015757    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633851    7.867919   20.430031    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987884    8.534020   18.961202    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694018    5.671668   20.482297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609326    7.268972   20.543221    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431797    2.127125   19.976112    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890656    4.227873   19.797591    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098623    8.743249   19.920802    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908369    2.139124   21.220123    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089958    6.799810   21.058857    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816742    8.776389   19.973657    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097720    4.464395   19.983208    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166382    6.493991   20.823897    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:24  -4.66   +inf  -265.991574    3             
iter:   2  23:34:30  -4.84  -3.31  -265.988391    3             
iter:   3  23:35:35  -5.55  -3.51  -265.985365    3             
iter:   4  23:36:40  -6.21  -3.89  -265.985046    3             
iter:   5  23:37:46  -6.20  -4.10  -265.984878    2             
iter:   6  23:38:51  -7.03  -4.44  -265.984845    2             
iter:   7  23:39:57  -6.82  -4.56  -265.984881    2             
iter:   8  23:41:02  -7.96  -4.77  -265.984882    2             

Converged after 8 iterations.

Dipole moment: (25.554739, 23.847555, -1.140140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.629303
Potential:     +459.634252
External:        +0.000000
XC:            -123.643006
Entropy (-ST):   -0.545436
Local:          +10.925893
--------------------------
Free energy:   -266.257600
Extrapolated:  -265.984882

Fermi level: -3.26244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53898    0.23519
  0   295     -3.42727    0.20967
  0   296     -3.38474    0.19315
  0   297     -3.27571    0.13328

  1   294     -3.66337    0.24554
  1   295     -3.55207    0.23692
  1   296     -3.49638    0.22802
  1   297     -3.38396    0.19281



Forces in eV/Ang:
  0 Cu    0.01035   -0.00208    0.04021
  1 Cu    0.00500   -0.00580    0.04341
  2 Cu   -0.01722    0.00015    0.04063
  3 Cu   -0.00671    0.00205    0.04959
  4 Cu    0.03147   -0.00057   -0.03256
  5 Cu    0.00515   -0.03384    0.03030
  6 Cu   -0.00616    0.04163    0.08603
  7 Cu   -0.00509   -0.00316    0.00121
  8 Cu    0.00198   -0.01193   -0.00416
  9 Cu    0.00603   -0.01756   -0.02643
 10 Cu    0.00728   -0.00905   -0.00316
 11 Cu    0.03898   -0.01842   -0.03924
 12 Cu    0.04809   -0.01695   -0.00167
 13 Cu    0.02921   -0.02197   -0.00404
 14 Cu    0.04614   -0.01849   -0.06297
 15 Cu    0.02504   -0.03719   -0.01209
 16 Cu   -0.00143   -0.00055    0.03230
 17 Cu    0.00477    0.01674    0.03134
 18 Cu    0.00182   -0.00296    0.05123
 19 Cu    0.00093    0.00977    0.04606
 20 Cu   -0.00475   -0.00319   -0.00614
 21 Cu    0.01234   -0.01998   -0.01253
 22 Cu    0.00007    0.00442    0.02436
 23 Cu    0.01439    0.00725   -0.02448
 24 Cu    0.00664    0.00337   -0.00599
 25 Cu    0.01506   -0.00203    0.00198
 26 Cu    0.00859   -0.00624    0.00195
 27 Cu    0.02330   -0.00529    0.00776
 28 Cu    0.02023   -0.00832   -0.00140
 29 Cu    0.04226   -0.00105   -0.01297
 30 Cu    0.00853    0.00360    0.05860
 31 Cu    0.00212   -0.01150    0.03657
 32 Cu    0.00847    0.00052   -0.01846
 33 Cu   -0.00835   -0.00299   -0.03725
 34 Cu    0.01760   -0.01411   -0.00725
 35 Cu    0.02581   -0.00418    0.00282
 36 Cu    0.07265   -0.00701    0.03560
 37 Cu    0.02963   -0.01292    0.00551
 38 Cu   -0.00021   -0.00443    0.06297
 39 Cu   -0.00409    0.00796    0.05454
 40 Cu    0.00898   -0.01018   -0.00341
 41 Cu   -0.00085    0.00086   -0.02132
 42 Cu   -0.00746    0.00941    0.00808
 43 Cu    0.00160   -0.00157   -0.01127
 44 Cu   -0.00097   -0.00495    0.00570
 45 Cu    0.01412   -0.02204    0.00943
 46 Cu    0.03493   -0.03156    0.01999
 47 Cu    0.01590   -0.01880    0.00817
 48 H     0.04101   -0.02808    0.00658
 49 H     0.01522   -0.00931    0.05555
 50 H    -0.06300   -0.00754    0.12446
 51 H     0.37064    0.06915   -0.15490
 52 H    -0.56956    0.29388   -0.38749
 53 H    -0.00744   -0.02122    0.01617
 54 H     0.01453    0.01200    0.00818
 55 H     0.03111    0.06202    0.11055
 56 H    -0.13081    0.28865   -0.16784
 57 H    -0.01545    0.00014    0.01792
 58 H    -0.05681   -0.00608   -0.00021
 59 H     0.02198   -0.06551    0.00573
 60 H     0.00391   -0.02789    0.03137
 61 H    -0.01340   -0.01508    0.01608
 62 H    -0.01544   -0.03765   -0.00323
 63 H     0.00693   -0.00428   -0.01913
 64 H    -0.02060    0.04249   -0.01588
 65 O    -0.02260    0.00953   -0.00728
 66 O    -0.21395   -0.28824    0.32608
 67 O     0.00363   -0.03241    0.01172
 68 O     0.04892   -0.03404   -0.04614
 69 O     0.02727    0.00528    0.01038
 70 O    -0.03087   -0.02071    0.01388
 71 O     0.00941    0.02373    0.03436
 72 O     0.04176   -0.08533    0.03885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169905    1.478916   14.191547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455046    3.703045   14.196453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735557    1.482143   14.195561    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011270    3.712848   14.223763    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352044    4.440967   16.290932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037207    2.199491   16.289258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.783213    4.422877   16.343220    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457888    2.192556   16.287269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737244    5.925517   14.205070    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021357    8.151523   14.197795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302141    5.927526   14.200532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588992    8.155008   14.190123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603037    6.669685   16.285679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313843    8.898212   16.288109    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044716    6.675146   16.297000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306680    1.481772   14.188232    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613940    3.715132   14.214198    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.231620    4.438796   16.368432    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602995    2.213712   16.277381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174059    5.925043   14.214391    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453463    8.128268   14.213075    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737604    8.885086   16.273386    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480354    6.629631   16.383401    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172657    8.877234   16.269789    ( 0.0000,  0.0000,  0.0000)
  48 H      0.256425    1.249427   20.032412    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051766    2.111012   19.063938    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858698    2.094281   20.915185    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916781    4.235011   20.052242    ( 0.0000,  0.0000,  0.0000)
  52 H      2.939597    4.841503   17.608626    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599417    3.584459   20.082630    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005139    4.661657   19.019781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504751    1.306334   20.836101    ( 0.0000,  0.0000,  0.0000)
  56 H      4.266902    3.430060   20.333947    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471612    5.922327   20.760111    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785310    6.694430   20.965998    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796274    8.787938   20.032002    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996123    8.936036   19.016174    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633751    7.867977   20.430564    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987605    8.533704   18.961318    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694168    5.671825   20.482008    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609459    7.269849   20.543020    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431514    2.127039   19.976193    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888486    4.229127   19.798810    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098690    8.743108   19.921083    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908236    2.140508   21.218386    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090286    6.799830   21.059016    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816412    8.776126   19.974057    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097362    4.464697   19.983912    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166581    6.493605   20.824648    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:34  -4.83   +inf  -265.990382    3             
iter:   2  23:45:39  -5.35  -3.55  -265.989734    3             
iter:   3  23:46:45  -6.12  -3.69  -265.988872    2             
iter:   4  23:47:50  -5.60  -3.96  -265.988660    3             
iter:   5  23:48:56  -6.51  -4.18  -265.988509    2             
iter:   6  23:50:01  -6.52  -4.41  -265.988504    2             
iter:   7  23:51:06  -6.93  -4.49  -265.988515    2             
iter:   8  23:52:12  -7.56  -4.59  -265.988501    2             

Converged after 8 iterations.

Dipole moment: (25.500624, 23.910555, -1.140108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.087504
Potential:     +459.183097
External:        +0.000000
XC:            -123.756268
Entropy (-ST):   -0.545410
Local:          +10.944879
--------------------------
Free energy:   -266.261206
Extrapolated:  -265.988501

Fermi level: -3.26211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53861    0.23519
  0   295     -3.42702    0.20969
  0   296     -3.38457    0.19321
  0   297     -3.27552    0.13336

  1   294     -3.66287    0.24554
  1   295     -3.55198    0.23695
  1   296     -3.49596    0.22800
  1   297     -3.38356    0.19277



Forces in eV/Ang:
  0 Cu    0.01002   -0.00254    0.04255
  1 Cu    0.00483   -0.00630    0.04593
  2 Cu   -0.01742   -0.00055    0.04285
  3 Cu   -0.00691    0.00127    0.05181
  4 Cu    0.03151   -0.00144   -0.03525
  5 Cu    0.00556   -0.03454    0.02786
  6 Cu   -0.00515    0.04058    0.08224
  7 Cu   -0.00523   -0.00400   -0.00038
  8 Cu    0.00305   -0.01081   -0.00599
  9 Cu    0.01059   -0.01634   -0.02520
 10 Cu    0.00914   -0.00724   -0.00315
 11 Cu    0.03111   -0.01486   -0.02688
 12 Cu    0.03948   -0.01824   -0.00423
 13 Cu    0.02503   -0.01298   -0.00938
 14 Cu    0.07224   -0.03156   -0.08502
 15 Cu    0.02734   -0.03374   -0.01549
 16 Cu   -0.00135    0.00014    0.03492
 17 Cu    0.00500    0.01753    0.03381
 18 Cu    0.00167   -0.00241    0.05365
 19 Cu    0.00107    0.01042    0.04881
 20 Cu   -0.00459   -0.00340   -0.00768
 21 Cu    0.01288   -0.01836   -0.01498
 22 Cu   -0.00047    0.00530    0.02167
 23 Cu    0.01602    0.00335   -0.02460
 24 Cu    0.00643    0.00327   -0.00812
 25 Cu    0.01271   -0.00367   -0.00013
 26 Cu    0.00727   -0.00626   -0.00221
 27 Cu    0.02211   -0.00816    0.00652
 28 Cu    0.01818   -0.00686   -0.00209
 29 Cu    0.03945   -0.00514   -0.01305
 30 Cu    0.00902    0.00288    0.06092
 31 Cu    0.00247   -0.01236    0.03846
 32 Cu    0.00861   -0.00069   -0.02095
 33 Cu   -0.00840   -0.00369   -0.04046
 34 Cu    0.01573   -0.01333   -0.00806
 35 Cu    0.02556   -0.00375    0.00377
 36 Cu    0.06930   -0.00952    0.03662
 37 Cu    0.02823   -0.00967    0.00374
 38 Cu   -0.00014   -0.00386    0.06506
 39 Cu   -0.00449    0.00866    0.05704
 40 Cu    0.00882   -0.00990   -0.00672
 41 Cu   -0.00063    0.00150   -0.02408
 42 Cu   -0.00701    0.01021    0.00522
 43 Cu    0.00293   -0.00287   -0.01227
 44 Cu    0.00135   -0.00567    0.00388
 45 Cu    0.01495   -0.02050    0.00664
 46 Cu    0.03636   -0.02964    0.01984
 47 Cu    0.01759   -0.01828    0.00705
 48 H     0.03119   -0.01497    0.00425
 49 H     0.00214   -0.01018    0.02532
 50 H    -0.03533   -0.00677    0.11270
 51 H     0.20413    0.07470   -0.11241
 52 H    -0.57853    0.29705   -0.36968
 53 H    -0.00468   -0.01072    0.01262
 54 H     0.01253    0.00827    0.02124
 55 H     0.02473    0.04902    0.10381
 56 H    -0.10336    0.24904   -0.13901
 57 H    -0.00943   -0.01187    0.01209
 58 H    -0.04311   -0.00550    0.00077
 59 H     0.01530   -0.06396    0.00557
 60 H     0.00351   -0.02844    0.03191
 61 H    -0.01385   -0.01899    0.01529
 62 H    -0.01477   -0.03556    0.00704
 63 H     0.00618   -0.00394   -0.01883
 64 H     0.00689    0.00383   -0.00253
 65 O     0.00483   -0.00465    0.02244
 66 O    -0.05983   -0.25200    0.24653
 67 O     0.00150   -0.03119   -0.00184
 68 O     0.03220   -0.03812   -0.01806
 69 O     0.00391    0.01955    0.01214
 70 O    -0.01952   -0.02650    0.00987
 71 O    -0.00493    0.01881    0.01420
 72 O     0.01424   -0.04208    0.01695

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170024    1.478678   14.191445    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455186    3.702588   14.195746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735756    1.481933   14.195461    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012560    3.712223   14.222117    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352798    4.440497   16.291002    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037953    2.198909   16.289176    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.781801    4.423750   16.342351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458550    2.192064   16.287218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737630    5.925718   14.204437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021534    8.151510   14.197631    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302527    5.927477   14.200639    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589206    8.154881   14.190134    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603530    6.669599   16.285907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314308    8.897913   16.287941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045493    6.674976   16.296875    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307032    1.481402   14.188068    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614167    3.714829   14.213835    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232308    4.438661   16.367597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603563    2.213265   16.277409    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174064    5.925028   14.213764    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453464    8.128478   14.212711    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738067    8.884740   16.273471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480670    6.629684   16.382208    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172944    8.877196   16.269883    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257231    1.249294   20.032605    ( 0.0000,  0.0000,  0.0000)
  49 H      7.052374    2.110952   19.064508    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858236    2.094213   20.916518    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919992    4.236459   20.051459    ( 0.0000,  0.0000,  0.0000)
  52 H      2.939122    4.839632   17.606403    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599096    3.584284   20.082976    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005996    4.661820   19.020146    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505081    1.307370   20.837133    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264283    3.433318   20.330213    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471392    5.922404   20.760320    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784952    6.694663   20.966104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796218    8.786508   20.032126    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996065    8.935572   19.016718    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633641    7.868031   20.431147    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987278    8.533337   18.961502    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694355    5.672137   20.481677    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609621    7.270815   20.542784    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431236    2.126971   19.976371    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885799    4.228751   19.801603    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098768    8.742919   19.921364    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908241    2.141667   21.216193    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090706    6.800009   21.059244    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815957    8.775800   19.974447    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096960    4.465096   19.984640    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166863    6.493137   20.825459    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:44  -4.51   +inf  -265.995451    3             
iter:   2  23:56:50  -5.35  -3.53  -265.994142    3             
iter:   3  23:57:55  -5.46  -3.59  -265.993682    3             
iter:   4  23:59:00  -5.26  -3.63  -265.992234    3             
iter:   5  00:00:06  -5.89  -3.91  -265.991885    3             
iter:   6  00:01:11  -6.30  -4.12  -265.991827    2             
iter:   7  00:02:17  -6.34  -4.33  -265.991913    2             
iter:   8  00:03:22  -6.94  -4.34  -265.991836    2             
iter:   9  00:04:28  -6.61  -4.47  -265.991796    2             
iter:  10  00:05:33  -7.35  -4.61  -265.991802    2             
iter:  11  00:06:39  -7.60  -4.77  -265.991790    2             

Converged after 11 iterations.

Dipole moment: (25.437486, 23.986562, -1.141671) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.307830
Potential:     +458.583754
External:        +0.000000
XC:            -123.936291
Entropy (-ST):   -0.545384
Local:          +10.941268
--------------------------
Free energy:   -266.264482
Extrapolated:  -265.991790

Fermi level: -3.26437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54108    0.23522
  0   295     -3.42937    0.20972
  0   296     -3.38692    0.19326
  0   297     -3.27791    0.13345

  1   294     -3.66507    0.24553
  1   295     -3.55457    0.23699
  1   296     -3.49819    0.22800
  1   297     -3.38569    0.19271



Forces in eV/Ang:
  0 Cu    0.00992   -0.00238    0.03870
  1 Cu    0.00469   -0.00615    0.04226
  2 Cu   -0.01730   -0.00041    0.03896
  3 Cu   -0.00688    0.00142    0.04798
  4 Cu    0.03183   -0.00226   -0.03876
  5 Cu    0.00583   -0.03394    0.02614
  6 Cu   -0.00410    0.03994    0.07908
  7 Cu   -0.00535   -0.00329   -0.00180
  8 Cu    0.00323   -0.01059   -0.00551
  9 Cu    0.01183   -0.01485   -0.02472
 10 Cu    0.01009   -0.00773   -0.00345
 11 Cu    0.02569   -0.01205   -0.01919
 12 Cu    0.03743   -0.01791   -0.01237
 13 Cu    0.02377   -0.01107   -0.01550
 14 Cu    0.08902   -0.04084   -0.10438
 15 Cu    0.02585   -0.03248   -0.01905
 16 Cu   -0.00144   -0.00008    0.03136
 17 Cu    0.00506    0.01744    0.02981
 18 Cu    0.00165   -0.00262    0.04993
 19 Cu    0.00094    0.01028    0.04482
 20 Cu   -0.00448   -0.00385   -0.00860
 21 Cu    0.01373   -0.01825   -0.01787
 22 Cu   -0.00107    0.00450    0.02011
 23 Cu    0.01581    0.00168   -0.02401
 24 Cu    0.00681    0.00326   -0.00687
 25 Cu    0.01282   -0.00392   -0.00082
 26 Cu    0.00693   -0.00630   -0.00139
 27 Cu    0.02291   -0.00794   -0.00024
 28 Cu    0.01849   -0.00687   -0.00609
 29 Cu    0.03814   -0.00375   -0.01853
 30 Cu    0.00899    0.00301    0.05694
 31 Cu    0.00257   -0.01225    0.03460
 32 Cu    0.00895   -0.00051   -0.02264
 33 Cu   -0.00860   -0.00420   -0.04302
 34 Cu    0.01611   -0.01358   -0.00763
 35 Cu    0.02670   -0.00377    0.00454
 36 Cu    0.06764   -0.01003    0.03451
 37 Cu    0.02871   -0.01020   -0.00146
 38 Cu   -0.00003   -0.00407    0.06121
 39 Cu   -0.00443    0.00858    0.05310
 40 Cu    0.00890   -0.00972   -0.00879
 41 Cu   -0.00052    0.00187   -0.02629
 42 Cu   -0.00670    0.00985    0.00239
 43 Cu    0.00402   -0.00369   -0.01009
 44 Cu    0.00245   -0.00632    0.00520
 45 Cu    0.01558   -0.02077    0.00038
 46 Cu    0.03494   -0.02761    0.01626
 47 Cu    0.01769   -0.01866    0.00142
 48 H     0.01985    0.00059    0.00333
 49 H    -0.01109   -0.01088   -0.00170
 50 H     0.01172   -0.00988    0.09344
 51 H    -0.03919    0.06765   -0.03990
 52 H    -0.58693    0.29971   -0.35320
 53 H     0.00208    0.00256    0.01003
 54 H     0.01007    0.00533    0.03036
 55 H     0.01114    0.01577    0.08733
 56 H    -0.04547    0.11622   -0.03997
 57 H    -0.00404   -0.01905    0.00890
 58 H    -0.02003   -0.00432    0.00382
 59 H     0.00130   -0.06022    0.00636
 60 H     0.00345   -0.02689    0.02832
 61 H    -0.01419   -0.02397    0.01583
 62 H    -0.01387   -0.03363    0.01470
 63 H     0.00541   -0.00657   -0.01546
 64 H     0.03680   -0.03898    0.01405
 65 O     0.03550   -0.02224    0.05206
 66 O     0.13475   -0.09532    0.05836
 67 O     0.00146   -0.02898   -0.01044
 68 O    -0.00381   -0.00797    0.03167
 69 O    -0.02722    0.02315    0.01300
 70 O    -0.00296   -0.03167    0.01315
 71 O    -0.01124    0.00583    0.00431
 72 O    -0.02228    0.00759   -0.00409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170187    1.478386   14.191314    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455430    3.702035   14.194843    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736034    1.481685   14.195347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014031    3.711511   14.220277    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.353611    4.439887   16.291009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038821    2.198335   16.288991    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.780631    4.424518   16.340726    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459398    2.191486   16.287113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738139    5.925910   14.203625    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021764    8.151490   14.197417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302997    5.927392   14.200767    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589472    8.154716   14.190127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604164    6.669466   16.286154    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314893    8.897540   16.287728    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046433    6.674732   16.296687    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307475    1.480924   14.187864    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614472    3.714449   14.213407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.233071    4.438449   16.366527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604283    2.212735   16.277417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174095    5.924992   14.212989    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453489    8.128737   14.212262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738650    8.884309   16.273538    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481045    6.629862   16.380644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173339    8.877140   16.269980    ( 0.0000,  0.0000,  0.0000)
  48 H      0.258163    1.249238   20.032838    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053011    2.110855   19.064896    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857801    2.094235   20.918173    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922484    4.238588   20.050682    ( 0.0000,  0.0000,  0.0000)
  52 H      2.938420    4.837170   17.604076    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598683    3.584145   20.083374    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007066    4.661970   19.020749    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505403    1.308685   20.838470    ( 0.0000,  0.0000,  0.0000)
  56 H      4.261197    3.437615   20.325355    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471191    5.922337   20.760517    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784555    6.694955   20.966259    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796149    8.784689   20.032292    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995982    8.934941   19.017450    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633501    7.868039   20.431866    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986860    8.532878   18.961860    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694600    5.672647   20.481278    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610121    7.271612   20.542634    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431210    2.126754   19.976965    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883994    4.227840   19.804886    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098869    8.742664   19.921598    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908080    2.142986   21.213646    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091001    6.800435   21.059593    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815450    8.775310   19.974904    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096395    4.465539   19.985394    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166936    6.492973   20.826249    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:23  -4.34   +inf  -266.002350    3             
iter:   2  00:09:28  -4.61  -3.23  -265.999334    3             
iter:   3  00:10:33  -5.22  -3.32  -265.994417    3             
iter:   4  00:11:39  -5.06  -3.64  -265.992574    3             
iter:   5  00:12:44  -6.12  -3.96  -265.992457    2             
iter:   6  00:13:50  -5.82  -4.00  -265.992493    2             
iter:   7  00:14:55  -6.21  -4.16  -265.992364    3             
iter:   8  00:16:01  -6.84  -4.33  -265.992337    2             
iter:   9  00:17:06  -7.69  -4.48  -265.992310    2             

Converged after 9 iterations.

Dipole moment: (25.372100, 24.085966, -1.147514) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.910380
Potential:     +458.331854
External:        +0.000000
XC:            -124.098173
Entropy (-ST):   -0.545275
Local:          +10.957027
--------------------------
Free energy:   -266.264947
Extrapolated:  -265.992310

Fermi level: -3.26823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54512    0.23524
  0   295     -3.43318    0.20971
  0   296     -3.39067    0.19321
  0   297     -3.28175    0.13344

  1   294     -3.66890    0.24553
  1   295     -3.55892    0.23705
  1   296     -3.50188    0.22796
  1   297     -3.38952    0.19270



Forces in eV/Ang:
  0 Cu    0.01000   -0.00242    0.04056
  1 Cu    0.00454   -0.00665    0.04389
  2 Cu   -0.01756   -0.00057    0.04076
  3 Cu   -0.00688    0.00097    0.04984
  4 Cu    0.03178   -0.00337   -0.03927
  5 Cu    0.00624   -0.03400    0.02615
  6 Cu   -0.00268    0.03850    0.07708
  7 Cu   -0.00518   -0.00410   -0.00106
  8 Cu    0.00429   -0.00920   -0.00320
  9 Cu    0.01513   -0.01277   -0.02005
 10 Cu    0.01144   -0.00608   -0.00010
 11 Cu    0.01750   -0.00766   -0.00319
 12 Cu    0.02938   -0.01691   -0.00644
 13 Cu    0.02024   -0.00250   -0.01148
 14 Cu    0.11289   -0.05112   -0.11133
 15 Cu    0.02683   -0.02905   -0.01505
 16 Cu   -0.00152    0.00035    0.03310
 17 Cu    0.00498    0.01802    0.03184
 18 Cu    0.00161   -0.00236    0.05175
 19 Cu    0.00106    0.01078    0.04694
 20 Cu   -0.00439   -0.00390   -0.00702
 21 Cu    0.01447   -0.01663   -0.01773
 22 Cu   -0.00154    0.00493    0.02034
 23 Cu    0.01671   -0.00164   -0.01957
 24 Cu    0.00661    0.00197   -0.00460
 25 Cu    0.01086   -0.00542    0.00117
 26 Cu    0.00585   -0.00733   -0.00053
 27 Cu    0.02082   -0.01090    0.00549
 28 Cu    0.01650   -0.00615    0.00100
 29 Cu    0.03517   -0.00767   -0.01148
 30 Cu    0.00915    0.00275    0.05890
 31 Cu    0.00273   -0.01297    0.03616
 32 Cu    0.00907   -0.00169   -0.02204
 33 Cu   -0.00859   -0.00507   -0.04347
 34 Cu    0.01423   -0.01204   -0.00406
 35 Cu    0.02598   -0.00249    0.00962
 36 Cu    0.06225   -0.01124    0.04236
 37 Cu    0.02600   -0.00634    0.00538
 38 Cu    0.00007   -0.00385    0.06299
 39 Cu   -0.00454    0.00898    0.05508
 40 Cu    0.00851   -0.00941   -0.00892
 41 Cu    0.00011    0.00254   -0.02621
 42 Cu   -0.00640    0.01021    0.00238
 43 Cu    0.00504   -0.00477   -0.00611
 44 Cu    0.00449   -0.00772    0.00776
 45 Cu    0.01594   -0.01975    0.00586
 46 Cu    0.03560   -0.02478    0.02291
 47 Cu    0.01861   -0.01907    0.00783
 48 H     0.01361    0.00937    0.00312
 49 H    -0.01293   -0.01111   -0.00198
 50 H     0.05777   -0.01569    0.07659
 51 H    -0.22885    0.06098    0.01940
 52 H    -0.59347    0.30013   -0.34188
 53 H     0.00703    0.01415    0.00767
 54 H     0.00727    0.00474    0.02968
 55 H    -0.00580   -0.02956    0.06650
 56 H     0.03947   -0.08024    0.09685
 57 H    -0.00590   -0.01055    0.01059
 58 H     0.00074   -0.00143    0.00627
 59 H    -0.01290   -0.05889    0.00646
 60 H     0.00399   -0.02557    0.02167
 61 H    -0.01503   -0.02730    0.01529
 62 H    -0.01453   -0.03400    0.01564
 63 H     0.00522   -0.00990   -0.01365
 64 H     0.05215   -0.05930    0.02222
 65 O     0.05063   -0.02851    0.04543
 66 O     0.23226    0.13072   -0.16633
 67 O     0.00071   -0.02584   -0.01465
 68 O    -0.02077    0.01481    0.09180
 69 O    -0.04832    0.01163    0.00644
 70 O     0.01498   -0.04286    0.01481
 71 O    -0.01987   -0.00128   -0.00210
 72 O    -0.03311    0.03395   -0.01922

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170409    1.478045   14.191172    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455822    3.701392   14.193755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736415    1.481412   14.195255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015620    3.710746   14.218376    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354401    4.439129   16.291010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039788    2.197865   16.288734    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.779987    4.425055   16.338167    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460464    2.190849   16.286990    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738796    5.926058   14.202643    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022055    8.151455   14.197171    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303539    5.927251   14.200938    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589785    8.154500   14.190108    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604936    6.669249   16.286487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315590    8.897095   16.287540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047524    6.674365   16.296498    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308001    1.480338   14.187655    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614857    3.713996   14.212963    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.233861    4.438139   16.365273    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605146    2.212154   16.277478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174164    5.924922   14.212089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453561    8.129040   14.211742    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739371    8.883793   16.273646    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481495    6.630209   16.378726    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173866    8.877058   16.270152    ( 0.0000,  0.0000,  0.0000)
  48 H      0.259176    1.249363   20.033118    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053665    2.110709   19.065073    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857911    2.094293   20.920049    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922110    4.241431   20.050513    ( 0.0000,  0.0000,  0.0000)
  52 H      2.937410    4.834009   17.601734    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598223    3.584172   20.083806    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008349    4.662100   19.021618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505528    1.309825   20.839962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.258483    3.440934   20.320735    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470987    5.922196   20.760723    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784331    6.695342   20.966498    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795914    8.782426   20.032512    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995878    8.934118   19.018324    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633318    7.867957   20.432735    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986328    8.532300   18.962426    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694906    5.673335   20.480810    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611181    7.271997   20.542672    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431630    2.126296   19.977969    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884286    4.228771   19.806298    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098991    8.742359   19.921730    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907541    2.144746   21.211350    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090921    6.801021   21.060011    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815083    8.774514   19.975460    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095555    4.465953   19.986109    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166656    6.493438   20.826860    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:33  -4.51   +inf  -265.998224    3             
iter:   2  00:21:38  -4.81  -3.32  -265.995958    3             
iter:   3  00:22:44  -5.65  -3.45  -265.992905    2             
iter:   4  00:23:49  -5.38  -3.89  -265.992634    2             
iter:   5  00:24:55  -6.27  -4.10  -265.992516    3             
iter:   6  00:26:00  -6.49  -4.30  -265.992498    2             
iter:   7  00:27:06  -6.43  -4.48  -265.992507    2             
iter:   8  00:28:11  -7.48  -4.55  -265.992481    2             

Converged after 8 iterations.

Dipole moment: (25.324379, 24.213511, -1.148526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.504341
Potential:     +458.040365
External:        +0.000000
XC:            -124.204604
Entropy (-ST):   -0.545239
Local:          +10.948719
--------------------------
Free energy:   -266.265100
Extrapolated:  -265.992481

Fermi level: -3.26997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54716    0.23528
  0   295     -3.43514    0.20978
  0   296     -3.39235    0.19318
  0   297     -3.28376    0.13361

  1   294     -3.67040    0.24552
  1   295     -3.56114    0.23711
  1   296     -3.50354    0.22795
  1   297     -3.39113    0.19265



Forces in eV/Ang:
  0 Cu    0.01116   -0.00245    0.03828
  1 Cu    0.00485   -0.00510    0.04224
  2 Cu   -0.01721   -0.00048    0.03874
  3 Cu   -0.00557    0.00272    0.04837
  4 Cu    0.03254   -0.00354   -0.04690
  5 Cu    0.00659   -0.03224    0.02337
  6 Cu   -0.00087    0.03773    0.06970
  7 Cu   -0.00456   -0.00240   -0.00499
  8 Cu    0.00408   -0.00817   -0.00085
  9 Cu    0.01169   -0.01037   -0.01849
 10 Cu    0.00918   -0.00679   -0.00083
 11 Cu    0.00957   -0.00515    0.00257
 12 Cu    0.03239   -0.01479   -0.01319
 13 Cu    0.01819   -0.00436   -0.01570
 14 Cu    0.11527   -0.05410   -0.11332
 15 Cu    0.01970   -0.02841   -0.01686
 16 Cu   -0.00279   -0.00030    0.03142
 17 Cu    0.00417    0.01628    0.02952
 18 Cu    0.00287   -0.00248    0.05006
 19 Cu    0.00044    0.00888    0.04436
 20 Cu   -0.00451   -0.00489   -0.00985
 21 Cu    0.01537   -0.01749   -0.02585
 22 Cu   -0.00170    0.00267    0.01630
 23 Cu    0.01121   -0.00258   -0.01848
 24 Cu    0.00649    0.00267   -0.00395
 25 Cu    0.01321   -0.00436   -0.00154
 26 Cu    0.00818   -0.00616    0.00169
 27 Cu    0.02661   -0.00848    0.00097
 28 Cu    0.01992   -0.00671   -0.00063
 29 Cu    0.03020   -0.00355   -0.01470
 30 Cu    0.00766    0.00327    0.05720
 31 Cu    0.00110   -0.01103    0.03535
 32 Cu    0.00896   -0.00007   -0.02424
 33 Cu   -0.00947   -0.00457   -0.04737
 34 Cu    0.01744   -0.01294   -0.00521
 35 Cu    0.03167   -0.00316    0.00917
 36 Cu    0.06415   -0.00951    0.04366
 37 Cu    0.03036   -0.00833    0.00140
 38 Cu    0.00005   -0.00385    0.06202
 39 Cu   -0.00313    0.00734    0.05252
 40 Cu    0.00896   -0.01024   -0.01183
 41 Cu    0.00017    0.00200   -0.03131
 42 Cu   -0.00630    0.00912   -0.00335
 43 Cu    0.00789   -0.00581   -0.00186
 44 Cu    0.00326   -0.00894    0.01130
 45 Cu    0.01208   -0.02076    0.00239
 46 Cu    0.03124   -0.02291    0.02369
 47 Cu    0.01838   -0.02012    0.00443
 48 H     0.01720    0.00273    0.00533
 49 H    -0.00333   -0.01110    0.02693
 50 H     0.06984   -0.01747    0.06850
 51 H    -0.21787    0.05593    0.02292
 52 H    -0.59787    0.29779   -0.33673
 53 H     0.00849    0.01438    0.00757
 54 H     0.00507    0.00673    0.01330
 55 H    -0.01889   -0.06141    0.05032
 56 H     0.10882   -0.22801    0.20084
 57 H    -0.01323    0.01076    0.01793
 58 H     0.00417    0.00053    0.00800
 59 H    -0.01835   -0.05583    0.00661
 60 H     0.00501   -0.02276    0.01289
 61 H    -0.01492   -0.02741    0.01340
 62 H    -0.01582   -0.03660    0.00447
 63 H     0.00472   -0.01083   -0.01050
 64 H     0.03531   -0.03858    0.01562
 65 O     0.04075   -0.01893    0.01288
 66 O     0.13343    0.28653   -0.27751
 67 O     0.00235   -0.02580   -0.00332
 68 O    -0.01927    0.03322    0.12571
 69 O    -0.04547   -0.01351   -0.00141
 70 O     0.01972   -0.04664    0.02131
 71 O    -0.00458   -0.00564    0.01209
 72 O    -0.01169    0.01519   -0.01320

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170689    1.477664   14.191048    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456330    3.700681   14.192472    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736881    1.481104   14.195178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017246    3.709951   14.216465    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355204    4.438236   16.290921    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040835    2.197489   16.288351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.779948    4.425299   16.334545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461681    2.190157   16.286822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739550    5.926149   14.201480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022410    8.151413   14.196895    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304186    5.927062   14.201127    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590177    8.154243   14.190102    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605924    6.668971   16.286858    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316447    8.896569   16.287358    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.048718    6.673915   16.296264    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308656    1.479624   14.187427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615394    3.713458   14.212500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.234707    4.437744   16.363840    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606217    2.211499   16.277551    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174306    5.924805   14.211103    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453667    8.129380   14.211190    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740192    8.883173   16.273759    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481974    6.630759   16.376437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174534    8.876937   16.270364    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260324    1.249607   20.033480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.054456    2.110504   19.065362    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858777    2.094359   20.922119    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918740    4.245003   20.050999    ( 0.0000,  0.0000,  0.0000)
  52 H      2.935998    4.830047   17.599411    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597739    3.584382   20.084277    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009837    4.662234   19.022587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505277    1.310393   20.841474    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256992    3.441375   20.317678    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470686    5.922226   20.761031    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784326    6.695850   20.966851    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795437    8.779691   20.032795    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995766    8.933097   19.019252    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633085    7.867768   20.433746    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985653    8.531548   18.963085    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695271    5.674194   20.480292    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612661    7.272175   20.542841    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432420    2.125682   19.979043    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885737    4.233569   19.804339    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099155    8.741984   19.921883    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906605    2.147218   21.209746    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090459    6.801479   21.060413    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814930    8.773337   19.976208    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094604    4.466278   19.986949    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166242    6.494359   20.827354    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:43  -4.24   +inf  -266.007166    3             
iter:   2  00:32:48  -4.72  -3.24  -266.000541    3             
iter:   3  00:33:54  -5.25  -3.40  -265.997322    3             
iter:   4  00:34:59  -5.44  -3.64  -265.996048    3             
iter:   5  00:36:05  -5.69  -3.98  -265.995906    3             
iter:   6  00:37:10  -6.20  -4.03  -265.995732    3             
iter:   7  00:38:15  -6.01  -4.27  -265.995732    3             
iter:   8  00:39:21  -6.98  -4.32  -265.995674    2             
iter:   9  00:40:26  -6.32  -4.35  -265.995662    2             
iter:  10  00:41:32  -7.71  -4.67  -265.995646    2             

Converged after 10 iterations.

Dipole moment: (25.281060, 24.372437, -1.147197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.547275
Potential:     +458.070168
External:        +0.000000
XC:            -124.170030
Entropy (-ST):   -0.545208
Local:          +10.924096
--------------------------
Free energy:   -266.268250
Extrapolated:  -265.995646

Fermi level: -3.26865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54576    0.23527
  0   295     -3.43392    0.20981
  0   296     -3.39095    0.19315
  0   297     -3.28262    0.13372

  1   294     -3.66847    0.24550
  1   295     -3.56026    0.23716
  1   296     -3.50203    0.22791
  1   297     -3.38975    0.19262



Forces in eV/Ang:
  0 Cu    0.01033   -0.00236    0.03925
  1 Cu    0.00453   -0.00592    0.04247
  2 Cu   -0.01723   -0.00050    0.03976
  3 Cu   -0.00644    0.00196    0.04844
  4 Cu    0.03250   -0.00580   -0.04851
  5 Cu    0.00683   -0.03230    0.02272
  6 Cu    0.00084    0.03599    0.06821
  7 Cu   -0.00498   -0.00327   -0.00465
  8 Cu    0.00596   -0.00745   -0.00149
  9 Cu    0.01390   -0.00908   -0.01616
 10 Cu    0.01104   -0.00634   -0.00084
 11 Cu    0.00589   -0.00256    0.01087
 12 Cu    0.02972   -0.01289   -0.01919
 13 Cu    0.01790   -0.00208   -0.01780
 14 Cu    0.12090   -0.05544   -0.10774
 15 Cu    0.02081   -0.02603   -0.02011
 16 Cu   -0.00179   -0.00003    0.03170
 17 Cu    0.00473    0.01705    0.03059
 18 Cu    0.00185   -0.00249    0.04999
 19 Cu    0.00069    0.00990    0.04519
 20 Cu   -0.00378   -0.00495   -0.00861
 21 Cu    0.01692   -0.01587   -0.02603
 22 Cu   -0.00236    0.00340    0.01605
 23 Cu    0.01283   -0.00360   -0.01535
 24 Cu    0.00648    0.00100   -0.00267
 25 Cu    0.01156   -0.00556   -0.00105
 26 Cu    0.00692   -0.00764    0.00062
 27 Cu    0.02268   -0.01126   -0.00765
 28 Cu    0.01753   -0.00627   -0.00537
 29 Cu    0.02904   -0.00467   -0.02096
 30 Cu    0.00847    0.00293    0.05817
 31 Cu    0.00228   -0.01188    0.03538
 32 Cu    0.01020   -0.00173   -0.02494
 33 Cu   -0.00920   -0.00653   -0.04948
 34 Cu    0.01486   -0.01072   -0.00352
 35 Cu    0.02932   -0.00172    0.01201
 36 Cu    0.06440   -0.00846    0.04375
 37 Cu    0.02641   -0.00609   -0.00506
 38 Cu    0.00007   -0.00404    0.06168
 39 Cu   -0.00396    0.00816    0.05313
 40 Cu    0.00847   -0.00910   -0.01320
 41 Cu    0.00052    0.00350   -0.03175
 42 Cu   -0.00614    0.00974   -0.00543
 43 Cu    0.00827   -0.00641    0.00027
 44 Cu    0.00615   -0.00992    0.01080
 45 Cu    0.01438   -0.01936   -0.00409
 46 Cu    0.03289   -0.02522    0.02055
 47 Cu    0.01880   -0.02052   -0.00260
 48 H     0.02610   -0.01360    0.00867
 49 H     0.00566   -0.01043    0.05712
 50 H     0.03620   -0.01162    0.07061
 51 H    -0.02066    0.05692   -0.02977
 52 H    -0.59608    0.29211   -0.33675
 53 H     0.00627    0.00523    0.00903
 54 H     0.00309    0.00787   -0.00265
 55 H    -0.01761   -0.05434    0.04859
 56 H     0.10097   -0.18161    0.17688
 57 H    -0.01953    0.02663    0.02447
 58 H    -0.01394   -0.00073    0.00769
 59 H    -0.01033   -0.05036    0.00755
 60 H     0.00635   -0.01973    0.00848
 61 H    -0.01406   -0.02500    0.01077
 62 H    -0.01658   -0.03895   -0.00814
 63 H     0.00148   -0.01309   -0.00899
 64 H    -0.00215    0.00650   -0.00054
 65 O     0.01716    0.00138   -0.01666
 66 O    -0.07549    0.20751   -0.18073
 67 O     0.00391   -0.02941    0.01569
 68 O     0.00065    0.02743    0.10990
 69 O    -0.02092   -0.03075   -0.00436
 70 O     0.00948   -0.04047    0.02855
 71 O     0.01626   -0.00537    0.03086
 72 O     0.03498   -0.03125    0.01155

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171060    1.477245   14.190935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457003    3.699906   14.190976    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737472    1.480763   14.195121    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018862    3.709156   14.214644    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355977    4.437211   16.290634    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041969    2.197261   16.287787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.780713    4.425172   16.329684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463087    2.189441   16.286551    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740438    5.926162   14.200132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022842    8.151347   14.196599    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304931    5.926801   14.201343    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590643    8.153918   14.190094    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607108    6.668584   16.287148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317458    8.895957   16.287115    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050011    6.673356   16.295874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309424    1.478789   14.187204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616075    3.712842   14.212056    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235624    4.437265   16.362193    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607475    2.210791   16.277545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174537    5.924626   14.210044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453851    8.129753   14.210593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741159    8.882451   16.273785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482512    6.631511   16.373657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175372    8.876764   16.270524    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261766    1.249758   20.033992    ( 0.0000,  0.0000,  0.0000)
  49 H      7.055540    2.110231   19.066222    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860073    2.094510   20.924511    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914648    4.249478   20.051435    ( 0.0000,  0.0000,  0.0000)
  52 H      2.934168    4.825000   17.597122    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597204    3.584677   20.084817    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011538    4.662390   19.023448    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504595    1.310373   20.843038    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256832    3.439011   20.316209    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470172    5.922688   20.761564    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784314    6.696480   20.967339    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794789    8.776444   20.033170    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995669    8.931856   19.020183    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632801    7.867477   20.434888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984791    8.530538   18.963670    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695662    5.675220   20.479721    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614119    7.272745   20.542939    ( 0.0000,  0.0000,  0.0000)
  65 O      7.433313    2.125164   19.979787    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885611    4.241811   19.799762    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099395    8.741456   19.922329    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905476    2.150474   21.208734    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089877    6.801536   21.060755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814895    8.771797   19.977300    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093834    4.466497   19.988208    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166338    6.495146   20.828070    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:57  -3.99   +inf  -266.025733    4             
iter:   2  00:46:03  -4.24  -3.03  -266.012804    3             
iter:   3  00:47:08  -4.87  -3.16  -266.002723    3             
iter:   4  00:48:14  -5.07  -3.48  -265.999688    3             
iter:   5  00:49:19  -5.34  -3.76  -265.998968    3             
iter:   6  00:50:24  -5.76  -3.82  -265.998527    3             
iter:   7  00:51:30  -5.71  -4.11  -265.998447    3             
iter:   8  00:52:35  -6.84  -4.04  -265.998345    2             
iter:   9  00:53:41  -6.22  -4.18  -265.998346    2             
iter:  10  00:54:46  -7.31  -4.56  -265.998321    2             
iter:  11  00:55:52  -6.81  -4.72  -265.998347    2             
iter:  12  00:56:57  -8.36  -4.78  -265.998346    2             

Converged after 12 iterations.

Dipole moment: (25.231332, 24.561887, -1.141987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.173365
Potential:     +458.537893
External:        +0.000000
XC:            -124.011814
Entropy (-ST):   -0.545162
Local:          +10.921521
--------------------------
Free energy:   -266.270927
Extrapolated:  -265.998346

Fermi level: -3.26458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54203    0.23532
  0   295     -3.42999    0.20986
  0   296     -3.38656    0.19301
  0   297     -3.27862    0.13376

  1   294     -3.66354    0.24546
  1   295     -3.55694    0.23725
  1   296     -3.49769    0.22785
  1   297     -3.38563    0.19259



Forces in eV/Ang:
  0 Cu    0.00993   -0.00236    0.03695
  1 Cu    0.00432   -0.00593    0.04055
  2 Cu   -0.01708   -0.00058    0.03741
  3 Cu   -0.00660    0.00183    0.04642
  4 Cu    0.03365   -0.00664   -0.05038
  5 Cu    0.00739   -0.03183    0.02226
  6 Cu    0.00201    0.03505    0.06702
  7 Cu   -0.00495   -0.00279   -0.00421
  8 Cu    0.00694   -0.00695    0.00108
  9 Cu    0.01435   -0.00765   -0.01292
 10 Cu    0.01260   -0.00597    0.00078
 11 Cu    0.00399   -0.00183    0.01477
 12 Cu    0.03085   -0.01106   -0.01766
 13 Cu    0.01961   -0.00469   -0.01618
 14 Cu    0.11296   -0.05211   -0.08578
 15 Cu    0.01916   -0.02423   -0.01840
 16 Cu   -0.00167   -0.00009    0.02979
 17 Cu    0.00508    0.01727    0.02825
 18 Cu    0.00142   -0.00250    0.04839
 19 Cu    0.00050    0.01011    0.04318
 20 Cu   -0.00342   -0.00563   -0.00743
 21 Cu    0.01797   -0.01609   -0.02690
 22 Cu   -0.00288    0.00253    0.01578
 23 Cu    0.01243   -0.00394   -0.01292
 24 Cu    0.00682   -0.00019    0.00067
 25 Cu    0.01088   -0.00659   -0.00019
 26 Cu    0.00694   -0.00801    0.00335
 27 Cu    0.01975   -0.01085   -0.00519
 28 Cu    0.01731   -0.00567    0.00055
 29 Cu    0.02890   -0.00326   -0.01773
 30 Cu    0.00869    0.00287    0.05600
 31 Cu    0.00259   -0.01203    0.03304
 32 Cu    0.01098   -0.00218   -0.02481
 33 Cu   -0.00923   -0.00731   -0.05100
 34 Cu    0.01391   -0.00872   -0.00011
 35 Cu    0.02848   -0.00153    0.01493
 36 Cu    0.06943   -0.00820    0.05133
 37 Cu    0.02441   -0.00663   -0.00247
 38 Cu    0.00036   -0.00404    0.05969
 39 Cu   -0.00417    0.00830    0.05117
 40 Cu    0.00888   -0.00893   -0.01425
 41 Cu    0.00053    0.00375   -0.03252
 42 Cu   -0.00533    0.00964   -0.00726
 43 Cu    0.00988   -0.00704    0.00338
 44 Cu    0.00798   -0.01143    0.01278
 45 Cu    0.01652   -0.01742   -0.00146
 46 Cu    0.03383   -0.02795    0.02416
 47 Cu    0.01765   -0.01975    0.00153
 48 H     0.02884   -0.02281    0.00815
 49 H     0.00099   -0.01107    0.04934
 50 H    -0.01929   -0.00178    0.07658
 51 H     0.16097    0.06592   -0.08746
 52 H    -0.58900    0.28387   -0.34574
 53 H     0.00302   -0.00308    0.00825
 54 H     0.00109    0.00503    0.00302
 55 H     0.00246   -0.00485    0.06370
 56 H     0.01083    0.06816    0.01820
 57 H    -0.01621    0.01516    0.01977
 58 H    -0.03922   -0.00517    0.00407
 59 H     0.00518   -0.04456    0.00750
 60 H     0.00647   -0.02044    0.01509
 61 H    -0.01342   -0.02373    0.00728
 62 H    -0.01505   -0.03682   -0.00557
 63 H    -0.00332   -0.01689   -0.01218
 64 H    -0.02101    0.02723   -0.00914
 65 O     0.01217    0.01170   -0.00814
 66 O    -0.14657   -0.10903    0.06577
 67 O     0.00156   -0.03612    0.01191
 68 O     0.02640   -0.02983    0.06429
 69 O    -0.00062   -0.01098    0.00195
 70 O    -0.00344   -0.03478    0.01792
 71 O     0.01843    0.00574    0.01648
 72 O     0.06181   -0.04630    0.02111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171549    1.476788   14.190881    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457875    3.699085   14.189269    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738236    1.480391   14.195119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020429    3.708375   14.212987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.356727    4.436064   16.290134    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043230    2.197173   16.287037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.782297    4.424655   16.323653    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464682    2.188736   16.286182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741477    5.926075   14.198595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023367    8.151239   14.196334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305775    5.926438   14.201607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591195    8.153508   14.190131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608467    6.668079   16.287381    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318640    8.895261   16.286898    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051411    6.672700   16.295342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310307    1.477846   14.187047    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616907    3.712137   14.211689    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236707    4.436697   16.360421    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608914    2.210018   16.277492    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174896    5.924365   14.208952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454155    8.130147   14.209978    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742328    8.881644   16.273752    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483133    6.632451   16.370357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176387    8.876546   16.270689    ( 0.0000,  0.0000,  0.0000)
  48 H      0.263610    1.249639   20.034682    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056900    2.109857   19.067637    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860924    2.094915   20.927466    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912886    4.255217   20.050704    ( 0.0000,  0.0000,  0.0000)
  52 H      2.932008    4.818460   17.594743    ( 0.0000,  0.0000,  0.0000)
  53 H      0.596569    3.584921   20.085427    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013450    4.662525   19.024282    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503753    1.310507   20.844993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256676    3.437615   20.313951    ( 0.0000,  0.0000,  0.0000)
  57 H      0.469453    5.923464   20.762296    ( 0.0000,  0.0000,  0.0000)
  58 H      6.783841    6.697169   20.967931    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794213    8.772653   20.033659    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995596    8.930302   19.021239    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632463    7.867073   20.436125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983727    8.529233   18.964208    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696009    5.676377   20.479022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615241    7.274127   20.542811    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434242    2.124927   19.980291    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882410    4.248578   19.796387    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099686    8.740607   19.923054    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904566    2.153687   21.207617    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089484    6.801448   21.061136    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814784    8.769928   19.978630    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093344    4.466776   19.989717    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167498    6.495482   20.829220    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:41  -3.99   +inf  -266.027875    4             
iter:   2  00:59:47  -4.14  -2.99  -266.014690    3             
iter:   3  01:00:52  -4.84  -3.13  -266.001556    3             
iter:   4  01:01:58  -5.26  -3.50  -265.999520    3             
iter:   5  01:03:03  -5.41  -3.84  -265.999199    3             
iter:   6  01:04:09  -6.14  -3.83  -265.998953    3             
iter:   7  01:05:14  -5.65  -4.03  -265.998749    3             
iter:   8  01:06:19  -7.24  -4.12  -265.998713    2             
iter:   9  01:07:25  -6.27  -4.22  -265.998760    3             
iter:  10  01:08:30  -7.25  -4.60  -265.998720    2             
iter:  11  01:09:36  -7.61  -4.80  -265.998722    2             

Converged after 11 iterations.

Dipole moment: (25.159350, 24.790339, -1.136452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.434697
Potential:     +458.722421
External:        +0.000000
XC:            -123.937297
Entropy (-ST):   -0.545123
Local:          +10.923413
--------------------------
Free energy:   -266.271283
Extrapolated:  -265.998722

Fermi level: -3.26010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53773    0.23535
  0   295     -3.42556    0.20988
  0   296     -3.38193    0.19294
  0   297     -3.27433    0.13388

  1   294     -3.65784    0.24540
  1   295     -3.55311    0.23733
  1   296     -3.49295    0.22780
  1   297     -3.38106    0.19256



Forces in eV/Ang:
  0 Cu    0.01040   -0.00245    0.03864
  1 Cu    0.00438   -0.00641    0.04192
  2 Cu   -0.01733   -0.00074    0.03937
  3 Cu   -0.00644    0.00159    0.04801
  4 Cu    0.03465   -0.00864   -0.05589
  5 Cu    0.00795   -0.03135    0.01961
  6 Cu    0.00394    0.03338    0.06229
  7 Cu   -0.00475   -0.00312   -0.00707
  8 Cu    0.00886   -0.00503   -0.00060
  9 Cu    0.01131   -0.00573   -0.00954
 10 Cu    0.01146   -0.00535   -0.00191
 11 Cu    0.00219   -0.00139    0.01437
 12 Cu    0.03357   -0.00878   -0.01848
 13 Cu    0.01861   -0.00698   -0.01560
 14 Cu    0.09158   -0.04150   -0.05111
 15 Cu    0.01703   -0.01997   -0.01845
 16 Cu   -0.00173    0.00012    0.03114
 17 Cu    0.00466    0.01754    0.03010
 18 Cu    0.00164   -0.00233    0.04949
 19 Cu    0.00069    0.01052    0.04459
 20 Cu   -0.00291   -0.00604   -0.00929
 21 Cu    0.01996   -0.01539   -0.03190
 22 Cu   -0.00335    0.00210    0.01291
 23 Cu    0.00909   -0.00301   -0.01081
 24 Cu    0.00606   -0.00149   -0.00129
 25 Cu    0.01097   -0.00721   -0.00393
 26 Cu    0.00763   -0.00871    0.00048
 27 Cu    0.01942   -0.01391   -0.00856
 28 Cu    0.01533   -0.00383   -0.00020
 29 Cu    0.02419   -0.00400   -0.01858
 30 Cu    0.00845    0.00252    0.05770
 31 Cu    0.00234   -0.01237    0.03458
 32 Cu    0.01184   -0.00305   -0.02738
 33 Cu   -0.00973   -0.00868   -0.05504
 34 Cu    0.01280   -0.00542   -0.00222
 35 Cu    0.02899   -0.00016    0.01461
 36 Cu    0.07745   -0.00622    0.05816
 37 Cu    0.02325   -0.00365   -0.00444
 38 Cu    0.00017   -0.00385    0.06113
 39 Cu   -0.00399    0.00858    0.05273
 40 Cu    0.00874   -0.00842   -0.01758
 41 Cu    0.00103    0.00499   -0.03658
 42 Cu   -0.00535    0.01013   -0.01279
 43 Cu    0.01169   -0.00853    0.00531
 44 Cu    0.00937   -0.01333    0.01092
 45 Cu    0.01560   -0.01391   -0.00284
 46 Cu    0.03491   -0.03573    0.02776
 47 Cu    0.01861   -0.01864   -0.00038
 48 H     0.02246   -0.01402    0.00713
 49 H    -0.01585   -0.01227    0.00962
 50 H    -0.04384    0.00389    0.07637
 51 H     0.12926    0.06660   -0.07771
 52 H    -0.57819    0.27049   -0.36756
 53 H     0.00532   -0.00192    0.00830
 54 H     0.00175   -0.00005    0.02160
 55 H     0.02175    0.04131    0.07785
 56 H    -0.07530    0.26149   -0.10011
 57 H    -0.00414   -0.01771    0.00882
 58 H    -0.04552   -0.00996    0.00276
 59 H     0.01335   -0.04214    0.00933
 60 H     0.00551   -0.02325    0.02828
 61 H    -0.01405   -0.02788    0.00853
 62 H    -0.01261   -0.03240    0.01215
 63 H     0.00112   -0.01287   -0.00950
 64 H     0.00545   -0.00658    0.00569
 65 O     0.03332    0.00091    0.03726
 66 O    -0.00007   -0.33332    0.19528
 67 O     0.00061   -0.03755   -0.00512
 68 O     0.01552   -0.06703    0.03049
 69 O    -0.00698    0.02806    0.01561
 70 O    -0.00777   -0.02860    0.00506
 71 O     0.01197    0.00895   -0.00696
 72 O     0.02537   -0.01516   -0.00029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172197    1.476330   14.190857    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458899    3.698252   14.187385    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739162    1.480000   14.195127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021905    3.707617   14.211489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.357499    4.434835   16.289376    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044604    2.197198   16.286091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.784377    4.423909   16.316924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466432    2.188131   16.285696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742611    5.925899   14.196882    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023977    8.151068   14.196062    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306723    5.925957   14.201850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591848    8.152993   14.190162    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610001    6.667393   16.287482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319963    8.894517   16.286691    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.052831    6.671933   16.294618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311290    1.476852   14.186925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617910    3.711367   14.211404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.238130    4.436076   16.358655    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610524    2.209240   16.277350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175425    5.923991   14.207861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454612    8.130530   14.209309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743691    8.880813   16.273628    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483867    6.633431   16.366577    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177607    8.876298   16.270821    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265781    1.249386   20.035553    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058238    2.109337   19.068927    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860820    2.095682   20.931127    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913116    4.262380   20.048761    ( 0.0000,  0.0000,  0.0000)
  52 H      2.929620    4.810063   17.591787    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595889    3.585124   20.086117    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015587    4.662548   19.025442    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503120    1.311677   20.847729    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254871    3.440959   20.308675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468730    5.923949   20.763053    ( 0.0000,  0.0000,  0.0000)
  58 H      6.782720    6.697818   20.968612    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793885    8.768273   20.034313    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995542    8.928311   19.022693    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632043    7.866445   20.437487    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982483    8.527656   18.965026    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696400    5.677744   20.478219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616514    7.275732   20.542729    ( 0.0000,  0.0000,  0.0000)
  65 O      7.435617    2.124779   19.981406    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878689    4.249325   19.796837    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100018    8.739344   19.923755    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903690    2.156150   21.205726    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089150    6.801938   21.061824    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814512    8.767823   19.979993    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093070    4.467178   19.991048    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169124    6.495879   20.830443    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:11:55  -4.16   +inf  -266.006366    3             
iter:   2  01:13:00  -5.30  -3.38  -266.003366    3             
iter:   3  01:14:06  -5.39  -3.57  -266.002645    3             
iter:   4  01:15:11  -5.69  -3.70  -266.002316    3             
iter:   5  01:16:17  -5.79  -3.78  -266.002039    3             
iter:   6  01:17:22  -6.06  -4.05  -266.001977    2             
iter:   7  01:18:28  -5.97  -4.18  -266.002038    2             
iter:   8  01:19:33  -7.09  -4.25  -266.001957    2             
iter:   9  01:20:39  -6.46  -4.35  -266.001898    2             
iter:  10  01:21:44  -7.92  -4.71  -266.001898    2             

Converged after 10 iterations.

Dipole moment: (25.074386, 25.056053, -1.137082) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -611.049935
Potential:     +458.433279
External:        +0.000000
XC:            -124.052280
Entropy (-ST):   -0.544997
Local:          +10.939537
--------------------------
Free energy:   -266.274397
Extrapolated:  -266.001898

Fermi level: -3.26047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53852    0.23540
  0   295     -3.42583    0.20984
  0   296     -3.38207    0.19284
  0   297     -3.27460    0.13381

  1   294     -3.65740    0.24537
  1   295     -3.55438    0.23744
  1   296     -3.49308    0.22775
  1   297     -3.38140    0.19254



Forces in eV/Ang:
  0 Cu    0.01019   -0.00217    0.03840
  1 Cu    0.00415   -0.00628    0.04184
  2 Cu   -0.01731   -0.00059    0.03920
  3 Cu   -0.00644    0.00165    0.04777
  4 Cu    0.03635   -0.01083   -0.06016
  5 Cu    0.00857   -0.03072    0.01894
  6 Cu    0.00572    0.03232    0.06065
  7 Cu   -0.00433   -0.00305   -0.00700
  8 Cu    0.00935   -0.00492    0.00003
  9 Cu    0.00713   -0.00527   -0.00692
 10 Cu    0.01143   -0.00672   -0.00258
 11 Cu    0.00468   -0.00280    0.01083
 12 Cu    0.03723   -0.00632   -0.01606
 13 Cu    0.02029   -0.01296   -0.01370
 14 Cu    0.07171   -0.02800   -0.01521
 15 Cu    0.01586   -0.01978   -0.01867
 16 Cu   -0.00177    0.00013    0.03118
 17 Cu    0.00473    0.01753    0.03005
 18 Cu    0.00142   -0.00242    0.04913
 19 Cu    0.00064    0.01043    0.04447
 20 Cu   -0.00226   -0.00679   -0.00792
 21 Cu    0.02248   -0.01520   -0.03499
 22 Cu   -0.00393    0.00126    0.01216
 23 Cu    0.00751    0.00030   -0.00890
 24 Cu    0.00754   -0.00236   -0.00018
 25 Cu    0.01196   -0.00583   -0.00647
 26 Cu    0.00699   -0.00881    0.00117
 27 Cu    0.01710   -0.01447   -0.00995
 28 Cu    0.01361   -0.00255    0.00056
 29 Cu    0.02147   -0.00348   -0.01603
 30 Cu    0.00857    0.00249    0.05790
 31 Cu    0.00256   -0.01241    0.03444
 32 Cu    0.01276   -0.00369   -0.02703
 33 Cu   -0.01061   -0.01010   -0.05784
 34 Cu    0.01242   -0.00393   -0.00147
 35 Cu    0.02865    0.00058    0.01511
 36 Cu    0.08447   -0.00377    0.06624
 37 Cu    0.02074   -0.00319   -0.00319
 38 Cu    0.00041   -0.00386    0.06099
 39 Cu   -0.00405    0.00831    0.05247
 40 Cu    0.00862   -0.00822   -0.01867
 41 Cu    0.00168    0.00589   -0.03865
 42 Cu   -0.00541    0.01063   -0.01762
 43 Cu    0.01136   -0.00870    0.00739
 44 Cu    0.01035   -0.01433    0.01055
 45 Cu    0.01713   -0.01044   -0.00238
 46 Cu    0.03778   -0.04220    0.03435
 47 Cu    0.01786   -0.01716   -0.00062
 48 H     0.01364   -0.00164    0.00647
 49 H    -0.01906   -0.01317    0.00548
 50 H    -0.02645   -0.00371    0.06395
 51 H    -0.02207    0.03843   -0.01851
 52 H    -0.56826    0.25861   -0.38993
 53 H     0.01273    0.00501    0.00663
 54 H    -0.00392    0.00005    0.01736
 55 H     0.02172    0.02557    0.06661
 56 H    -0.06316    0.17502   -0.03232
 57 H    -0.00201   -0.02373    0.00556
 58 H    -0.02722   -0.01013    0.00280
 59 H     0.01146   -0.03707    0.00967
 60 H     0.00604   -0.02259    0.02760
 61 H    -0.01665   -0.03354    0.01030
 62 H    -0.01105   -0.02980    0.01831
 63 H     0.01682   -0.00158   -0.00014
 64 H     0.03760   -0.04380    0.02344
 65 O     0.04614   -0.01618    0.04054
 66 O     0.16209   -0.18988    0.04958
 67 O     0.00170   -0.03145   -0.01574
 68 O     0.00473   -0.05694    0.05705
 69 O    -0.03078    0.02859    0.01452
 70 O    -0.00566   -0.02383    0.00355
 71 O    -0.00341    0.00585   -0.00876
 72 O    -0.03884    0.00647   -0.03650

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173036    1.475877   14.190884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459996    3.697422   14.185337    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740272    1.479558   14.195130    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023321    3.706859   14.210090    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.358367    4.433572   16.288356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046137    2.197231   16.284951    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786581    4.423196   16.310131    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468327    2.187662   16.285059    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743814    5.925698   14.194993    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024714    8.150813   14.195801    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307812    5.925372   14.202007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592599    8.152352   14.190198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611678    6.666484   16.287385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321401    8.893758   16.286508    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054195    6.671056   16.293702    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312376    1.475839   14.186863    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619099    3.710540   14.211229    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.240108    4.435458   16.357083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612270    2.208477   16.277126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176138    5.923486   14.206820    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455271    8.130885   14.208566    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745308    8.880040   16.273402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484801    6.634294   16.362388    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179043    8.876054   16.270903    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268154    1.249249   20.036631    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059474    2.108606   19.069994    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859988    2.096675   20.935431    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912252    4.270631   20.046599    ( 0.0000,  0.0000,  0.0000)
  52 H      2.927245    4.799119   17.587593    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595361    3.585433   20.086865    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017834    4.662446   19.026893    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502752    1.313690   20.851217    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251387    3.447914   20.301498    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468040    5.923940   20.763784    ( 0.0000,  0.0000,  0.0000)
  58 H      6.781213    6.698393   20.969405    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793821    8.763259   20.035176    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995533    8.925759   19.024625    ( 0.0000,  0.0000,  0.0000)
  61 H      0.631454    7.865394   20.439033    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981049    8.525773   18.966313    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697212    5.679597   20.477487    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618723    7.276722   20.543120    ( 0.0000,  0.0000,  0.0000)
  65 O      7.437838    2.124334   19.983347    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878138    4.246108   19.798467    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100432    8.737688   19.924172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902595    2.157966   21.203490    ( 0.0000,  0.0000,  0.0000)
  69 O      0.088312    6.803120   21.062860    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814103    8.765548   19.981381    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092740    4.467642   19.992113    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169835    6.496824   20.830929    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:13  -4.00   +inf  -266.008224    3             
iter:   2  01:27:18  -5.31  -3.39  -266.005628    3             
iter:   3  01:28:23  -5.01  -3.58  -266.004611    3             
iter:   4  01:29:29  -5.36  -3.60  -266.004121    3             
iter:   5  01:30:34  -5.73  -3.67  -266.003410    3             
iter:   6  01:31:40  -5.68  -4.03  -266.003442    3             
iter:   7  01:32:45  -6.22  -4.18  -266.003419    2             
iter:   8  01:33:51  -6.87  -4.32  -266.003331    2             
iter:   9  01:34:56  -6.32  -4.44  -266.003253    2             
iter:  10  01:36:02  -7.35  -4.57  -266.003249    2             
iter:  11  01:37:07  -7.17  -4.61  -266.003234    2             
iter:  12  01:38:12  -7.89  -4.77  -266.003236    2             

Converged after 12 iterations.

Dipole moment: (25.014058, 25.347903, -1.140336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.036097
Potential:     +457.673060
External:        +0.000000
XC:            -124.303332
Entropy (-ST):   -0.544787
Local:          +10.935526
--------------------------
Free energy:   -266.275630
Extrapolated:  -266.003236

Fermi level: -3.26305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54139    0.23544
  0   295     -3.42820    0.20977
  0   296     -3.38440    0.19273
  0   297     -3.27702    0.13372

  1   294     -3.65926    0.24533
  1   295     -3.55793    0.23755
  1   296     -3.49542    0.22771
  1   297     -3.38390    0.19251



Forces in eV/Ang:
  0 Cu    0.01014   -0.00228    0.03832
  1 Cu    0.00379   -0.00608    0.04175
  2 Cu   -0.01705   -0.00072    0.03917
  3 Cu   -0.00625    0.00179    0.04773
  4 Cu    0.03794   -0.01231   -0.06439
  5 Cu    0.00964   -0.02976    0.01742
  6 Cu    0.00728    0.03129    0.05881
  7 Cu   -0.00404   -0.00291   -0.00801
  8 Cu    0.01034   -0.00463   -0.00076
  9 Cu    0.00538   -0.00396   -0.00465
 10 Cu    0.01100   -0.00571   -0.00450
 11 Cu    0.00660   -0.00301    0.00629
 12 Cu    0.04340   -0.00315   -0.01638
 13 Cu    0.02229   -0.01873   -0.01085
 14 Cu    0.05647   -0.02384    0.00529
 15 Cu    0.01498   -0.01808   -0.01637
 16 Cu   -0.00191    0.00041    0.03086
 17 Cu    0.00469    0.01723    0.02974
 18 Cu    0.00129   -0.00226    0.04898
 19 Cu    0.00043    0.01026    0.04414
 20 Cu   -0.00197   -0.00743   -0.00816
 21 Cu    0.02408   -0.01583   -0.03854
 22 Cu   -0.00376   -0.00021    0.01052
 23 Cu    0.00608    0.00145   -0.00701
 24 Cu    0.00765   -0.00392    0.00044
 25 Cu    0.01059   -0.00673   -0.00788
 26 Cu    0.00809   -0.00849    0.00188
 27 Cu    0.01436   -0.01302   -0.01139
 28 Cu    0.01343   -0.00346    0.00252
 29 Cu    0.02410    0.00024   -0.01894
 30 Cu    0.00831    0.00223    0.05816
 31 Cu    0.00267   -0.01212    0.03423
 32 Cu    0.01381   -0.00395   -0.02730
 33 Cu   -0.01084   -0.01119   -0.06092
 34 Cu    0.01174   -0.00101   -0.00229
 35 Cu    0.02778    0.00174    0.01471
 36 Cu    0.09102   -0.00467    0.07017
 37 Cu    0.01887   -0.00320   -0.00187
 38 Cu    0.00064   -0.00366    0.06083
 39 Cu   -0.00387    0.00807    0.05210
 40 Cu    0.00923   -0.00839   -0.02061
 41 Cu    0.00233    0.00670   -0.04178
 42 Cu   -0.00493    0.01040   -0.02265
 43 Cu    0.01292   -0.00895    0.00933
 44 Cu    0.01123   -0.01662    0.01150
 45 Cu    0.01696   -0.00841   -0.00328
 46 Cu    0.03685   -0.04087    0.03160
 47 Cu    0.01718   -0.01808   -0.00122
 48 H     0.01637   -0.00662    0.00832
 49 H    -0.00183   -0.01211    0.05548
 50 H     0.01101   -0.01770    0.04546
 51 H    -0.02185   -0.01147    0.01008
 52 H    -0.56581    0.24799   -0.40099
 53 H     0.01936    0.00083    0.00713
 54 H    -0.01176    0.00530   -0.01242
 55 H     0.00084   -0.04405    0.03280
 56 H     0.04626   -0.15006    0.18963
 57 H    -0.01668    0.01505    0.01842
 58 H    -0.00956   -0.00688    0.00360
 59 H    -0.00017   -0.02847    0.00844
 60 H     0.00850   -0.01657    0.00869
 61 H    -0.01839   -0.03299    0.00925
 62 H    -0.01191   -0.03298   -0.00556
 63 H     0.02119   -0.01052    0.00259
 64 H     0.01498   -0.01320    0.01445
 65 O     0.02622   -0.00387   -0.01905
 66 O     0.01651    0.21915   -0.20302
 67 O     0.00257   -0.02898    0.00843
 68 O     0.00229    0.00642    0.12985
 69 O    -0.02989   -0.02689   -0.00030
 70 O     0.00487   -0.03728    0.01759
 71 O     0.00899    0.00997    0.01867
 72 O    -0.01727   -0.02896   -0.02538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174110    1.475443   14.190946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461118    3.696635   14.183154    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741571    1.479089   14.195079    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024715    3.706096   14.208678    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.359496    4.432367   16.287018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047894    2.197128   16.283658    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.788521    4.422617   16.303822    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470349    2.187405   16.284302    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745047    5.925504   14.192946    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025589    8.150431   14.195564    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309017    5.924654   14.202022    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593483    8.151576   14.190260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613430    6.665369   16.287017    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322951    8.892968   16.286399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055556    6.670167   16.292464    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313552    1.474893   14.186850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620470    3.709685   14.211168    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.242880    4.434828   16.355843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614111    2.207742   16.276845    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177093    5.922831   14.205885    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456178    8.131149   14.207768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747194    8.879390   16.273031    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.485936    6.635040   16.357692    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180696    8.875791   16.270906    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270849    1.249093   20.037998    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061030    2.107643   19.072162    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859347    2.097517   20.940070    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910127    4.278814   20.044819    ( 0.0000,  0.0000,  0.0000)
  52 H      2.924887    4.785037   17.581509    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595234    3.585747   20.087694    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019956    4.662352   19.027889    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502155    1.314770   20.854741    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248907    3.450300   20.298223    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466984    5.924376   20.764852    ( 0.0000,  0.0000,  0.0000)
  58 H      6.779690    6.698939   20.970347    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793758    8.757697   20.036255    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995662    8.922669   19.026624    ( 0.0000,  0.0000,  0.0000)
  61 H      0.630608    7.863843   20.440752    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979366    8.523403   18.967496    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698626    5.681713   20.476880    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621412    7.277784   20.543828    ( 0.0000,  0.0000,  0.0000)
  65 O      7.440533    2.123867   19.984692    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877436    4.249159   19.794638    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100964    8.735590   19.924892    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901169    2.160729   21.202774    ( 0.0000,  0.0000,  0.0000)
  69 O      0.086888    6.803608   21.063911    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813831    8.762707   19.983197    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092716    4.468273   19.993581    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170082    6.497429   20.830883    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:57  -4.00   +inf  -266.017119    3             
iter:   2  01:41:02  -4.65  -3.20  -266.009768    3             
iter:   3  01:42:08  -5.24  -3.36  -266.006692    3             
iter:   4  01:43:13  -5.51  -3.55  -266.005480    3             
iter:   5  01:44:18  -5.54  -3.83  -266.005439    3             
iter:   6  01:45:24  -6.10  -3.91  -266.005313    3             
iter:   7  01:46:29  -5.81  -4.07  -266.005270    3             
iter:   8  01:47:35  -6.93  -4.23  -266.005202    2             
iter:   9  01:48:40  -6.17  -4.29  -266.005188    2             
iter:  10  01:49:46  -7.16  -4.57  -266.005166    2             
iter:  11  01:50:51  -7.48  -4.62  -266.005177    2             

Converged after 11 iterations.

Dipole moment: (24.984124, 25.663688, -1.137438) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.032803
Potential:     +457.721263
External:        +0.000000
XC:            -124.352816
Entropy (-ST):   -0.544539
Local:          +10.931448
--------------------------
Free energy:   -266.277447
Extrapolated:  -266.005177

Fermi level: -3.26055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53931    0.23550
  0   295     -3.42552    0.20971
  0   296     -3.38155    0.19257
  0   297     -3.27441    0.13365

  1   294     -3.65539    0.24527
  1   295     -3.55656    0.23768
  1   296     -3.49263    0.22765
  1   297     -3.38140    0.19251



Forces in eV/Ang:
  0 Cu    0.01008   -0.00214    0.03881
  1 Cu    0.00362   -0.00623    0.04241
  2 Cu   -0.01717   -0.00072    0.03991
  3 Cu   -0.00629    0.00167    0.04828
  4 Cu    0.03985   -0.01433   -0.06856
  5 Cu    0.01036   -0.02932    0.01642
  6 Cu    0.00931    0.03041    0.05717
  7 Cu   -0.00338   -0.00316   -0.00821
  8 Cu    0.01044   -0.00482    0.00007
  9 Cu    0.00248   -0.00400   -0.00020
 10 Cu    0.00920   -0.00543   -0.00466
 11 Cu    0.00885   -0.00387    0.00342
 12 Cu    0.04684   -0.00032   -0.01023
 13 Cu    0.02326   -0.02204   -0.00573
 14 Cu    0.05952   -0.01850    0.01485
 15 Cu    0.01358   -0.01897   -0.01452
 16 Cu   -0.00186    0.00055    0.03167
 17 Cu    0.00469    0.01736    0.03066
 18 Cu    0.00106   -0.00215    0.04968
 19 Cu    0.00045    0.01042    0.04486
 20 Cu   -0.00097   -0.00819   -0.00744
 21 Cu    0.02642   -0.01592   -0.04208
 22 Cu   -0.00361   -0.00115    0.00996
 23 Cu    0.00511    0.00236   -0.00276
 24 Cu    0.00909   -0.00382    0.00030
 25 Cu    0.01058   -0.00581   -0.01008
 26 Cu    0.00833   -0.00722    0.00218
 27 Cu    0.01334   -0.01290   -0.00889
 28 Cu    0.01352   -0.00340    0.00375
 29 Cu    0.02164    0.00004   -0.01425
 30 Cu    0.00844    0.00202    0.05902
 31 Cu    0.00285   -0.01239    0.03466
 32 Cu    0.01514   -0.00487   -0.02635
 33 Cu   -0.01187   -0.01262   -0.06362
 34 Cu    0.01171    0.00041   -0.00222
 35 Cu    0.02726    0.00285    0.01472
 36 Cu    0.09101   -0.00253    0.07813
 37 Cu    0.01749   -0.00226    0.00044
 38 Cu    0.00078   -0.00354    0.06158
 39 Cu   -0.00393    0.00804    0.05293
 40 Cu    0.00938   -0.00859   -0.02142
 41 Cu    0.00305    0.00755   -0.04452
 42 Cu   -0.00495    0.01125   -0.02781
 43 Cu    0.01159   -0.00888    0.01032
 44 Cu    0.01042   -0.01646    0.01101
 45 Cu    0.01587   -0.00709   -0.00061
 46 Cu    0.03792   -0.04030    0.03771
 47 Cu    0.01557   -0.01724    0.00017
 48 H     0.02001   -0.01273    0.00791
 49 H    -0.00742   -0.01319    0.04561
 50 H     0.02569   -0.01857    0.03451
 51 H     0.05549   -0.03070   -0.00356
 52 H    -0.57445    0.23874   -0.38887
 53 H     0.02681    0.00199    0.00785
 54 H    -0.01245    0.00422   -0.00652
 55 H    -0.00291   -0.05249    0.02330
 56 H     0.03378   -0.13912    0.18396
 57 H    -0.02085    0.02062    0.01996
 58 H    -0.01161   -0.00896    0.00178
 59 H    -0.01017   -0.02224    0.00785
 60 H     0.00865   -0.01410    0.00482
 61 H    -0.01868   -0.03035    0.00789
 62 H    -0.01077   -0.03245   -0.00995
 63 H    -0.00616   -0.05383   -0.01955
 64 H    -0.01899    0.02195   -0.00142
 65 O     0.02167    0.00393   -0.00465
 66 O    -0.05183    0.19094   -0.15250
 67 O    -0.00147   -0.03091    0.01036
 68 O    -0.00671    0.00555    0.13415
 69 O    -0.02409   -0.03408   -0.00411
 70 O     0.01696   -0.02465    0.01563
 71 O     0.00237    0.01332   -0.00013
 72 O     0.04788   -0.02399    0.01845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175457    1.475034   14.191079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462157    3.695908   14.180952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743021    1.478604   14.194956    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026142    3.705306   14.207158    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361019    4.431339   16.285487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049924    2.196776   16.282341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790229    4.422342   16.298514    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472457    2.187393   16.283461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746270    5.925353   14.190844    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026656    8.149912   14.195347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310351    5.923817   14.201788    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594520    8.150682   14.190362    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615218    6.664027   16.286399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324618    8.892158   16.286415    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056818    6.669274   16.290964    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314821    1.474088   14.186902    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622025    3.708837   14.211233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.246550    4.434263   16.355238    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616004    2.207083   16.276573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178282    5.922009   14.205105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457347    8.131317   14.206886    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749347    8.878940   16.272570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.487337    6.635654   16.352616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182536    8.875543   16.270857    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274078    1.248692   20.039702    ( 0.0000,  0.0000,  0.0000)
  49 H      7.062775    2.106345   19.075398    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859421    2.098115   20.944831    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908982    4.286300   20.042915    ( 0.0000,  0.0000,  0.0000)
  52 H      2.922377    4.766886   17.573347    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595894    3.586094   20.088647    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021841    4.662255   19.028514    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501184    1.314403   20.858056    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247223    3.447568   20.299559    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465339    5.925503   20.766404    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778035    6.699340   20.971407    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793386    8.751621   20.037580    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995986    8.918952   19.028611    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629424    7.861738   20.442623    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977412    8.520403   18.968403    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699908    5.682716   20.475690    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623594    7.280022   20.544421    ( 0.0000,  0.0000,  0.0000)
  65 O      7.443700    2.123615   19.985804    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874423    4.258729   19.785789    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101515    8.732834   19.926019    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899066    2.164588   21.203955    ( 0.0000,  0.0000,  0.0000)
  69 O      0.084908    6.803009   21.064868    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814123    8.759552   19.985495    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092900    4.469208   19.994910    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171841    6.497727   20.831595    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:12  -3.62   +inf  -266.069004    4             
iter:   2  01:54:17  -3.82  -2.83  -266.041617    3             
iter:   3  01:55:23  -4.52  -2.96  -266.014140    3             
iter:   4  01:56:28  -4.82  -3.32  -266.009095    3             
iter:   5  01:57:34  -5.01  -3.62  -266.007941    3             
iter:   6  01:58:39  -5.59  -3.62  -266.007167    3             
iter:   7  01:59:45  -5.29  -3.86  -266.006936    3             
iter:   8  02:00:50  -6.55  -3.90  -266.006727    2             
iter:   9  02:01:56  -5.86  -4.02  -266.006708    3             
iter:  10  02:03:01  -6.83  -4.37  -266.006654    2             
iter:  11  02:04:07  -6.64  -4.57  -266.006694    2             
iter:  12  02:05:12  -7.83  -4.63  -266.006696    2             

Converged after 12 iterations.

Dipole moment: (24.986136, 25.988239, -1.127494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.456583
Potential:     +458.027090
External:        +0.000000
XC:            -124.224631
Entropy (-ST):   -0.544366
Local:          +10.919610
--------------------------
Free energy:   -266.278879
Extrapolated:  -266.006696

Fermi level: -3.25317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53241    0.23557
  0   295     -3.41810    0.20970
  0   296     -3.37394    0.19247
  0   297     -3.26710    0.13369

  1   294     -3.64592    0.24517
  1   295     -3.55047    0.23783
  1   296     -3.48499    0.22759
  1   297     -3.37400    0.19250



Forces in eV/Ang:
  0 Cu    0.01017   -0.00198    0.03612
  1 Cu    0.00343   -0.00668    0.03966
  2 Cu   -0.01726   -0.00069    0.03730
  3 Cu   -0.00625    0.00118    0.04567
  4 Cu    0.04142   -0.01611   -0.07318
  5 Cu    0.01132   -0.02893    0.01423
  6 Cu    0.01149    0.02909    0.05418
  7 Cu   -0.00251   -0.00374   -0.00956
  8 Cu    0.00962   -0.00582   -0.00032
  9 Cu    0.00261   -0.00318    0.00490
 10 Cu    0.00705   -0.00455   -0.00543
 11 Cu    0.00928   -0.00315    0.00283
 12 Cu    0.04911    0.00147   -0.00653
 13 Cu    0.02244   -0.02254   -0.00154
 14 Cu    0.07553   -0.02549    0.00167
 15 Cu    0.01302   -0.01789   -0.01020
 16 Cu   -0.00185    0.00061    0.02889
 17 Cu    0.00457    0.01765    0.02810
 18 Cu    0.00103   -0.00210    0.04712
 19 Cu    0.00047    0.01091    0.04216
 20 Cu   -0.00019   -0.00839   -0.00817
 21 Cu    0.02789   -0.01602   -0.04627
 22 Cu   -0.00277   -0.00232    0.00851
 23 Cu    0.00502    0.00106    0.00208
 24 Cu    0.00977   -0.00297   -0.00086
 25 Cu    0.00894   -0.00501   -0.01099
 26 Cu    0.00899   -0.00501    0.00204
 27 Cu    0.01324   -0.01067   -0.00716
 28 Cu    0.01477   -0.00392    0.00424
 29 Cu    0.02285    0.00156   -0.01264
 30 Cu    0.00837    0.00179    0.05648
 31 Cu    0.00297   -0.01285    0.03155
 32 Cu    0.01647   -0.00576   -0.02632
 33 Cu   -0.01251   -0.01419   -0.06685
 34 Cu    0.01185    0.00059   -0.00333
 35 Cu    0.02643    0.00395    0.01379
 36 Cu    0.09062   -0.00419    0.08235
 37 Cu    0.01762   -0.00196    0.00236
 38 Cu    0.00075   -0.00356    0.05897
 39 Cu   -0.00390    0.00845    0.05048
 40 Cu    0.00998   -0.00868   -0.02274
 41 Cu    0.00404    0.00869   -0.04804
 42 Cu   -0.00451    0.01190   -0.03309
 43 Cu    0.01029   -0.00785    0.01074
 44 Cu    0.00894   -0.01605    0.01090
 45 Cu    0.01282   -0.00609    0.00092
 46 Cu    0.03499   -0.03229    0.03632
 47 Cu    0.01390   -0.01693    0.00095
 48 H     0.01561   -0.00832    0.00528
 49 H    -0.02982   -0.01425   -0.00989
 50 H    -0.01992   -0.00172    0.03988
 51 H     0.03691   -0.01510   -0.01253
 52 H    -0.59610    0.22992   -0.35066
 53 H     0.03476    0.01070    0.00699
 54 H    -0.01115    0.00138    0.00927
 55 H     0.02072    0.02388    0.04723
 56 H    -0.11072    0.24005   -0.06520
 57 H    -0.00261   -0.03191    0.00206
 58 H    -0.03505   -0.01819   -0.00307
 59 H     0.00243   -0.01777    0.00829
 60 H     0.00848   -0.01643    0.01335
 61 H    -0.01845   -0.03150    0.00915
 62 H    -0.00555   -0.02555    0.01366
 63 H    -0.00875   -0.04713   -0.02375
 64 H     0.00297   -0.02173    0.01104
 65 O     0.03635   -0.00390    0.05734
 66 O     0.16438   -0.28229    0.16655
 67 O    -0.00579   -0.03699   -0.01499
 68 O     0.00159   -0.06880    0.06575
 69 O    -0.01218    0.03287    0.01757
 70 O     0.00592   -0.01789    0.00231
 71 O    -0.01173    0.00979   -0.02124
 72 O     0.01201    0.01205    0.00004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177080    1.474631   14.191280    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463083    3.695296   14.178925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744547    1.478143   14.194715    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027605    3.704526   14.205498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.363044    4.430609   16.283856    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052209    2.196140   16.281145    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.792249    4.422123   16.294088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474619    2.187736   16.282686    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747454    5.925211   14.188866    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027952    8.149279   14.195101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311759    5.922883   14.201213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595745    8.149743   14.190504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617018    6.662526   16.285547    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326443    8.891326   16.286588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057986    6.668451   16.289186    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316185    1.473473   14.186988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623740    3.708040   14.211390    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251163    4.433725   16.355483    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617939    2.206536   16.276383    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179681    5.921046   14.204511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458753    8.131397   14.205897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751668    8.878776   16.272053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488921    6.636402   16.347080    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184507    8.875339   16.270767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277810    1.248139   20.041705    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063870    2.104592   19.077895    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858622    2.099039   20.949979    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908392    4.293525   20.040370    ( 0.0000,  0.0000,  0.0000)
  52 H      2.919111    4.743590   17.563945    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597867    3.586786   20.089715    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023406    4.662081   19.029271    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500683    1.315153   20.862042    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240985    3.453204   20.296939    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463662    5.925440   20.767892    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775306    6.699169   20.972417    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793134    8.745053   20.039226    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996574    8.914346   19.030944    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627827    7.858887   20.444707    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975321    8.516843   18.969845    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700975    5.682612   20.473630    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626000    7.281957   20.545363    ( 0.0000,  0.0000,  0.0000)
  65 O      7.448053    2.123297   19.989000    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876806    4.258038   19.783006    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101935    8.729003   19.926658    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896501    2.166883   21.204657    ( 0.0000,  0.0000,  0.0000)
  69 O      0.082662    6.803611   21.066536    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814662    8.756208   19.987897    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092845    4.470382   19.995256    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173997    6.498939   20.832494    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:56  -3.82   +inf  -266.026267    4             
iter:   2  02:08:02  -4.43  -3.09  -266.018246    3             
iter:   3  02:09:07  -5.10  -3.24  -266.012179    3             
iter:   4  02:10:12  -5.32  -3.46  -266.010576    3             
iter:   5  02:11:18  -5.20  -3.73  -266.010442    3             
iter:   6  02:12:23  -5.86  -3.76  -266.010205    3             
iter:   7  02:13:29  -5.46  -3.91  -266.009913    3             
iter:   8  02:14:34  -6.78  -4.09  -266.009880    2             
iter:   9  02:15:40  -6.02  -4.11  -266.009903    3             
iter:  10  02:16:45  -6.94  -4.48  -266.009845    2             
iter:  11  02:17:50  -7.32  -4.56  -266.009860    2             
iter:  12  02:18:56  -7.71  -4.72  -266.009849    2             

Converged after 12 iterations.

Dipole moment: (25.005305, 26.345992, -1.128318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -610.014996
Potential:     +457.660934
External:        +0.000000
XC:            -124.313495
Entropy (-ST):   -0.544157
Local:          +10.929786
--------------------------
Free energy:   -266.281928
Extrapolated:  -266.009849

Fermi level: -3.25352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53317    0.23562
  0   295     -3.41823    0.20962
  0   296     -3.37426    0.19246
  0   297     -3.26735    0.13363

  1   294     -3.64474    0.24510
  1   295     -3.55206    0.23798
  1   296     -3.48524    0.22757
  1   297     -3.37431    0.19248



Forces in eV/Ang:
  0 Cu    0.01012   -0.00185    0.03822
  1 Cu    0.00324   -0.00658    0.04193
  2 Cu   -0.01735   -0.00076    0.03970
  3 Cu   -0.00629    0.00109    0.04761
  4 Cu    0.04345   -0.01865   -0.08021
  5 Cu    0.01190   -0.02847    0.01080
  6 Cu    0.01458    0.02831    0.05050
  7 Cu   -0.00100   -0.00405   -0.01141
  8 Cu    0.00683   -0.00711   -0.00301
  9 Cu    0.00284   -0.00460    0.00454
 10 Cu    0.00605   -0.00450   -0.00739
 11 Cu    0.01154   -0.00324    0.00193
 12 Cu    0.05054    0.00122   -0.00368
 13 Cu    0.02228   -0.02158    0.00071
 14 Cu    0.10625   -0.03201   -0.03215
 15 Cu    0.01486   -0.02248   -0.00902
 16 Cu   -0.00168    0.00112    0.03100
 17 Cu    0.00437    0.01735    0.03036
 18 Cu    0.00093   -0.00190    0.04864
 19 Cu    0.00080    0.01072    0.04391
 20 Cu    0.00147   -0.00850   -0.00995
 21 Cu    0.03074   -0.01622   -0.05358
 22 Cu   -0.00207   -0.00390    0.00528
 23 Cu    0.00693   -0.00009    0.00311
 24 Cu    0.01214    0.00004   -0.00417
 25 Cu    0.00888   -0.00327   -0.01382
 26 Cu    0.00822   -0.00198   -0.00074
 27 Cu    0.01339   -0.00842   -0.00736
 28 Cu    0.01536   -0.00468    0.00162
 29 Cu    0.02557    0.00288   -0.01072
 30 Cu    0.00845    0.00128    0.05943
 31 Cu    0.00315   -0.01266    0.03384
 32 Cu    0.01784   -0.00636   -0.02623
 33 Cu   -0.01457   -0.01616   -0.07194
 34 Cu    0.01313   -0.00082   -0.00716
 35 Cu    0.02563    0.00417    0.01100
 36 Cu    0.08497   -0.00465    0.08280
 37 Cu    0.01704   -0.00138    0.00397
 38 Cu    0.00062   -0.00321    0.06104
 39 Cu   -0.00408    0.00807    0.05227
 40 Cu    0.00959   -0.00901   -0.02534
 41 Cu    0.00568    0.01005   -0.05384
 42 Cu   -0.00497    0.01270   -0.04151
 43 Cu    0.00599   -0.00648    0.00795
 44 Cu    0.00658   -0.01354    0.00832
 45 Cu    0.01051   -0.00493    0.00096
 46 Cu    0.03263   -0.02154    0.03622
 47 Cu    0.01318   -0.01618   -0.00135
 48 H     0.01692   -0.01301    0.00716
 49 H     0.00268   -0.01176    0.06945
 50 H    -0.05468    0.00128    0.04678
 51 H     0.15208   -0.02317   -0.04692
 52 H    -0.62899    0.22344   -0.30174
 53 H     0.02579   -0.00965    0.00759
 54 H    -0.01902    0.00818   -0.02447
 55 H     0.01480    0.01024    0.04052
 56 H    -0.00966    0.05332    0.04617
 57 H    -0.01484   -0.00081    0.01173
 58 H    -0.03197   -0.01475   -0.00444
 59 H     0.02317   -0.01095    0.00536
 60 H     0.00889   -0.01416    0.00907
 61 H    -0.02132   -0.03320    0.00983
 62 H    -0.00609   -0.02880   -0.00652
 63 H     0.04037    0.02913    0.01002
 64 H     0.00543   -0.02819    0.01324
 65 O    -0.00765   -0.00455   -0.03561
 66 O    -0.07645   -0.03598    0.08340
 67 O     0.00075   -0.02423    0.00575
 68 O     0.05503   -0.07293    0.06770
 69 O    -0.00043   -0.01400    0.00218
 70 O    -0.02488   -0.00998    0.00080
 71 O     0.01416    0.02961    0.01322
 72 O    -0.05852   -0.08051   -0.04299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178896    1.474187   14.191437    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463860    3.694781   14.177129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746091    1.477727   14.194223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029183    3.703781   14.203652    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.365687    4.430261   16.282231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054754    2.195239   16.280203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.796081    4.421614   16.289356    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476904    2.188343   16.282067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748652    5.925020   14.187120    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029614    8.148660   14.194655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313240    5.921927   14.200065    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597146    8.148902   14.190565    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618805    6.660964   16.284392    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328460    8.890449   16.286828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059140    6.667796   16.287131    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317702    1.473049   14.186934    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625574    3.707321   14.211492    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.256520    4.433218   16.356700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.619865    2.206170   16.276372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181119    5.919991   14.203999    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460315    8.131497   14.204649    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754053    8.879035   16.271459    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490590    6.637797   16.341035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186575    8.875244   16.270510    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282291    1.247129   20.044163    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065620    2.102367   19.083279    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855178    2.100480   20.955908    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913847    4.299978   20.035332    ( 0.0000,  0.0000,  0.0000)
  52 H      2.913729    4.713634   17.555047    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601172    3.586934   20.090952    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024077    4.662173   19.028598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500506    1.316552   20.866481    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233794    3.460577   20.294557    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461348    5.925309   20.769797    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771340    6.698366   20.973291    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794003    8.738128   20.041146    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997559    8.908679   19.033577    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625551    7.854962   20.447073    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973025    8.512338   18.970992    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704080    5.684588   20.472004    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628772    7.283134   20.546857    ( 0.0000,  0.0000,  0.0000)
  65 O      7.451973    2.122846   19.990513    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874679    4.256216   19.783674    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102494    8.724326   19.927619    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895857    2.166984   21.204607    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080564    6.803474   21.068381    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814069    8.752842   19.990378    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093710    4.472800   19.995936    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173332    6.496915   20.831616    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:17  -3.71   +inf  -266.025555    3             
iter:   2  02:23:22  -4.47  -3.13  -266.020940    3             
iter:   3  02:24:27  -5.05  -3.18  -266.014960    3             
iter:   4  02:25:33  -4.72  -3.40  -266.011481    3             
iter:   5  02:26:38  -5.56  -3.70  -266.011144    3             
iter:   6  02:27:44  -5.57  -3.78  -266.011398    2             
iter:   7  02:28:49  -5.87  -3.94  -266.010944    2             
iter:   8  02:29:55  -6.47  -4.10  -266.010871    2             
iter:   9  02:31:00  -6.53  -4.14  -266.010805    2             
iter:  10  02:32:06  -7.01  -4.36  -266.010784    2             
iter:  11  02:33:11  -6.87  -4.54  -266.010782    2             
iter:  12  02:34:17  -7.41  -4.67  -266.010788    2             

Converged after 12 iterations.

Dipole moment: (25.012025, 26.707435, -1.127960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.545795
Potential:     +456.580207
External:        +0.000000
XC:            -124.714161
Entropy (-ST):   -0.543736
Local:          +10.940829
--------------------------
Free energy:   -266.282656
Extrapolated:  -266.010788

Fermi level: -3.25326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53326    0.23567
  0   295     -3.41778    0.20956
  0   296     -3.37407    0.19249
  0   297     -3.26695    0.13355

  1   294     -3.64286    0.24502
  1   295     -3.55309    0.23812
  1   296     -3.48489    0.22755
  1   297     -3.37397    0.19245



Forces in eV/Ang:
  0 Cu    0.01023   -0.00170    0.03724
  1 Cu    0.00271   -0.00715    0.04103
  2 Cu   -0.01736   -0.00078    0.03875
  3 Cu   -0.00598    0.00035    0.04677
  4 Cu    0.04462   -0.01979   -0.08281
  5 Cu    0.01321   -0.02823    0.00884
  6 Cu    0.01668    0.02791    0.04856
  7 Cu   -0.00030   -0.00450   -0.01192
  8 Cu    0.00529   -0.00702   -0.00190
  9 Cu    0.00606   -0.00450    0.00719
 10 Cu    0.00469   -0.00313   -0.00571
 11 Cu    0.01262   -0.00323    0.00227
 12 Cu    0.05115   -0.00099   -0.00229
 13 Cu    0.02165   -0.01975    0.00251
 14 Cu    0.11710   -0.03534   -0.05191
 15 Cu    0.01756   -0.02244   -0.00413
 16 Cu   -0.00203    0.00161    0.03013
 17 Cu    0.00410    0.01784    0.02943
 18 Cu    0.00089   -0.00157    0.04814
 19 Cu    0.00074    0.01129    0.04296
 20 Cu    0.00242   -0.00867   -0.01065
 21 Cu    0.03093   -0.01627   -0.05691
 22 Cu   -0.00041   -0.00547    0.00447
 23 Cu    0.00795   -0.00213    0.00501
 24 Cu    0.01102    0.00240   -0.00442
 25 Cu    0.00699   -0.00191   -0.01177
 26 Cu    0.00813   -0.00017   -0.00078
 27 Cu    0.01426   -0.00415   -0.00665
 28 Cu    0.01577   -0.00454    0.00014
 29 Cu    0.02985    0.00624   -0.01163
 30 Cu    0.00827    0.00079    0.05848
 31 Cu    0.00332   -0.01336    0.03221
 32 Cu    0.01962   -0.00723   -0.02484
 33 Cu   -0.01466   -0.01761   -0.07360
 34 Cu    0.01284   -0.00192   -0.00640
 35 Cu    0.02546    0.00465    0.01169
 36 Cu    0.08706   -0.00796    0.08523
 37 Cu    0.01850   -0.00202    0.00360
 38 Cu    0.00094   -0.00286    0.06028
 39 Cu   -0.00382    0.00842    0.05162
 40 Cu    0.01072   -0.00998   -0.02512
 41 Cu    0.00715    0.01012   -0.05602
 42 Cu   -0.00364    0.01353   -0.04481
 43 Cu    0.00433   -0.00527    0.00780
 44 Cu    0.00518   -0.01187    0.00859
 45 Cu    0.00873   -0.00475   -0.00048
 46 Cu    0.02916   -0.00980    0.03050
 47 Cu    0.01190   -0.01378   -0.00202
 48 H    -0.00114    0.00957    0.00087
 49 H    -0.04014   -0.01423   -0.03564
 50 H     0.09617   -0.01966    0.00471
 51 H    -0.16251   -0.02549    0.04614
 52 H    -0.65731    0.20628   -0.26673
 53 H     0.03681    0.01391    0.00370
 54 H    -0.02074    0.00272    0.01304
 55 H    -0.01224   -0.07273    0.00511
 56 H     0.10183   -0.20335    0.20577
 57 H    -0.00780   -0.00803    0.00597
 58 H     0.02033   -0.01009   -0.00021
 59 H    -0.02504   -0.00563    0.00062
 60 H     0.00460   -0.01136    0.00170
 61 H    -0.01850   -0.03054    0.00719
 62 H    -0.00292   -0.02526    0.00074
 63 H    -0.04071   -0.09040   -0.04776
 64 H    -0.01258   -0.03337    0.00543
 65 O     0.06171   -0.02395    0.08225
 66 O     0.14890    0.22890   -0.17820
 67 O    -0.00905   -0.02138    0.00055
 68 O    -0.06682    0.02411    0.16387
 69 O    -0.06815   -0.01793    0.00201
 70 O     0.03606   -0.01896    0.00479
 71 O    -0.01147    0.00596   -0.02750
 72 O     0.05302    0.05600    0.04009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H O O   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180835    1.473710   14.191600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464630    3.694407   14.175778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747556    1.477442   14.193513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030903    3.703115   14.201660    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.368996    4.430255   16.280667    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057511    2.194169   16.279631    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802541    4.420560   16.283148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479439    2.189268   16.281885    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749894    5.924654   14.185793    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031602    8.148192   14.193961    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314692    5.921035   14.198360    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598718    8.148288   14.190528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620593    6.659587   16.282924    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330682    8.889550   16.287047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060493    6.667518   16.284687    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319354    1.472791   14.186754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627496    3.706714   14.211528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.262660    4.432603   16.359015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621831    2.205977   16.276532    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182495    5.918919   14.203545    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461949    8.131706   14.203132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756385    8.879777   16.270684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492165    6.640441   16.334255    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188664    8.875403   16.270010    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286785    1.246683   20.046792    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065803    2.099456   19.086600    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856750    2.101346   20.960428    ( 0.0000,  0.0000,  0.0000)
  51 H      2.909543    4.305364   20.032365    ( 0.0000,  0.0000,  0.0000)
  52 H      2.904540    4.675666   17.548194    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606685    3.587682   20.092173    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023494    4.662347   19.028256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499294    1.314141   20.869417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231405    3.456537   20.300644    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458648    5.924681   20.771925    ( 0.0000,  0.0000,  0.0000)
  58 H      6.768632    6.697000   20.974216    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793581    8.730999   20.043138    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998832    8.901926   19.036221    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622612    7.849872   20.449610    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970654    8.506823   18.972146    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705228    5.682537   20.467775    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630930    7.283097   20.548560    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459185    2.121234   19.996320    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879286    4.267268   19.774346    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102681    8.718721   19.928650    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891010    2.169673   21.208295    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075049    6.802251   21.070422    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815381    8.748736   19.993196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094239    4.475423   19.994840    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175343    6.498261   20.833099    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:36:01  -3.24   +inf  -266.180663    4             
iter:   2  02:37:06  -3.37  -2.61  -266.110152    4             
iter:   3  02:38:12  -4.11  -2.74  -266.032536    3             
iter:   4  02:39:17  -4.42  -3.14  -266.020574    4             
iter:   5  02:40:23  -4.62  -3.40  -266.017029    3             
iter:   6  02:41:28  -5.37  -3.42  -266.015428    3             
iter:   7  02:42:34  -4.85  -3.59  -266.014838    2             
iter:   8  02:43:39  -6.09  -3.69  -266.014217    3             
iter:   9  02:44:45  -5.61  -3.81  -266.014065    3             
iter:  10  02:45:50  -6.77  -4.21  -266.014044    2             
iter:  11  02:46:55  -6.28  -4.27  -266.014041    2             
iter:  12  02:48:01  -6.43  -4.25  -266.014135    2             
iter:  13  02:49:06  -6.95  -4.24  -266.014067    2             
iter:  14  02:50:12  -6.54  -4.61  -266.013986    2             
iter:  15  02:51:17  -7.50  -4.84  -266.014002    2             

Converged after 15 iterations.

Dipole moment: (25.237985, 27.063022, -1.120375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.711765
Potential:     +457.400440
External:        +0.000000
XC:            -124.349822
Entropy (-ST):   -0.543657
Local:          +10.918974
--------------------------
Free energy:   -266.285831
Extrapolated:  -266.014002

Fermi level: -3.24675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52701    0.23570
  0   295     -3.41127    0.20956
  0   296     -3.36760    0.19251
  0   297     -3.26041    0.13353

  1   294     -3.63359    0.24488
  1   295     -3.54788    0.23827
  1   296     -3.47820    0.22752
  1   297     -3.36747    0.19245



Forces in eV/Ang:
  0 Cu    0.01033   -0.00120    0.03903
  1 Cu    0.00270   -0.00745    0.04314
  2 Cu   -0.01761   -0.00050    0.04126
  3 Cu   -0.00621    0.00012    0.04856
  4 Cu    0.04546   -0.02199   -0.08886
  5 Cu    0.01309   -0.02699    0.00388
  6 Cu    0.02079    0.02683    0.04432
  7 Cu    0.00182   -0.00405   -0.01456
  8 Cu    0.00126   -0.00604   -0.00337
  9 Cu    0.00692   -0.00636    0.00253
 10 Cu    0.00564   -0.00277   -0.00415
 11 Cu    0.02005   -0.00670   -0.00082
 12 Cu    0.05500   -0.00063    0.00046
 13 Cu    0.02772   -0.01926    0.00048
 14 Cu    0.09580   -0.02232   -0.02409
 15 Cu    0.01952   -0.02257   -0.00020
 16 Cu   -0.00143    0.00188    0.03154
 17 Cu    0.00389    0.01761    0.03138
 18 Cu    0.00046   -0.00169    0.04931
 19 Cu    0.00129    0.01140    0.04390
 20 Cu    0.00539   -0.00752   -0.01460
 21 Cu    0.03255   -0.01687   -0.06490
 22 Cu    0.00179   -0.00796    0.00014
 23 Cu    0.00940   -0.00052    0.00540
 24 Cu    0.01037    0.00636   -0.00470
 25 Cu    0.00781   -0.00004   -0.00742
 26 Cu    0.00708    0.00166   -0.00291
 27 Cu    0.01678   -0.00145   -0.00108
 28 Cu    0.01664   -0.00542   -0.00107
 29 Cu    0.03411    0.00925   -0.00614
 30 Cu    0.00836    0.00061    0.06180
 31 Cu    0.00348   -0.01326    0.03474
 32 Cu    0.02155   -0.00711   -0.02465
 33 Cu   -0.01629   -0.01975   -0.07704
 34 Cu    0.01382   -0.00385   -0.00673
 35 Cu    0.02507    0.00353    0.01132
 36 Cu    0.09404   -0.00469    0.08989
 37 Cu    0.01764   -0.00347    0.00194
 38 Cu    0.00074   -0.00280    0.06216
 39 Cu   -0.00422    0.00798    0.05284
 40 Cu    0.00992   -0.01034   -0.02782
 41 Cu    0.00905    0.01071   -0.06086
 42 Cu   -0.00415    0.01362   -0.05118
 43 Cu    0.00053   -0.00312    0.00641
 44 Cu    0.00328   -0.00905    0.00702
 45 Cu    0.00837   -0.01010   -0.00030
 46 Cu    0.02616   -0.00099    0.02824
 47 Cu    0.01025   -0.01366   -0.00033
 48 H     0.03714   -0.06041    0.00916
 49 H     0.04930   -0.00543    0.16368
 50 H    -0.13044    0.01090    0.05881
 51 H     0.18681    0.00524   -0.07727
 52 H    -0.66418    0.17720   -0.26074
 53 H     0.02448    0.00039    0.00395
 54 H    -0.02334    0.01447   -0.03723
 55 H     0.01670    0.02524    0.03631
 56 H    -0.01918    0.22387   -0.09365
 57 H    -0.02154    0.01524    0.01249
 58 H    -0.08171   -0.01662   -0.01267
 59 H     0.02142    0.00120   -0.00513
 60 H     0.00632   -0.00787   -0.01040
 61 H    -0.01729   -0.01898    0.00210
 62 H     0.00215   -0.02111    0.00983
 63 H     0.03132    0.04671    0.01313
 64 H    -0.04043    0.00496   -0.00943
 65 O    -0.10029    0.04668   -0.14787
 66 O    -0.07424   -0.30692    0.30293
 67 O    -0.00844   -0.03507   -0.00962
 68 O     0.13523   -0.09699    0.03304
 69 O     0.06936   -0.02441   -0.00510
 70 O    -0.02625   -0.00677    0.00332
 71 O     0.00637    0.00431    0.02190
 72 O    -0.00869   -0.13513   -0.02055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180815    1.473716   14.191586    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464635    3.694419   14.175827    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747547    1.477472   14.193481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031002    3.703100   14.201605    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369161    4.430331   16.280709    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057608    2.194145   16.279686    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802840    4.420585   16.283080    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479504    2.189332   16.282018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749913    5.924633   14.185894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031656    8.148266   14.193908    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314693    5.921071   14.198292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598738    8.148356   14.190486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620615    6.659658   16.282920    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330727    8.889540   16.287028    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060578    6.667628   16.284669    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319386    1.472805   14.186724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627501    3.706723   14.211504    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.262854    4.432624   16.359258    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621825    2.205997   16.276547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182440    5.918943   14.203538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461936    8.131755   14.203067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756365    8.879813   16.270649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492116    6.640748   16.334133    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188649    8.875454   16.269979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287205    1.246053   20.046906    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066400    2.099406   19.088285    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855401    2.101530   20.960680    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911252    4.305466   20.031498    ( 0.0000,  0.0000,  0.0000)
  52 H      2.903688    4.673908   17.548588    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607012    3.587651   20.092170    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023188    4.662500   19.027800    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499407    1.314373   20.869399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231105    3.458785   20.299120    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458424    5.924812   20.772045    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767808    6.696804   20.974092    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793800    8.731013   20.043091    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998917    8.901744   19.036114    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622482    7.849736   20.449592    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970691    8.506640   18.972239    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705583    5.683144   20.467878    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630509    7.283211   20.548452    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458203    2.121723   19.994805    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878271    4.264246   19.777403    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102607    8.718375   19.928546    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892274    2.168905   21.207513    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075780    6.801964   21.070387    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815106    8.748664   19.993244    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094348    4.475462   19.994991    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175225    6.496934   20.832935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:53:02  -4.52   +inf  -266.027153    3             
iter:   2  02:54:07  -4.60  -3.22  -266.023486    3             
iter:   3  02:55:12  -5.25  -3.33  -266.018716    3             
iter:   4  02:56:18  -5.46  -3.72  -266.017680    3             
iter:   5  02:57:23  -5.68  -3.91  -266.017343    3             
iter:   6  02:58:29  -6.59  -3.96  -266.017225    2             
iter:   7  02:59:34  -5.99  -4.25  -266.017358    2             
iter:   8  03:00:39  -7.24  -4.27  -266.017280    2             
iter:   9  03:01:45  -6.85  -4.39  -266.017210    2             
iter:  10  03:02:50  -7.53  -4.76  -266.017201    2             

Converged after 10 iterations.

Dipole moment: (25.184792, 27.077118, -1.121608) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.094509
Potential:     +456.930804
External:        +0.000000
XC:            -124.519991
Entropy (-ST):   -0.543600
Local:          +10.938294
--------------------------
Free energy:   -266.289001
Extrapolated:  -266.017201

Fermi level: -3.24836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52857    0.23570
  0   295     -3.41285    0.20955
  0   296     -3.36932    0.19256
  0   297     -3.26195    0.13348

  1   294     -3.63533    0.24489
  1   295     -3.54945    0.23827
  1   296     -3.47982    0.22752
  1   297     -3.36901    0.19242



Forces in eV/Ang:
  0 Cu    0.01039   -0.00107    0.03696
  1 Cu    0.00272   -0.00719    0.04097
  2 Cu   -0.01768   -0.00041    0.03916
  3 Cu   -0.00616    0.00029    0.04643
  4 Cu    0.04564   -0.02186   -0.08924
  5 Cu    0.01314   -0.02683    0.00380
  6 Cu    0.02073    0.02708    0.04394
  7 Cu    0.00190   -0.00381   -0.01473
  8 Cu    0.00168   -0.00532   -0.00367
  9 Cu    0.00650   -0.00668   -0.00010
 10 Cu    0.00536   -0.00245   -0.00494
 11 Cu    0.01939   -0.00674   -0.00186
 12 Cu    0.05494   -0.00204   -0.00169
 13 Cu    0.02863   -0.02051   -0.00109
 14 Cu    0.08999   -0.01989   -0.02014
 15 Cu    0.01915   -0.02490   -0.00207
 16 Cu   -0.00149    0.00187    0.02948
 17 Cu    0.00376    0.01733    0.02928
 18 Cu    0.00059   -0.00176    0.04725
 19 Cu    0.00137    0.01112    0.04180
 20 Cu    0.00533   -0.00770   -0.01472
 21 Cu    0.03250   -0.01686   -0.06551
 22 Cu    0.00169   -0.00810   -0.00015
 23 Cu    0.00905   -0.00040    0.00376
 24 Cu    0.01052    0.00647   -0.00618
 25 Cu    0.00818    0.00034   -0.00865
 26 Cu    0.00642    0.00151   -0.00397
 27 Cu    0.01755   -0.00159   -0.00371
 28 Cu    0.01648   -0.00381   -0.00246
 29 Cu    0.03295    0.00895   -0.00866
 30 Cu    0.00836    0.00063    0.05975
 31 Cu    0.00340   -0.01301    0.03257
 32 Cu    0.02145   -0.00694   -0.02504
 33 Cu   -0.01633   -0.01960   -0.07732
 34 Cu    0.01376   -0.00408   -0.00790
 35 Cu    0.02603    0.00351    0.01057
 36 Cu    0.09496   -0.00387    0.08927
 37 Cu    0.01730   -0.00409   -0.00097
 38 Cu    0.00066   -0.00285    0.06015
 39 Cu   -0.00418    0.00769    0.05081
 40 Cu    0.00982   -0.01056   -0.02823
 41 Cu    0.00930    0.01037   -0.06116
 42 Cu   -0.00401    0.01362   -0.05163
 43 Cu    0.00063   -0.00368    0.00579
 44 Cu    0.00331   -0.00889    0.00557
 45 Cu    0.00869   -0.00883   -0.00151
 46 Cu    0.02629   -0.00131    0.02578
 47 Cu    0.01008   -0.01203   -0.00259
 48 H     0.00611   -0.01295    0.00278
 49 H    -0.01079   -0.00919    0.02399
 50 H    -0.02724   -0.00306    0.03334
 51 H     0.06724   -0.00541   -0.03314
 52 H    -0.66160    0.17508   -0.26894
 53 H     0.02160   -0.00130    0.00322
 54 H    -0.02344    0.00878   -0.00958
 55 H     0.01611    0.00796    0.03100
 56 H     0.02541    0.07860    0.00646
 57 H    -0.00796   -0.01134    0.00317
 58 H    -0.03509   -0.01433   -0.00774
 59 H     0.00642    0.00043   -0.00436
 60 H     0.00413   -0.00923   -0.00289
 61 H    -0.01673   -0.02358    0.00369
 62 H     0.00024   -0.02307   -0.00080
 63 H     0.00507   -0.00624   -0.00703
 64 H    -0.01372   -0.03216    0.00483
 65 O     0.00407   -0.00280    0.00929
 66 O     0.00232   -0.12250    0.13798
 67 O    -0.00713   -0.02059    0.00571
 68 O     0.03083   -0.06848    0.08267
 69 O     0.00244   -0.00099    0.00387
 70 O    -0.00551   -0.01387   -0.00059
 71 O     0.00605    0.00681   -0.00195
 72 O    -0.00526   -0.03922   -0.00824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180779    1.473737   14.191553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464639    3.694440   14.175897    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747523    1.477540   14.193405    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031199    3.703068   14.201475    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369501    4.430472   16.280771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057822    2.194079   16.279783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803385    4.420667   16.282987    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479633    2.189438   16.282276    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749948    5.924594   14.186082    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031770    8.148419   14.193780    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314700    5.921150   14.198136    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598771    8.148496   14.190385    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620668    6.659806   16.282879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330816    8.889540   16.286972    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060740    6.667855   16.284599    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319451    1.472831   14.186649    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627521    3.706743   14.211445    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.263264    4.432680   16.359752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621807    2.206031   16.276541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182325    5.918987   14.203515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461911    8.131860   14.202915    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756326    8.879906   16.270560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492015    6.641385   16.333848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188615    8.875580   16.269886    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287703    1.245321   20.047065    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066910    2.099255   19.090088    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853863    2.101739   20.960885    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913322    4.305551   20.030241    ( 0.0000,  0.0000,  0.0000)
  52 H      2.901985    4.670194   17.549326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607658    3.587568   20.092154    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022545    4.662749   19.027187    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499633    1.314631   20.869284    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231040    3.461659   20.297180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458122    5.924761   20.772181    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766664    6.696423   20.973895    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794070    8.731032   20.043000    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999067    8.901347   19.035981    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622216    7.849395   20.449574    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970746    8.506233   18.972299    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706002    5.683762   20.467848    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629957    7.282997   20.548399    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457435    2.122137   19.993571    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877098    4.260241   19.781724    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102469    8.717829   19.928522    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893627    2.167664   21.206478    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076483    6.801653   21.070425    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814784    8.748426   19.993299    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094570    4.475569   19.995017    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175024    6.495333   20.832746    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:34  -4.20   +inf  -266.044827    4             
iter:   2  03:05:40  -4.10  -2.99  -266.035374    3             
iter:   3  03:06:45  -4.83  -3.10  -266.019590    3             
iter:   4  03:07:50  -5.24  -3.61  -266.017883    3             
iter:   5  03:08:56  -5.46  -3.85  -266.017511    3             
iter:   6  03:10:01  -6.37  -3.81  -266.017236    2             
iter:   7  03:11:07  -5.71  -4.07  -266.017400    2             
iter:   8  03:12:12  -6.85  -4.14  -266.017274    3             
iter:   9  03:13:17  -6.83  -4.25  -266.017202    2             
iter:  10  03:14:23  -7.02  -4.57  -266.017155    2             
iter:  11  03:15:28  -7.65  -4.70  -266.017147    2             

Converged after 11 iterations.

Dipole moment: (25.134514, 27.100424, -1.124667) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.390779
Potential:     +456.420616
External:        +0.000000
XC:            -124.715540
Entropy (-ST):   -0.543556
Local:          +10.940335
--------------------------
Free energy:   -266.288925
Extrapolated:  -266.017147

Fermi level: -3.25077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53115    0.23572
  0   295     -3.41526    0.20955
  0   296     -3.37179    0.19258
  0   297     -3.26426    0.13342

  1   294     -3.63794    0.24490
  1   295     -3.55191    0.23827
  1   296     -3.48230    0.22753
  1   297     -3.37136    0.19239



Forces in eV/Ang:
  0 Cu    0.01044   -0.00096    0.03608
  1 Cu    0.00266   -0.00730    0.04011
  2 Cu   -0.01772   -0.00033    0.03828
  3 Cu   -0.00614    0.00017    0.04563
  4 Cu    0.04552   -0.02177   -0.08883
  5 Cu    0.01313   -0.02666    0.00363
  6 Cu    0.02092    0.02708    0.04366
  7 Cu    0.00187   -0.00364   -0.01486
  8 Cu    0.00255   -0.00460   -0.00051
  9 Cu    0.00657   -0.00637    0.00223
 10 Cu    0.00544   -0.00234   -0.00173
 11 Cu    0.01859   -0.00659    0.00121
 12 Cu    0.05421   -0.00139   -0.00241
 13 Cu    0.02789   -0.02013   -0.00281
 14 Cu    0.08259   -0.01597   -0.01337
 15 Cu    0.01925   -0.02483   -0.00335
 16 Cu   -0.00150    0.00195    0.02858
 17 Cu    0.00370    0.01740    0.02835
 18 Cu    0.00060   -0.00176    0.04650
 19 Cu    0.00141    0.01121    0.04089
 20 Cu    0.00534   -0.00755   -0.01494
 21 Cu    0.03211   -0.01674   -0.06525
 22 Cu    0.00184   -0.00826   -0.00023
 23 Cu    0.00851   -0.00002    0.00576
 24 Cu    0.00974    0.00588   -0.00339
 25 Cu    0.00834    0.00019   -0.00536
 26 Cu    0.00622    0.00067   -0.00114
 27 Cu    0.01782   -0.00214   -0.00275
 28 Cu    0.01604   -0.00409   -0.00201
 29 Cu    0.03199    0.00831   -0.00794
 30 Cu    0.00833    0.00063    0.05892
 31 Cu    0.00344   -0.01310    0.03164
 32 Cu    0.02149   -0.00681   -0.02528
 33 Cu   -0.01621   -0.01957   -0.07706
 34 Cu    0.01330   -0.00376   -0.00485
 35 Cu    0.02674    0.00370    0.01395
 36 Cu    0.09645   -0.00262    0.08923
 37 Cu    0.01826   -0.00379   -0.00165
 38 Cu    0.00066   -0.00284    0.05930
 39 Cu   -0.00417    0.00773    0.04997
 40 Cu    0.00988   -0.01069   -0.02822
 41 Cu    0.00936    0.01004   -0.06074
 42 Cu   -0.00385    0.01369   -0.05098
 43 Cu    0.00165   -0.00438    0.00907
 44 Cu    0.00381   -0.00906    0.00788
 45 Cu    0.00937   -0.00885   -0.00083
 46 Cu    0.02679   -0.00252    0.02563
 47 Cu    0.01032   -0.01159   -0.00151
 48 H    -0.02339    0.03117   -0.00383
 49 H    -0.06785   -0.01334   -0.10699
 50 H     0.09101   -0.02150    0.00372
 51 H    -0.08634   -0.02164    0.02530
 52 H    -0.65749    0.17022   -0.28035
 53 H     0.01926   -0.00209    0.00179
 54 H    -0.02320    0.00274    0.02131
 55 H     0.01120   -0.02596    0.01870
 56 H     0.08502   -0.12565    0.14775
 57 H     0.00429   -0.03296   -0.00510
 58 H     0.02110   -0.01057   -0.00220
 59 H    -0.01171   -0.00111   -0.00390
 60 H     0.00137   -0.01126    0.00794
 61 H    -0.01653   -0.02951    0.00565
 62 H    -0.00126   -0.02416   -0.00610
 63 H    -0.02485   -0.06768   -0.02993
 64 H     0.01216   -0.06657    0.01821
 65 O     0.10187   -0.04968    0.14563
 66 O     0.08621    0.12274   -0.08509
 67 O    -0.00742   -0.00815    0.00708
 68 O    -0.07317   -0.03170    0.14110
 69 O    -0.07289    0.01691    0.00589
 70 O     0.01840   -0.01942   -0.01387
 71 O     0.00252    0.01478   -0.03677
 72 O     0.00269    0.06358    0.00190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180778    1.473742   14.191557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464638    3.694443   14.175908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747520    1.477549   14.193404    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031221    3.703065   14.201465    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369540    4.430489   16.280774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057846    2.194071   16.279790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803424    4.420689   16.282998    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479649    2.189448   16.282302    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749951    5.924591   14.186108    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031782    8.148436   14.193770    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314701    5.921159   14.198124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598774    8.148510   14.190379    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620676    6.659823   16.282874    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330826    8.889541   16.286965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060756    6.667880   16.284590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319457    1.472835   14.186647    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627527    3.706746   14.211447    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.263317    4.432691   16.359810    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621807    2.206035   16.276535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182314    5.918990   14.203520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461909    8.131872   14.202902    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756323    8.879919   16.270550    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.492005    6.641456   16.333812    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188612    8.875598   16.269876    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287652    1.245401   20.047060    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066756    2.099222   19.089809    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854103    2.101699   20.960802    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913029    4.305509   20.030296    ( 0.0000,  0.0000,  0.0000)
  52 H      2.901795    4.669741   17.549372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607726    3.587555   20.092147    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022469    4.662757   19.027224    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499647    1.314551   20.869229    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231241    3.461301   20.297430    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458133    5.924670   20.772166    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766726    6.696391   20.973891    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794038    8.731029   20.042991    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999075    8.901294   19.036000    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622185    7.849334   20.449579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970746    8.506179   18.972280    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705945    5.683618   20.467763    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629986    7.282842   20.548443    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457712    2.122011   19.993951    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877263    4.260615   19.781467    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102453    8.717812   19.928541    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893402    2.167647   21.206558    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076297    6.801688   21.070445    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814830    8.748374   19.993268    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094586    4.475604   19.994905    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175025    6.495512   20.832764    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:12  -5.66   +inf  -266.018295    3             
iter:   2  03:18:18  -6.30  -4.04  -266.017839    3             
iter:   3  03:19:23  -6.70  -4.19  -266.017728    2             
iter:   4  03:20:29  -7.00  -4.54  -266.017669    2             
iter:   5  03:21:34  -7.08  -4.52  -266.017635    2             
iter:   6  03:22:39  -7.84  -5.04  -266.017620    2             

Converged after 6 iterations.

Dipole moment: (25.147668, 27.101492, -1.125274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.508455
Potential:     +456.537032
External:        +0.000000
XC:            -124.683515
Entropy (-ST):   -0.543546
Local:          +10.909091
--------------------------
Free energy:   -266.289393
Extrapolated:  -266.017620

Fermi level: -3.25105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53132    0.23570
  0   295     -3.41552    0.20954
  0   296     -3.37206    0.19258
  0   297     -3.26453    0.13341

  1   294     -3.63814    0.24490
  1   295     -3.55218    0.23827
  1   296     -3.48255    0.22753
  1   297     -3.37166    0.19240



Forces in eV/Ang:
  0 Cu    0.01038   -0.00115    0.03717
  1 Cu    0.00261   -0.00725    0.04094
  2 Cu   -0.01764   -0.00047    0.03926
  3 Cu   -0.00617    0.00024    0.04657
  4 Cu    0.04548   -0.02166   -0.08863
  5 Cu    0.01314   -0.02665    0.00362
  6 Cu    0.02088    0.02716    0.04370
  7 Cu    0.00186   -0.00368   -0.01482
  8 Cu    0.00251   -0.00448   -0.00109
  9 Cu    0.00684   -0.00614    0.00204
 10 Cu    0.00561   -0.00219   -0.00225
 11 Cu    0.01869   -0.00644    0.00083
 12 Cu    0.05387   -0.00138    0.00023
 13 Cu    0.02823   -0.01939    0.00184
 14 Cu    0.08388   -0.01766   -0.01136
 15 Cu    0.01938   -0.02363   -0.00002
 16 Cu   -0.00145    0.00206    0.02958
 17 Cu    0.00377    0.01729    0.02946
 18 Cu    0.00056   -0.00162    0.04747
 19 Cu    0.00134    0.01114    0.04191
 20 Cu    0.00535   -0.00759   -0.01501
 21 Cu    0.03210   -0.01666   -0.06514
 22 Cu    0.00188   -0.00817   -0.00007
 23 Cu    0.00862   -0.00033    0.00576
 24 Cu    0.00962    0.00585   -0.00385
 25 Cu    0.00816   -0.00009   -0.00572
 26 Cu    0.00622    0.00066   -0.00172
 27 Cu    0.01803   -0.00230   -0.00200
 28 Cu    0.01635   -0.00389   -0.00039
 29 Cu    0.03196    0.00812   -0.00728
 30 Cu    0.00832    0.00053    0.05978
 31 Cu    0.00352   -0.01303    0.03266
 32 Cu    0.02149   -0.00691   -0.02514
 33 Cu   -0.01610   -0.01944   -0.07671
 34 Cu    0.01325   -0.00355   -0.00524
 35 Cu    0.02643    0.00364    0.01321
 36 Cu    0.09592   -0.00324    0.09035
 37 Cu    0.01794   -0.00376    0.00215
 38 Cu    0.00065   -0.00273    0.06027
 39 Cu   -0.00417    0.00770    0.05102
 40 Cu    0.00987   -0.01078   -0.02823
 41 Cu    0.00938    0.00991   -0.06064
 42 Cu   -0.00388    0.01374   -0.05077
 43 Cu    0.00181   -0.00446    0.00860
 44 Cu    0.00389   -0.00898    0.00723
 45 Cu    0.00933   -0.00948    0.00046
 46 Cu    0.02647   -0.00132    0.02535
 47 Cu    0.01014   -0.01182   -0.00021
 48 H    -0.01741    0.02172   -0.00097
 49 H    -0.05522   -0.01251   -0.07624
 50 H     0.07334   -0.01977    0.00718
 51 H    -0.06845   -0.02405    0.02345
 52 H    -0.65745    0.17005   -0.27872
 53 H     0.01998   -0.00161    0.00305
 54 H    -0.02210    0.00363    0.01593
 55 H     0.00990   -0.02629    0.01765
 56 H     0.07401   -0.10528    0.13753
 57 H     0.00182   -0.02702   -0.00221
 58 H     0.01517   -0.01085   -0.00178
 59 H    -0.00982   -0.00065   -0.00291
 60 H     0.00206   -0.01003    0.00692
 61 H    -0.01622   -0.02872    0.00641
 62 H    -0.00084   -0.02329   -0.00334
 63 H    -0.02082   -0.05954   -0.02469
 64 H     0.00641   -0.05846    0.01617
 65 O     0.08300   -0.04263    0.12507
 66 O     0.07992    0.10533   -0.07601
 67 O    -0.00499   -0.01190    0.00640
 68 O    -0.06290   -0.02357    0.13001
 69 O    -0.06475    0.01253    0.00566
 70 O     0.01619   -0.01656   -0.01118
 71 O     0.00562    0.01223   -0.02947
 72 O     0.00128    0.05149    0.00270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180775    1.473754   14.191564    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464639    3.694449   14.175930    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747515    1.477567   14.193400    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031264    3.703057   14.201445    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369618    4.430522   16.280789    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057896    2.194056   16.279815    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803505    4.420728   16.283024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479681    2.189472   16.282364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749956    5.924584   14.186158    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031805    8.148470   14.193750    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314704    5.921177   14.198101    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598780    8.148539   14.190366    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620692    6.659854   16.282866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330846    8.889543   16.286956    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060788    6.667930   16.284574    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319470    1.472843   14.186642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627537    3.706752   14.211448    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.263423    4.432711   16.359929    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621807    2.206044   16.276535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182293    5.918995   14.203530    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461907    8.131895   14.202874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756318    8.879941   16.270534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491984    6.641602   16.333741    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188606    8.875633   16.269859    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287566    1.245533   20.047056    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066484    2.099158   19.089336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854536    2.101622   20.960643    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912493    4.305416   20.030402    ( 0.0000,  0.0000,  0.0000)
  52 H      2.901409    4.668832   17.549468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607863    3.587530   20.092138    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022319    4.662776   19.027285    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499671    1.314388   20.869114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231613    3.460639   20.297904    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458147    5.924504   20.772143    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766832    6.696325   20.973885    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793979    8.731023   20.042974    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999092    8.901190   19.036037    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622124    7.849213   20.449590    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970748    8.506072   18.972249    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705842    5.683352   20.467608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630030    7.282553   20.548525    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458215    2.121777   19.994655    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877576    4.261316   19.780979    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102427    8.717767   19.928578    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892979    2.167635   21.206686    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075947    6.801745   21.070483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814916    8.748278   19.993213    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094628    4.475667   19.994700    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175024    6.495837   20.832803    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:12  -5.61   +inf  -266.018963    3             
iter:   2  03:26:17  -6.06  -3.90  -266.018628    3             
iter:   3  03:27:23  -6.56  -3.98  -266.018440    2             
iter:   4  03:28:28  -6.49  -4.25  -266.018305    3             
iter:   5  03:29:33  -6.80  -4.40  -266.018296    2             
iter:   6  03:30:39  -7.19  -4.63  -266.018267    2             
iter:   7  03:31:44  -7.26  -4.83  -266.018259    2             
iter:   8  03:32:50  -8.20  -4.91  -266.018261    2             

Converged after 8 iterations.

Dipole moment: (25.172686, 27.104749, -1.125004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.836136
Potential:     +456.799774
External:        +0.000000
XC:            -124.620722
Entropy (-ST):   -0.543554
Local:          +10.910600
--------------------------
Free energy:   -266.290038
Extrapolated:  -266.018261

Fermi level: -3.25100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53127    0.23571
  0   295     -3.41549    0.20955
  0   296     -3.37203    0.19259
  0   297     -3.26449    0.13342

  1   294     -3.63803    0.24489
  1   295     -3.55209    0.23827
  1   296     -3.48251    0.22753
  1   297     -3.37159    0.19239



Forces in eV/Ang:
  0 Cu    0.01026   -0.00096    0.03726
  1 Cu    0.00251   -0.00701    0.04112
  2 Cu   -0.01742   -0.00034    0.03937
  3 Cu   -0.00606    0.00038    0.04656
  4 Cu    0.04571   -0.02156   -0.08925
  5 Cu    0.01317   -0.02674    0.00346
  6 Cu    0.02075    0.02746    0.04335
  7 Cu    0.00171   -0.00354   -0.01499
  8 Cu    0.00280   -0.00486   -0.00087
  9 Cu    0.00673   -0.00628    0.00151
 10 Cu    0.00548   -0.00250   -0.00214
 11 Cu    0.01872   -0.00617    0.00048
 12 Cu    0.05506   -0.00085   -0.00220
 13 Cu    0.02798   -0.02034   -0.00009
 14 Cu    0.08230   -0.01670   -0.01272
 15 Cu    0.01899   -0.02464   -0.00162
 16 Cu   -0.00147    0.00187    0.02979
 17 Cu    0.00382    0.01703    0.02968
 18 Cu    0.00050   -0.00179    0.04759
 19 Cu    0.00124    0.01091    0.04210
 20 Cu    0.00541   -0.00786   -0.01475
 21 Cu    0.03221   -0.01675   -0.06528
 22 Cu    0.00161   -0.00815   -0.00020
 23 Cu    0.00892    0.00017    0.00492
 24 Cu    0.00966    0.00561   -0.00384
 25 Cu    0.00848    0.00020   -0.00563
 26 Cu    0.00631    0.00020   -0.00159
 27 Cu    0.01798   -0.00187   -0.00382
 28 Cu    0.01660   -0.00447   -0.00174
 29 Cu    0.03272    0.00900   -0.00922
 30 Cu    0.00822    0.00071    0.06012
 31 Cu    0.00351   -0.01272    0.03271
 32 Cu    0.02161   -0.00690   -0.02533
 33 Cu   -0.01618   -0.01940   -0.07738
 34 Cu    0.01317   -0.00386   -0.00562
 35 Cu    0.02650    0.00414    0.01325
 36 Cu    0.09613   -0.00256    0.08887
 37 Cu    0.01864   -0.00409    0.00137
 38 Cu    0.00073   -0.00288    0.06029
 39 Cu   -0.00412    0.00750    0.05104
 40 Cu    0.00988   -0.01085   -0.02808
 41 Cu    0.00933    0.00975   -0.06048
 42 Cu   -0.00373    0.01389   -0.05108
 43 Cu    0.00131   -0.00413    0.00860
 44 Cu    0.00368   -0.00887    0.00733
 45 Cu    0.00915   -0.00928   -0.00124
 46 Cu    0.02580   -0.00107    0.02376
 47 Cu    0.01019   -0.01188   -0.00132
 48 H    -0.00613    0.00408    0.00114
 49 H    -0.03102   -0.01045   -0.02005
 50 H     0.03875   -0.01609    0.01619
 51 H    -0.03496   -0.02308    0.01348
 52 H    -0.65723    0.16914   -0.27928
 53 H     0.02105   -0.00027    0.00331
 54 H    -0.02258    0.00582    0.00510
 55 H     0.00834   -0.02624    0.01728
 56 H     0.05935   -0.06655    0.11147
 57 H    -0.00361   -0.01490    0.00213
 58 H     0.00138   -0.01117   -0.00313
 59 H    -0.00533   -0.00049   -0.00309
 60 H     0.00288   -0.00919    0.00264
 61 H    -0.01627   -0.02694    0.00590
 62 H    -0.00027   -0.02258   -0.00017
 63 H    -0.01180   -0.04303   -0.01687
 64 H    -0.00418   -0.04245    0.01064
 65 O     0.03722   -0.02106    0.05222
 66 O     0.05610    0.04972   -0.02352
 67 O    -0.00539   -0.01584    0.00213
 68 O    -0.01906   -0.02684    0.11714
 69 O    -0.03952   -0.00159    0.00158
 70 O     0.00808   -0.01588   -0.00644
 71 O     0.00567    0.00820   -0.01516
 72 O     0.00269    0.01014   -0.00043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180772    1.473770   14.191574    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464639    3.694458   14.175961    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747508    1.477594   14.193393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031330    3.703047   14.201411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369741    4.430576   16.280807    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057972    2.194032   16.279856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803627    4.420788   16.283063    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479729    2.189508   16.282459    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749966    5.924575   14.186234    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031841    8.148520   14.193718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314709    5.921205   14.198065    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598789    8.148582   14.190346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620718    6.659905   16.282849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330877    8.889546   16.286940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060840    6.668010   16.284545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319489    1.472855   14.186632    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627552    3.706762   14.211448    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.263586    4.432743   16.360109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621808    2.206056   16.276537    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182259    5.919004   14.203543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461902    8.131932   14.202829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756309    8.879976   16.270505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491948    6.641829   16.333625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188596    8.875686   16.269831    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287481    1.245664   20.047063    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066163    2.099067   19.088841    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855059    2.101519   20.960434    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911806    4.305274   20.030528    ( 0.0000,  0.0000,  0.0000)
  52 H      2.900817    4.667430   17.549616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608079    3.587496   20.092125    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022089    4.662813   19.027334    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499701    1.314138   20.868933    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232121    3.459782   20.298529    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458147    5.924298   20.772126    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766940    6.696222   20.973871    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793906    8.731016   20.042950    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999123    8.901034   19.036078    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622030    7.849033   20.449608    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970754    8.505913   18.972217    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705718    5.683008   20.467402    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630054    7.282173   20.548631    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458809    2.121498   19.995466    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877968    4.262182   19.780417    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102390    8.717679   19.928619    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892489    2.167618   21.206821    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075504    6.801780   21.070529    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815018    8.748136   19.993147    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094697    4.475747   19.994443    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175025    6.496184   20.832852    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:34  -5.49   +inf  -266.019344    3             
iter:   2  03:35:39  -6.44  -3.96  -266.018994    3             
iter:   3  03:36:44  -6.37  -4.12  -266.018874    3             
iter:   4  03:37:50  -6.49  -4.21  -266.018768    3             
iter:   5  03:38:55  -6.67  -4.27  -266.018746    2             
iter:   6  03:40:01  -6.84  -4.53  -266.018700    3             
iter:   7  03:41:06  -7.09  -4.76  -266.018701    2             
iter:   8  03:42:11  -8.02  -4.77  -266.018697    2             

Converged after 8 iterations.

Dipole moment: (25.203695, 27.109298, -1.124170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.970328
Potential:     +456.886660
External:        +0.000000
XC:            -124.570860
Entropy (-ST):   -0.543574
Local:          +10.907618
--------------------------
Free energy:   -266.290484
Extrapolated:  -266.018697

Fermi level: -3.25049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53072    0.23570
  0   295     -3.41502    0.20956
  0   296     -3.37156    0.19260
  0   297     -3.26402    0.13345

  1   294     -3.63737    0.24489
  1   295     -3.55157    0.23826
  1   296     -3.48201    0.22753
  1   297     -3.37108    0.19240



Forces in eV/Ang:
  0 Cu    0.01046   -0.00128    0.03606
  1 Cu    0.00271   -0.00732    0.03997
  2 Cu   -0.01769   -0.00059    0.03825
  3 Cu   -0.00621    0.00022    0.04552
  4 Cu    0.04536   -0.02168   -0.08808
  5 Cu    0.01308   -0.02640    0.00385
  6 Cu    0.02117    0.02705    0.04394
  7 Cu    0.00193   -0.00357   -0.01459
  8 Cu    0.00275   -0.00395   -0.00082
  9 Cu    0.00678   -0.00611    0.00174
 10 Cu    0.00567   -0.00202   -0.00175
 11 Cu    0.01796   -0.00633    0.00132
 12 Cu    0.05402   -0.00086   -0.00359
 13 Cu    0.02845   -0.01995   -0.00189
 14 Cu    0.08116   -0.01522   -0.01241
 15 Cu    0.01899   -0.02437   -0.00422
 16 Cu   -0.00133    0.00223    0.02836
 17 Cu    0.00369    0.01726    0.02826
 18 Cu    0.00056   -0.00148    0.04634
 19 Cu    0.00144    0.01121    0.04075
 20 Cu    0.00536   -0.00744   -0.01513
 21 Cu    0.03189   -0.01657   -0.06494
 22 Cu    0.00199   -0.00833    0.00002
 23 Cu    0.00824   -0.00018    0.00606
 24 Cu    0.00932    0.00575   -0.00328
 25 Cu    0.00824   -0.00004   -0.00501
 26 Cu    0.00609    0.00057   -0.00121
 27 Cu    0.01852   -0.00198   -0.00475
 28 Cu    0.01642   -0.00432   -0.00273
 29 Cu    0.03110    0.00856   -0.01004
 30 Cu    0.00830    0.00037    0.05896
 31 Cu    0.00346   -0.01298    0.03173
 32 Cu    0.02148   -0.00667   -0.02497
 33 Cu   -0.01617   -0.01949   -0.07617
 34 Cu    0.01321   -0.00364   -0.00540
 35 Cu    0.02717    0.00356    0.01350
 36 Cu    0.09698   -0.00177    0.08692
 37 Cu    0.01807   -0.00424   -0.00027
 38 Cu    0.00054   -0.00262    0.05914
 39 Cu   -0.00419    0.00771    0.04983
 40 Cu    0.00975   -0.01083   -0.02823
 41 Cu    0.00954    0.00975   -0.06035
 42 Cu   -0.00382    0.01371   -0.05022
 43 Cu    0.00236   -0.00480    0.00928
 44 Cu    0.00408   -0.00906    0.00766
 45 Cu    0.00945   -0.01017   -0.00241
 46 Cu    0.02666   -0.00189    0.02290
 47 Cu    0.01022   -0.01221   -0.00237
 48 H     0.00693   -0.01560    0.00456
 49 H    -0.00400   -0.00863    0.04159
 50 H    -0.00103   -0.01193    0.02675
 51 H     0.00728   -0.02131    0.00025
 52 H    -0.65625    0.16743   -0.28076
 53 H     0.02248    0.00114    0.00369
 54 H    -0.02325    0.00861   -0.00746
 55 H     0.00662   -0.02468    0.01757
 56 H     0.04104   -0.01766    0.07904
 57 H    -0.01006   -0.00151    0.00692
 58 H    -0.01508   -0.01144   -0.00462
 59 H    -0.00008   -0.00054   -0.00331
 60 H     0.00393   -0.00869   -0.00247
 61 H    -0.01647   -0.02487    0.00545
 62 H     0.00043   -0.02210    0.00320
 63 H    -0.00172   -0.02389   -0.00836
 64 H    -0.01600   -0.02428    0.00457
 65 O    -0.00560   -0.00089   -0.01131
 66 O     0.03464   -0.00358    0.02425
 67 O    -0.00449   -0.02043   -0.00063
 68 O     0.02005   -0.02811    0.10273
 69 O    -0.01534   -0.01466   -0.00160
 70 O     0.00045   -0.01447   -0.00122
 71 O     0.00574    0.00375   -0.00060
 72 O     0.00275   -0.02798   -0.00253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180768    1.473794   14.191588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464639    3.694471   14.176002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747498    1.477632   14.193385    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031419    3.703033   14.201367    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369907    4.430650   16.280824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058078    2.193999   16.279905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803787    4.420875   16.283116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479794    2.189558   16.282580    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749978    5.924561   14.186339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031888    8.148590   14.193676    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314715    5.921243   14.198017    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598801    8.148641   14.190318    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620755    6.659974   16.282818    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330921    8.889550   16.286913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060907    6.668120   16.284497    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319514    1.472871   14.186619    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627575    3.706775   14.211448    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.263812    4.432790   16.360346    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621810    2.206072   16.276536    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182216    5.919015   14.203564    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461897    8.131983   14.202770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756299    8.880019   16.270459    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491902    6.642137   16.333461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188582    8.875758   16.269789    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287445    1.245721   20.047091    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065891    2.098955   19.088548    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855532    2.101403   20.960209    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911119    4.305087   20.030628    ( 0.0000,  0.0000,  0.0000)
  52 H      2.900010    4.665505   17.549812    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608381    3.587458   20.092111    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021771    4.662880   19.027326    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499732    1.313802   20.868684    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232702    3.458902   20.299191    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458109    5.924098   20.772134    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766991    6.696078   20.973844    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793837    8.731006   20.042916    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999172    8.900826   19.036105    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621901    7.848800   20.449630    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970766    8.505698   18.972197    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705610    5.682652   20.467174    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630014    7.281762   20.548739    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459342    2.121247   19.996157    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878363    4.263021   19.779957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102345    8.717528   19.928653    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892071    2.167589   21.206906    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075051    6.801743   21.070571    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815109    8.747951   19.993088    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094795    4.475829   19.994183    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175029    6.496415   20.832907    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:56  -5.40   +inf  -266.019569    3             
iter:   2  03:45:01  -6.38  -3.95  -266.019164    3             
iter:   3  03:46:06  -6.37  -4.19  -266.019041    3             
iter:   4  03:47:12  -6.35  -4.13  -266.018910    3             
iter:   5  03:48:17  -6.70  -4.36  -266.018897    2             
iter:   6  03:49:23  -7.03  -4.60  -266.018855    2             
iter:   7  03:50:28  -6.84  -4.74  -266.018862    2             
iter:   8  03:51:33  -7.99  -4.86  -266.018856    2             

Converged after 8 iterations.

Dipole moment: (25.234230, 27.117079, -1.124602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.211341
Potential:     +457.069686
External:        +0.000000
XC:            -124.513036
Entropy (-ST):   -0.543594
Local:          +10.907633
--------------------------
Free energy:   -266.290653
Extrapolated:  -266.018856

Fermi level: -3.25007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53026    0.23569
  0   295     -3.41459    0.20956
  0   296     -3.37112    0.19260
  0   297     -3.26359    0.13344

  1   294     -3.63686    0.24488
  1   295     -3.55113    0.23826
  1   296     -3.48156    0.22753
  1   297     -3.37065    0.19239



Forces in eV/Ang:
  0 Cu    0.01014   -0.00068    0.03931
  1 Cu    0.00230   -0.00687    0.04309
  2 Cu   -0.01720   -0.00013    0.04135
  3 Cu   -0.00594    0.00037    0.04845
  4 Cu    0.04589   -0.02142   -0.08935
  5 Cu    0.01322   -0.02689    0.00341
  6 Cu    0.02061    0.02777    0.04306
  7 Cu    0.00147   -0.00344   -0.01500
  8 Cu    0.00357   -0.00500   -0.00051
  9 Cu    0.00704   -0.00624    0.00137
 10 Cu    0.00550   -0.00276   -0.00169
 11 Cu    0.01827   -0.00569    0.00112
 12 Cu    0.05476   -0.00135   -0.00028
 13 Cu    0.02741   -0.01971    0.00241
 14 Cu    0.08023   -0.01646   -0.00724
 15 Cu    0.01908   -0.02443    0.00079
 16 Cu   -0.00152    0.00168    0.03204
 17 Cu    0.00392    0.01691    0.03193
 18 Cu    0.00044   -0.00199    0.04972
 19 Cu    0.00109    0.01078    0.04425
 20 Cu    0.00549   -0.00805   -0.01428
 21 Cu    0.03208   -0.01669   -0.06477
 22 Cu    0.00143   -0.00802    0.00009
 23 Cu    0.00919    0.00058    0.00376
 24 Cu    0.00922    0.00507   -0.00405
 25 Cu    0.00882    0.00007   -0.00525
 26 Cu    0.00639   -0.00074   -0.00173
 27 Cu    0.01779   -0.00243   -0.00211
 28 Cu    0.01652   -0.00378    0.00040
 29 Cu    0.03311    0.00851   -0.00752
 30 Cu    0.00813    0.00093    0.06214
 31 Cu    0.00359   -0.01256    0.03466
 32 Cu    0.02182   -0.00706   -0.02526
 33 Cu   -0.01605   -0.01934   -0.07747
 34 Cu    0.01277   -0.00380   -0.00549
 35 Cu    0.02646    0.00471    0.01361
 36 Cu    0.09580   -0.00296    0.09049
 37 Cu    0.01916   -0.00361    0.00449
 38 Cu    0.00085   -0.00304    0.06228
 39 Cu   -0.00407    0.00738    0.05314
 40 Cu    0.00994   -0.01093   -0.02753
 41 Cu    0.00926    0.00944   -0.05967
 42 Cu   -0.00348    0.01422   -0.05056
 43 Cu    0.00120   -0.00406    0.00838
 44 Cu    0.00364   -0.00864    0.00684
 45 Cu    0.00953   -0.00806    0.00089
 46 Cu    0.02530   -0.00105    0.02407
 47 Cu    0.01029   -0.01071    0.00098
 48 H     0.01748   -0.03149    0.00708
 49 H     0.01724   -0.00709    0.08945
 50 H    -0.03566   -0.00815    0.03604
 51 H     0.04856   -0.01960   -0.01279
 52 H    -0.65603    0.16452   -0.28199
 53 H     0.02338    0.00196    0.00378
 54 H    -0.02381    0.01065   -0.01742
 55 H     0.00652   -0.01980    0.01909
 56 H     0.02267    0.03049    0.04678
 57 H    -0.01533    0.00909    0.01067
 58 H    -0.03043   -0.01182   -0.00615
 59 H     0.00460   -0.00064   -0.00358
 60 H     0.00478   -0.00825   -0.00674
 61 H    -0.01660   -0.02288    0.00489
 62 H     0.00093   -0.02166    0.00559
 63 H     0.00710   -0.00746   -0.00092
 64 H    -0.02551   -0.00905   -0.00042
 65 O    -0.04039    0.01599   -0.06337
 66 O     0.01338   -0.05735    0.06952
 67 O    -0.00408   -0.02389   -0.00299
 68 O     0.05389   -0.03359    0.08885
 69 O     0.00691   -0.02471   -0.00420
 70 O    -0.00630   -0.01307    0.00284
 71 O     0.00555   -0.00002    0.01057
 72 O     0.00233   -0.06118   -0.00506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180766    1.473823   14.191608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464641    3.694486   14.176051    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747485    1.477676   14.193376    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031528    3.703018   14.201312    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370116    4.430741   16.280853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058206    2.193960   16.279979    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.803977    4.420981   16.283201    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479874    2.189620   16.282743    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749994    5.924548   14.186462    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031946    8.148673   14.193622    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314725    5.921290   14.197959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598817    8.148709   14.190283    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620800    6.660058   16.282786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330976    8.889556   16.286889    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060995    6.668256   16.284443    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319544    1.472891   14.186602    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627602    3.706795   14.211450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.264088    4.432847   16.360645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621815    2.206092   16.276551    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182161    5.919029   14.203588    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461890    8.132046   14.202695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756286    8.880079   16.270410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491840    6.642519   16.333260    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188565    8.875850   16.269745    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287490    1.245655   20.047148    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065740    2.098830   19.088612    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855831    2.101289   20.960004    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910588    4.304867   20.030655    ( 0.0000,  0.0000,  0.0000)
  52 H      2.899014    4.663113   17.550045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608763    3.587419   20.092096    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021375    4.662982   19.027231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499765    1.313410   20.868379    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233281    3.458184   20.299761    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458017    5.923944   20.772176    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766932    6.695899   20.973799    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793788    8.730993   20.042872    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999239    8.900574   19.036104    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621740    7.848526   20.449654    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970786    8.505437   18.972195    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705548    5.682347   20.466955    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629882    7.281381   20.548830    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459692    2.121083   19.996549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878679    4.263633   19.779758    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102293    8.717309   19.928673    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891845    2.167528   21.206893    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074675    6.801606   21.070600    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815166    8.747731   19.993050    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094918    4.475898   19.993964    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175032    6.496421   20.832956    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:17  -5.23   +inf  -266.020374    3             
iter:   2  03:54:23  -5.62  -3.77  -266.019750    3             
iter:   3  03:55:28  -6.26  -3.84  -266.019198    2             
iter:   4  03:56:34  -5.83  -4.34  -266.019022    3             
iter:   5  03:57:39  -7.03  -4.50  -266.019013    2             
iter:   6  03:58:44  -7.08  -4.64  -266.018992    2             
iter:   7  03:59:50  -7.30  -4.96  -266.018993    2             
iter:   8  04:00:55  -8.15  -4.93  -266.018989    2             

Converged after 8 iterations.

Dipole moment: (25.257741, 27.126104, -1.123228) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.376759
Potential:     +457.191927
External:        +0.000000
XC:            -124.473156
Entropy (-ST):   -0.543595
Local:          +10.910796
--------------------------
Free energy:   -266.290787
Extrapolated:  -266.018989

Fermi level: -3.24982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53005    0.23570
  0   295     -3.41439    0.20958
  0   296     -3.37094    0.19263
  0   297     -3.26337    0.13345

  1   294     -3.63640    0.24487
  1   295     -3.55091    0.23827
  1   296     -3.48135    0.22753
  1   297     -3.37040    0.19239



Forces in eV/Ang:
  0 Cu    0.01056   -0.00139    0.03547
  1 Cu    0.00269   -0.00729    0.03935
  2 Cu   -0.01773   -0.00070    0.03773
  3 Cu   -0.00619    0.00029    0.04501
  4 Cu    0.04515   -0.02145   -0.08790
  5 Cu    0.01304   -0.02617    0.00342
  6 Cu    0.02148    0.02716    0.04354
  7 Cu    0.00190   -0.00345   -0.01494
  8 Cu    0.00310   -0.00309   -0.00047
  9 Cu    0.00708   -0.00586    0.00164
 10 Cu    0.00600   -0.00158   -0.00103
 11 Cu    0.01696   -0.00605    0.00287
 12 Cu    0.05263   -0.00121   -0.00306
 13 Cu    0.02824   -0.01883   -0.00217
 14 Cu    0.07851   -0.01395   -0.00725
 15 Cu    0.01908   -0.02359   -0.00412
 16 Cu   -0.00132    0.00247    0.02769
 17 Cu    0.00362    0.01712    0.02768
 18 Cu    0.00059   -0.00133    0.04585
 19 Cu    0.00148    0.01112    0.04017
 20 Cu    0.00540   -0.00746   -0.01576
 21 Cu    0.03151   -0.01637   -0.06504
 22 Cu    0.00219   -0.00844   -0.00033
 23 Cu    0.00787   -0.00031    0.00575
 24 Cu    0.00876    0.00543   -0.00314
 25 Cu    0.00822   -0.00052   -0.00434
 26 Cu    0.00588    0.00026   -0.00116
 27 Cu    0.01868   -0.00270   -0.00298
 28 Cu    0.01608   -0.00365   -0.00145
 29 Cu    0.03004    0.00761   -0.00820
 30 Cu    0.00824    0.00016    0.05847
 31 Cu    0.00346   -0.01287    0.03119
 32 Cu    0.02155   -0.00650   -0.02522
 33 Cu   -0.01608   -0.01929   -0.07596
 34 Cu    0.01302   -0.00321   -0.00483
 35 Cu    0.02771    0.00340    0.01418
 36 Cu    0.09755   -0.00165    0.08776
 37 Cu    0.01814   -0.00379   -0.00018
 38 Cu    0.00050   -0.00245    0.05865
 39 Cu   -0.00416    0.00757    0.04937
 40 Cu    0.00971   -0.01114   -0.02862
 41 Cu    0.00966    0.00929   -0.06036
 42 Cu   -0.00373    0.01380   -0.04981
 43 Cu    0.00329   -0.00549    0.00934
 44 Cu    0.00439   -0.00920    0.00728
 45 Cu    0.01028   -0.00980   -0.00071
 46 Cu    0.02707   -0.00263    0.02339
 47 Cu    0.01021   -0.01142   -0.00081
 48 H     0.02217   -0.03879    0.00817
 49 H     0.02610   -0.00636    0.10904
 50 H    -0.05567   -0.00578    0.04175
 51 H     0.07913   -0.01818   -0.02226
 52 H    -0.65434    0.16207   -0.28476
 53 H     0.02326    0.00192    0.00385
 54 H    -0.02387    0.01169   -0.02105
 55 H     0.00855   -0.01186    0.02203
 56 H     0.00803    0.06727    0.02222
 57 H    -0.01773    0.01355    0.01226
 58 H    -0.04062   -0.01226   -0.00726
 59 H     0.00754   -0.00115   -0.00376
 60 H     0.00517   -0.00854   -0.00874
 61 H    -0.01658   -0.02166    0.00449
 62 H     0.00113   -0.02175    0.00629
 63 H     0.01219    0.00165    0.00345
 64 H    -0.02967   -0.00136   -0.00278
 65 O    -0.05672    0.02412   -0.08672
 66 O    -0.00202   -0.09857    0.10405
 67 O    -0.00427   -0.02544   -0.00328
 68 O     0.07294   -0.04285    0.07895
 69 O     0.02128   -0.02815   -0.00538
 70 O    -0.01034   -0.01227    0.00501
 71 O     0.00537   -0.00165    0.01561
 72 O     0.00080   -0.07940   -0.00772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180766    1.473861   14.191631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464643    3.694505   14.176107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747472    1.477731   14.193369    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031651    3.703001   14.201254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370352    4.430846   16.280881    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058356    2.193918   16.280058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.804188    4.421112   16.283311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479969    2.189694   16.282924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750011    5.924531   14.186607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032011    8.148769   14.193561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314735    5.921343   14.197896    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598835    8.148788   14.190244    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620855    6.660155   16.282750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331039    8.889565   16.286860    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061090    6.668411   16.284383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319579    1.472915   14.186584    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627638    3.706816   14.211455    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.264414    4.432916   16.360989    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621820    2.206117   16.276561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182102    5.919042   14.203618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461885    8.132118   14.202608    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756275    8.880145   16.270353    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491772    6.642959   16.333025    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188547    8.875958   16.269695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287625    1.245453   20.047234    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065730    2.098696   19.089061    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855903    2.101184   20.959837    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910308    4.304625   20.030585    ( 0.0000,  0.0000,  0.0000)
  52 H      2.897858    4.660313   17.550296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609213    3.587380   20.092081    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020910    4.663116   19.027046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499806    1.312997   20.868034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233801    3.457745   20.300157    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457870    5.923846   20.772255    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766741    6.695686   20.973735    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793769    8.730976   20.042819    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999323    8.900283   19.036071    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621551    7.848222   20.449678    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970814    8.505136   18.972214    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705545    5.682121   20.466760    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629656    7.281054   20.548898    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459820    2.121025   19.996591    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878866    4.263891   19.779917    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102235    8.717025   19.928678    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891858    2.167404   21.206752    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074418    6.801369   21.070613    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815177    8.747484   19.993038    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095061    4.475950   19.993800    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175031    6.496162   20.832990    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:39  -5.31   +inf  -266.020570    3             
iter:   2  04:03:44  -5.62  -3.76  -266.020004    2             
iter:   3  04:04:50  -6.34  -3.88  -266.019482    2             
iter:   4  04:05:55  -6.09  -4.39  -266.019379    2             
iter:   5  04:07:01  -7.06  -4.70  -266.019387    2             
iter:   6  04:08:06  -7.57  -4.82  -266.019370    2             

Converged after 6 iterations.

Dipole moment: (25.271599, 27.137648, -1.123966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.405665
Potential:     +457.207976
External:        +0.000000
XC:            -124.462326
Entropy (-ST):   -0.543594
Local:          +10.912443
--------------------------
Free energy:   -266.291167
Extrapolated:  -266.019370

Fermi level: -3.24945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52953    0.23568
  0   295     -3.41402    0.20958
  0   296     -3.37059    0.19264
  0   297     -3.26298    0.13345

  1   294     -3.63593    0.24487
  1   295     -3.55049    0.23826
  1   296     -3.48097    0.22753
  1   297     -3.37005    0.19240



Forces in eV/Ang:
  0 Cu    0.01047   -0.00112    0.03855
  1 Cu    0.00247   -0.00740    0.04220
  2 Cu   -0.01760   -0.00047    0.04072
  3 Cu   -0.00610    0.00007    0.04794
  4 Cu    0.04508   -0.02149   -0.08667
  5 Cu    0.01308   -0.02629    0.00427
  6 Cu    0.02140    0.02720    0.04441
  7 Cu    0.00167   -0.00346   -0.01401
  8 Cu    0.00375   -0.00326   -0.00032
  9 Cu    0.00758   -0.00555    0.00169
 10 Cu    0.00603   -0.00194   -0.00066
 11 Cu    0.01633   -0.00549    0.00404
 12 Cu    0.05088   -0.00100   -0.00147
 13 Cu    0.02705   -0.01775   -0.00098
 14 Cu    0.07715   -0.01435   -0.00294
 15 Cu    0.01982   -0.02218   -0.00180
 16 Cu   -0.00139    0.00231    0.03092
 17 Cu    0.00372    0.01729    0.03097
 18 Cu    0.00052   -0.00154    0.04901
 19 Cu    0.00133    0.01127    0.04336
 20 Cu    0.00545   -0.00742   -0.01454
 21 Cu    0.03129   -0.01627   -0.06353
 22 Cu    0.00222   -0.00831    0.00100
 23 Cu    0.00789   -0.00009    0.00555
 24 Cu    0.00809    0.00483   -0.00293
 25 Cu    0.00819   -0.00089   -0.00370
 26 Cu    0.00596   -0.00051   -0.00121
 27 Cu    0.01850   -0.00360   -0.00083
 28 Cu    0.01536   -0.00349   -0.00001
 29 Cu    0.02975    0.00662   -0.00624
 30 Cu    0.00819    0.00039    0.06138
 31 Cu    0.00358   -0.01302    0.03406
 32 Cu    0.02177   -0.00666   -0.02416
 33 Cu   -0.01579   -0.01936   -0.07471
 34 Cu    0.01264   -0.00301   -0.00423
 35 Cu    0.02744    0.00367    0.01441
 36 Cu    0.09757   -0.00226    0.08926
 37 Cu    0.01837   -0.00334    0.00078
 38 Cu    0.00066   -0.00262    0.06178
 39 Cu   -0.00412    0.00770    0.05260
 40 Cu    0.00984   -0.01108   -0.02732
 41 Cu    0.00955    0.00922   -0.05889
 42 Cu   -0.00360    0.01400   -0.04817
 43 Cu    0.00372   -0.00547    0.00941
 44 Cu    0.00453   -0.00928    0.00728
 45 Cu    0.01062   -0.00964    0.00142
 46 Cu    0.02701   -0.00213    0.02349
 47 Cu    0.01087   -0.01121    0.00082
 48 H     0.02021   -0.03622    0.00739
 49 H     0.02086   -0.00659    0.09755
 50 H    -0.05737   -0.00534    0.04229
 51 H     0.09378   -0.01795   -0.02685
 52 H    -0.65388    0.15694   -0.28690
 53 H     0.02287    0.00067    0.00359
 54 H    -0.02456    0.01147   -0.01841
 55 H     0.01252   -0.00289    0.02504
 56 H    -0.00016    0.08644    0.00988
 57 H    -0.01701    0.01055    0.01141
 58 H    -0.04373   -0.01320   -0.00783
 59 H     0.00799   -0.00194   -0.00385
 60 H     0.00512   -0.00983   -0.00812
 61 H    -0.01651   -0.02165    0.00418
 62 H     0.00107   -0.02264    0.00546
 63 H     0.01259    0.00113    0.00363
 64 H    -0.02803   -0.00335   -0.00179
 65 O    -0.05525    0.02301   -0.08254
 66 O    -0.00589   -0.11344    0.11091
 67 O    -0.00403   -0.02534   -0.00283
 68 O     0.07465   -0.04901    0.07465
 69 O     0.02528   -0.02622   -0.00511
 70 O    -0.01057   -0.01362    0.00419
 71 O     0.00424   -0.00303    0.01544
 72 O    -0.00113   -0.07901   -0.00925

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180768    1.473908   14.191659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464648    3.694528   14.176170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747460    1.477794   14.193365    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031785    3.702983   14.201197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370609    4.430965   16.280917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058522    2.193877   16.280146    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.804412    4.421262   16.283461    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480078    2.189787   16.283131    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750028    5.924513   14.186771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032080    8.148875   14.193495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314746    5.921399   14.197830    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598854    8.148876   14.190200    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620919    6.660259   16.282719    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331107    8.889577   16.286833    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061191    6.668581   16.284322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319617    1.472945   14.186568    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627681    3.706838   14.211464    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.264787    4.432995   16.361379    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621827    2.206147   16.276572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182043    5.919054   14.203654    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461881    8.132197   14.202510    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756266    8.880218   16.270296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491699    6.643453   16.332760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188529    8.876080   16.269646    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287834    1.245136   20.047343    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065828    2.098554   19.089819    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855762    2.101089   20.959704    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910310    4.304365   20.030411    ( 0.0000,  0.0000,  0.0000)
  52 H      2.896550    4.657123   17.550552    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609723    3.587335   20.092063    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020380    4.663281   19.026790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499871    1.312597   20.867661    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234240    3.457634   20.300346    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457674    5.923790   20.772364    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766417    6.695440   20.973651    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793776    8.730950   20.042757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999422    8.899951   19.036011    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621337    7.847888   20.449702    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970848    8.504793   18.972248    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705597    5.681964   20.466587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629349    7.280769   20.548949    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459751    2.121059   19.996329    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878922    4.263771   19.780430    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102173    8.716680   19.928672    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892095    2.167201   21.206473    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074285    6.801048   21.070613    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815146    8.747205   19.993046    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095219    4.475982   19.993684    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175018    6.495662   20.833005    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:40  -5.53   +inf  -266.020595    3             
iter:   2  04:12:46  -5.83  -3.86  -266.020377    3             
iter:   3  04:13:51  -6.70  -3.95  -266.020074    2             
iter:   4  04:14:57  -6.64  -4.43  -266.020059    2             
iter:   5  04:16:02  -6.87  -4.64  -266.020037    2             
iter:   6  04:17:08  -7.63  -4.82  -266.020030    2             

Converged after 6 iterations.

Dipole moment: (25.275768, 27.151836, -1.122766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.381254
Potential:     +457.183559
External:        +0.000000
XC:            -124.471570
Entropy (-ST):   -0.543616
Local:          +10.921042
--------------------------
Free energy:   -266.291838
Extrapolated:  -266.020030

Fermi level: -3.24932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52951    0.23569
  0   295     -3.41394    0.20959
  0   296     -3.37055    0.19268
  0   297     -3.26286    0.13345

  1   294     -3.63562    0.24486
  1   295     -3.55038    0.23826
  1   296     -3.48087    0.22754
  1   297     -3.36984    0.19236



Forces in eV/Ang:
  0 Cu    0.01046   -0.00105    0.03620
  1 Cu    0.00242   -0.00735    0.04002
  2 Cu   -0.01758   -0.00041    0.03847
  3 Cu   -0.00608    0.00012    0.04570
  4 Cu    0.04489   -0.02108   -0.08822
  5 Cu    0.01312   -0.02585    0.00223
  6 Cu    0.02155    0.02758    0.04258
  7 Cu    0.00141   -0.00309   -0.01615
  8 Cu    0.00452   -0.00211   -0.00043
  9 Cu    0.00803   -0.00507    0.00142
 10 Cu    0.00600   -0.00097   -0.00022
 11 Cu    0.01528   -0.00478    0.00529
 12 Cu    0.04993    0.00024   -0.00557
 13 Cu    0.02629   -0.01690   -0.00641
 14 Cu    0.07541   -0.01056   -0.00377
 15 Cu    0.02036   -0.02241   -0.00657
 16 Cu   -0.00139    0.00235    0.02864
 17 Cu    0.00371    0.01712    0.02862
 18 Cu    0.00049   -0.00156    0.04694
 19 Cu    0.00133    0.01113    0.04108
 20 Cu    0.00538   -0.00771   -0.01685
 21 Cu    0.03078   -0.01632   -0.06504
 22 Cu    0.00242   -0.00860   -0.00078
 23 Cu    0.00770   -0.00085    0.00585
 24 Cu    0.00751    0.00432   -0.00297
 25 Cu    0.00791   -0.00164   -0.00306
 26 Cu    0.00585   -0.00099   -0.00157
 27 Cu    0.01862   -0.00480   -0.00240
 28 Cu    0.01459   -0.00436   -0.00256
 29 Cu    0.02815    0.00518   -0.00731
 30 Cu    0.00818    0.00040    0.05920
 31 Cu    0.00361   -0.01292    0.03179
 32 Cu    0.02198   -0.00623   -0.02653
 33 Cu   -0.01563   -0.01903   -0.07647
 34 Cu    0.01220   -0.00224   -0.00451
 35 Cu    0.02810    0.00421    0.01509
 36 Cu    0.09914    0.00017    0.08669
 37 Cu    0.01878   -0.00258   -0.00456
 38 Cu    0.00068   -0.00264    0.05961
 39 Cu   -0.00411    0.00753    0.05039
 40 Cu    0.00998   -0.01155   -0.02950
 41 Cu    0.00955    0.00857   -0.06064
 42 Cu   -0.00332    0.01390   -0.04948
 43 Cu    0.00453   -0.00664    0.00971
 44 Cu    0.00503   -0.00957    0.00676
 45 Cu    0.01101   -0.01016   -0.00066
 46 Cu    0.02837   -0.00416    0.02244
 47 Cu    0.01154   -0.01141   -0.00136
 48 H     0.01241   -0.02491    0.00522
 49 H     0.00398   -0.00752    0.05783
 50 H    -0.04150   -0.00697    0.03878
 51 H     0.09028   -0.01874   -0.02441
 52 H    -0.65261    0.15467   -0.29028
 53 H     0.02048   -0.00124    0.00328
 54 H    -0.02346    0.00976   -0.00932
 55 H     0.01693    0.00602    0.02861
 56 H    -0.00303    0.08579    0.01022
 57 H    -0.01272    0.00148    0.00810
 58 H    -0.03929   -0.01326   -0.00766
 59 H     0.00649   -0.00270   -0.00382
 60 H     0.00435   -0.01060   -0.00502
 61 H    -0.01597   -0.02195    0.00418
 62 H     0.00057   -0.02296    0.00306
 63 H     0.00884   -0.00729    0.00106
 64 H    -0.02029   -0.01219    0.00168
 65 O    -0.02884    0.01057   -0.04509
 66 O    -0.00519   -0.12212    0.11514
 67 O    -0.00597   -0.02217   -0.00044
 68 O     0.05840   -0.06481    0.07636
 69 O     0.01806   -0.01454   -0.00338
 70 O    -0.00859   -0.01259    0.00066
 71 O     0.00452    0.00156    0.00468
 72 O    -0.00387   -0.06282   -0.01204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180779    1.473977   14.191696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464658    3.694561   14.176246    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747446    1.477879   14.193367    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031942    3.702965   14.201139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370917    4.431121   16.280944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058723    2.193838   16.280231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.804671    4.421470   16.283670    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480222    2.189910   16.283373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750046    5.924487   14.186979    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032159    8.149003   14.193414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314758    5.921462   14.197756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598878    8.148981   14.190144    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621000    6.660379   16.282681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331186    8.889591   16.286792    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061304    6.668781   16.284250    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319660    1.472989   14.186551    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627741    3.706869   14.211482    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.265265    4.433105   16.361857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621838    2.206190   16.276560    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181979    5.919060   14.203703    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461882    8.132293   14.202386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756261    8.880305   16.270223    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491618    6.644057   16.332426    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188514    8.876234   16.269580    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288119    1.244701   20.047481    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065985    2.098379   19.090843    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855429    2.100985   20.959574    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910629    4.304048   20.030106    ( 0.0000,  0.0000,  0.0000)
  52 H      2.894914    4.653084   17.550829    ( 0.0000,  0.0000,  0.0000)
  53 H      0.610352    3.587268   20.092040    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019714    4.663493   19.026462    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499993    1.312207   20.867223    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234621    3.457888   20.300314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457418    5.923731   20.772505    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765918    6.695124   20.973534    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793810    8.730907   20.042675    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999546    8.899527   19.035926    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621069    7.847480   20.449728    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970893    8.504359   18.972292    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705703    5.681830   20.466409    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628947    7.280456   20.549002    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459570    2.121148   19.995856    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878832    4.263147   19.781441    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102088    8.716238   19.928663    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892547    2.166803   21.205998    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074247    6.800643   21.070606    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815069    8.746857   19.993062    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095413    4.476014   19.993561    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174977    6.494893   20.832985    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:42  -5.09   +inf  -266.024332    3             
iter:   2  04:21:48  -5.00  -3.46  -266.023134    3             
iter:   3  04:22:53  -5.82  -3.56  -266.021095    2             
iter:   4  04:23:58  -5.85  -4.14  -266.020961    3             
iter:   5  04:25:04  -7.00  -4.44  -266.020933    2             
iter:   6  04:26:09  -6.59  -4.38  -266.020934    2             
iter:   7  04:27:15  -7.27  -4.80  -266.020934    2             
iter:   8  04:28:20  -7.77  -4.88  -266.020935    2             

Converged after 8 iterations.

Dipole moment: (25.272176, 27.170776, -1.124129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.427968
Potential:     +457.243741
External:        +0.000000
XC:            -124.490420
Entropy (-ST):   -0.543557
Local:          +10.925491
--------------------------
Free energy:   -266.292713
Extrapolated:  -266.020935

Fermi level: -3.24981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52993    0.23568
  0   295     -3.41438    0.20958
  0   296     -3.37107    0.19269
  0   297     -3.26327    0.13340

  1   294     -3.63604    0.24485
  1   295     -3.55089    0.23826
  1   296     -3.48133    0.22753
  1   297     -3.37033    0.19236



Forces in eV/Ang:
  0 Cu    0.01050   -0.00093    0.03797
  1 Cu    0.00232   -0.00711    0.04206
  2 Cu   -0.01756   -0.00039    0.04014
  3 Cu   -0.00602    0.00033    0.04761
  4 Cu    0.04523   -0.02066   -0.08735
  5 Cu    0.01311   -0.02597    0.00313
  6 Cu    0.02149    0.02802    0.04307
  7 Cu    0.00143   -0.00290   -0.01513
  8 Cu    0.00505   -0.00245    0.00085
  9 Cu    0.00838   -0.00494    0.00204
 10 Cu    0.00619   -0.00114    0.00082
 11 Cu    0.01503   -0.00434    0.00601
 12 Cu    0.05061   -0.00084   -0.00092
 13 Cu    0.02577   -0.01616   -0.00133
 14 Cu    0.07444   -0.01154    0.00105
 15 Cu    0.01998   -0.02229   -0.00138
 16 Cu   -0.00138    0.00235    0.03072
 17 Cu    0.00369    0.01686    0.03042
 18 Cu    0.00043   -0.00151    0.04898
 19 Cu    0.00134    0.01091    0.04276
 20 Cu    0.00550   -0.00798   -0.01544
 21 Cu    0.03068   -0.01639   -0.06354
 22 Cu    0.00220   -0.00863    0.00010
 23 Cu    0.00816   -0.00034    0.00447
 24 Cu    0.00730    0.00374   -0.00270
 25 Cu    0.00829   -0.00140   -0.00262
 26 Cu    0.00603   -0.00187   -0.00092
 27 Cu    0.01839   -0.00483    0.00160
 28 Cu    0.01499   -0.00354    0.00206
 29 Cu    0.02949    0.00531   -0.00382
 30 Cu    0.00812    0.00040    0.06094
 31 Cu    0.00367   -0.01267    0.03364
 32 Cu    0.02199   -0.00629   -0.02536
 33 Cu   -0.01573   -0.01877   -0.07591
 34 Cu    0.01188   -0.00225   -0.00377
 35 Cu    0.02805    0.00488    0.01627
 36 Cu    0.09793   -0.00125    0.09151
 37 Cu    0.02003   -0.00167    0.00190
 38 Cu    0.00074   -0.00259    0.06144
 39 Cu   -0.00411    0.00721    0.05210
 40 Cu    0.00997   -0.01185   -0.02788
 41 Cu    0.00954    0.00799   -0.05876
 42 Cu   -0.00306    0.01422   -0.04812
 43 Cu    0.00423   -0.00630    0.00984
 44 Cu    0.00479   -0.00934    0.00673
 45 Cu    0.01150   -0.00806    0.00379
 46 Cu    0.02712   -0.00322    0.02425
 47 Cu    0.01108   -0.00971    0.00368
 48 H    -0.00051   -0.00570    0.00209
 49 H    -0.02119   -0.00923   -0.00215
 50 H    -0.00862   -0.01079    0.03088
 51 H     0.06598   -0.02088   -0.01462
 52 H    -0.65188    0.15145   -0.29317
 53 H     0.01691   -0.00365    0.00278
 54 H    -0.02207    0.00681    0.00349
 55 H     0.02052    0.01090    0.03084
 56 H     0.00185    0.06040    0.02751
 57 H    -0.00617   -0.01244    0.00309
 58 H    -0.02626   -0.01286   -0.00642
 59 H     0.00266   -0.00355   -0.00353
 60 H     0.00317   -0.01122   -0.00001
 61 H    -0.01520   -0.02286    0.00462
 62 H    -0.00029   -0.02288   -0.00008
 63 H     0.00090   -0.02388   -0.00457
 64 H    -0.00768   -0.02718    0.00770
 65 O     0.01687   -0.00956    0.02255
 66 O     0.01200   -0.09362    0.08127
 67 O    -0.00661   -0.01803    0.00241
 68 O     0.02060   -0.06975    0.08705
 69 O    -0.00442    0.00265    0.00052
 70 O    -0.00298   -0.01126   -0.00517
 71 O     0.00427    0.00711   -0.01056
 72 O    -0.00733   -0.02751   -0.01180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180804    1.474071   14.191752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464676    3.694607   14.176343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747431    1.477991   14.193382    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032129    3.702951   14.201083    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371297    4.431318   16.280992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058968    2.193805   16.280347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.804969    4.421748   16.283988    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480410    2.190077   16.283697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750069    5.924454   14.187236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032252    8.149156   14.193316    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314772    5.921537   14.197674    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598909    8.149104   14.190075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621105    6.660521   16.282661    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331281    8.889613   16.286763    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061443    6.669024   16.284185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319708    1.473049   14.186538    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627822    3.706913   14.211520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.265875    4.433249   16.362482    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621863    2.206256   16.276558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181907    5.919061   14.203771    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461888    8.132412   14.202228    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756264    8.880423   16.270157    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491519    6.644815   16.332013    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188499    8.876439   16.269528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288423    1.244230   20.047638    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066057    2.098150   19.091836    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855055    2.100841   20.959393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911205    4.303645   20.029696    ( 0.0000,  0.0000,  0.0000)
  52 H      2.892845    4.647896   17.551113    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611117    3.587159   20.092004    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018876    4.663750   19.026122    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500216    1.311855   20.866704    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234964    3.458461   20.300096    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457124    5.923579   20.772656    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765271    6.694719   20.973380    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793853    8.730835   20.042568    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999697    8.898979   19.035839    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620734    7.846962   20.449759    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970945    8.503803   18.972328    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705828    5.681621   20.466187    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628497    7.280008   20.549096    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459533    2.121177   19.995538    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878659    4.262045   19.782894    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101970    8.715692   19.928671    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893043    2.166116   21.205318    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074190    6.800240   21.070614    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814967    8.746421   19.993050    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095652    4.476083   19.993332    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174876    6.493991   20.832920    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:30:04  -5.21   +inf  -266.022309    3             
iter:   2  04:31:10  -6.16  -3.86  -266.022013    3             
iter:   3  04:32:15  -6.30  -3.99  -266.021976    3             
iter:   4  04:33:21  -6.36  -4.07  -266.021897    3             
iter:   5  04:34:26  -6.52  -4.23  -266.021794    2             
iter:   6  04:35:31  -6.94  -4.41  -266.021804    3             
iter:   7  04:36:37  -7.04  -4.65  -266.021827    2             
iter:   8  04:37:42  -7.88  -4.69  -266.021817    2             

Converged after 8 iterations.

Dipole moment: (25.269178, 27.193802, -1.124994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.238624
Potential:     +457.105352
External:        +0.000000
XC:            -124.544226
Entropy (-ST):   -0.543532
Local:          +10.927447
--------------------------
Free energy:   -266.293583
Extrapolated:  -266.021817

Fermi level: -3.25013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53014    0.23567
  0   295     -3.41470    0.20958
  0   296     -3.37148    0.19273
  0   297     -3.26351    0.13335

  1   294     -3.63626    0.24485
  1   295     -3.55116    0.23826
  1   296     -3.48168    0.22754
  1   297     -3.37060    0.19234



Forces in eV/Ang:
  0 Cu    0.01066   -0.00108    0.03949
  1 Cu    0.00241   -0.00718    0.04318
  2 Cu   -0.01768   -0.00057    0.04173
  3 Cu   -0.00593    0.00018    0.04868
  4 Cu    0.04528   -0.02112   -0.08709
  5 Cu    0.01294   -0.02618    0.00339
  6 Cu    0.02196    0.02782    0.04296
  7 Cu    0.00164   -0.00328   -0.01480
  8 Cu    0.00503   -0.00237    0.00152
  9 Cu    0.00794   -0.00583    0.00161
 10 Cu    0.00623   -0.00155    0.00138
 11 Cu    0.01449   -0.00483    0.00725
 12 Cu    0.05020   -0.00231    0.00025
 13 Cu    0.02621   -0.01608   -0.00097
 14 Cu    0.07314   -0.01092    0.00404
 15 Cu    0.01928   -0.02302   -0.00130
 16 Cu   -0.00138    0.00267    0.03181
 17 Cu    0.00346    0.01691    0.03207
 18 Cu    0.00067   -0.00132    0.04996
 19 Cu    0.00158    0.01094    0.04433
 20 Cu    0.00577   -0.00759   -0.01543
 21 Cu    0.03083   -0.01566   -0.06392
 22 Cu    0.00218   -0.00820    0.00007
 23 Cu    0.00788    0.00024    0.00298
 24 Cu    0.00756    0.00449   -0.00335
 25 Cu    0.00920   -0.00090   -0.00309
 26 Cu    0.00577   -0.00143   -0.00121
 27 Cu    0.01872   -0.00440    0.00284
 28 Cu    0.01558   -0.00195    0.00327
 29 Cu    0.02914    0.00537   -0.00263
 30 Cu    0.00808    0.00010    0.06269
 31 Cu    0.00347   -0.01268    0.03487
 32 Cu    0.02199   -0.00665   -0.02478
 33 Cu   -0.01605   -0.01909   -0.07530
 34 Cu    0.01234   -0.00274   -0.00324
 35 Cu    0.02886    0.00404    0.01700
 36 Cu    0.09748   -0.00185    0.09230
 37 Cu    0.02037   -0.00212    0.00334
 38 Cu    0.00050   -0.00230    0.06265
 39 Cu   -0.00414    0.00728    0.05358
 40 Cu    0.00949   -0.01170   -0.02783
 41 Cu    0.00987    0.00808   -0.05868
 42 Cu   -0.00325    0.01488   -0.04783
 43 Cu    0.00408   -0.00619    0.00927
 44 Cu    0.00443   -0.00821    0.00573
 45 Cu    0.01195   -0.00635    0.00502
 46 Cu    0.02689   -0.00304    0.02489
 47 Cu    0.01047   -0.00772    0.00521
 48 H    -0.01157    0.01044   -0.00086
 49 H    -0.04225   -0.01103   -0.05188
 50 H     0.02889   -0.01642    0.02169
 51 H     0.02619   -0.02443    0.00037
 52 H    -0.65112    0.14641   -0.29645
 53 H     0.01451   -0.00504    0.00199
 54 H    -0.02175    0.00486    0.01321
 55 H     0.02036    0.00420    0.02842
 56 H     0.01443    0.01212    0.06033
 57 H    -0.00041   -0.02399   -0.00115
 58 H    -0.00938   -0.01208   -0.00482
 59 H    -0.00224   -0.00474   -0.00341
 60 H     0.00206   -0.01241    0.00415
 61 H    -0.01453   -0.02417    0.00504
 62 H    -0.00094   -0.02305   -0.00205
 63 H    -0.00820   -0.04275   -0.01123
 64 H     0.00366   -0.04138    0.01323
 65 O     0.05469   -0.02686    0.07594
 66 O     0.03722   -0.03496    0.02279
 67 O    -0.00674   -0.01408    0.00341
 68 O    -0.01453   -0.06291    0.10528
 69 O    -0.02997    0.01526    0.00285
 70 O     0.00360   -0.01196   -0.01068
 71 O     0.00282    0.01071   -0.02128
 72 O    -0.00816    0.00886   -0.01035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180846    1.474196   14.191837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464700    3.694662   14.176460    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747416    1.478130   14.193419    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032349    3.702936   14.201037    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371757    4.431551   16.281073    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059264    2.193780   16.280501    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.805302    4.422105   16.284448    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480643    2.190289   16.284117    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750097    5.924419   14.187536    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032361    8.149344   14.193194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314798    5.921629   14.197582    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598947    8.149251   14.189991    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621239    6.660691   16.282672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331400    8.889655   16.286759    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061609    6.669317   16.284137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319766    1.473126   14.186533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627933    3.706969   14.211586    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.266630    4.433425   16.363280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621908    2.206347   16.276581    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181826    5.919057   14.203855    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461896    8.132566   14.202025    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756279    8.880591   16.270110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491397    6.645744   16.331519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188482    8.876718   16.269501    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288669    1.243838   20.047792    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065879    2.097846   19.092428    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854915    2.100606   20.959076    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911776    4.303118   20.029283    ( 0.0000,  0.0000,  0.0000)
  52 H      2.890287    4.641376   17.551377    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612017    3.586990   20.091949    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017844    4.664043   19.025839    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500552    1.311491   20.866066    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235358    3.459033   20.299906    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456828    5.923237   20.772788    ( 0.0000,  0.0000,  0.0000)
  58 H      6.764580    6.694219   20.973196    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793870    8.730718   20.042432    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999868    8.898279   19.035779    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620326    7.846311   20.449801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971001    8.503104   18.972340    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705909    5.681185   20.465867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628077    7.279304   20.549277    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459938    2.121014   19.995785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878575    4.260840   19.784410    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101813    8.715055   19.928705    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893330    2.165154   21.204521    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073922    6.799929   21.070657    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814882    8.745876   19.992965    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095931    4.476219   19.992905    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174701    6.493201   20.832816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:26  -5.11   +inf  -266.023313    3             
iter:   2  04:40:32  -6.03  -3.78  -266.022957    3             
iter:   3  04:41:37  -6.33  -4.03  -266.022899    3             
iter:   4  04:42:43  -6.40  -4.02  -266.022822    3             
iter:   5  04:43:48  -6.48  -4.24  -266.022733    2             
iter:   6  04:44:54  -6.98  -4.47  -266.022748    3             
iter:   7  04:45:59  -6.88  -4.60  -266.022769    2             
iter:   8  04:47:05  -8.42  -4.76  -266.022759    2             

Converged after 8 iterations.

Dipole moment: (25.281334, 27.218285, -1.125474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.077346
Potential:     +456.989965
External:        +0.000000
XC:            -124.588187
Entropy (-ST):   -0.543512
Local:          +10.924565
--------------------------
Free energy:   -266.294515
Extrapolated:  -266.022759

Fermi level: -3.25083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53076    0.23566
  0   295     -3.41543    0.20959
  0   296     -3.37231    0.19279
  0   297     -3.26420    0.13334

  1   294     -3.63677    0.24484
  1   295     -3.55181    0.23825
  1   296     -3.48241    0.22754
  1   297     -3.37124    0.19231



Forces in eV/Ang:
  0 Cu    0.01058   -0.00040    0.03826
  1 Cu    0.00229   -0.00815    0.04264
  2 Cu   -0.01778    0.00006    0.04035
  3 Cu   -0.00616   -0.00068    0.04812
  4 Cu    0.04523   -0.02130   -0.08663
  5 Cu    0.01290   -0.02555    0.00281
  6 Cu    0.02190    0.02740    0.04263
  7 Cu    0.00135   -0.00235   -0.01540
  8 Cu    0.00666   -0.00261    0.00078
  9 Cu    0.00968   -0.00497    0.00121
 10 Cu    0.00634   -0.00143    0.00145
 11 Cu    0.01239   -0.00362    0.00838
 12 Cu    0.04822   -0.00154   -0.00112
 13 Cu    0.02434   -0.01445   -0.00228
 14 Cu    0.07189   -0.00893    0.00355
 15 Cu    0.02068   -0.02206   -0.00267
 16 Cu   -0.00111    0.00217    0.03102
 17 Cu    0.00364    0.01765    0.03048
 18 Cu    0.00023   -0.00176    0.04954
 19 Cu    0.00153    0.01185    0.04261
 20 Cu    0.00575   -0.00691   -0.01572
 21 Cu    0.02987   -0.01627   -0.06253
 22 Cu    0.00245   -0.00891    0.00013
 23 Cu    0.00800    0.00018    0.00340
 24 Cu    0.00605    0.00338   -0.00270
 25 Cu    0.00816   -0.00115   -0.00175
 26 Cu    0.00616   -0.00233   -0.00120
 27 Cu    0.01876   -0.00534    0.00154
 28 Cu    0.01433   -0.00268    0.00224
 29 Cu    0.02778    0.00409   -0.00352
 30 Cu    0.00825    0.00065    0.06124
 31 Cu    0.00383   -0.01363    0.03415
 32 Cu    0.02235   -0.00595   -0.02562
 33 Cu   -0.01569   -0.01967   -0.07588
 34 Cu    0.01111   -0.00244   -0.00436
 35 Cu    0.02889    0.00487    0.01673
 36 Cu    0.09888   -0.00092    0.09138
 37 Cu    0.02085   -0.00111    0.00360
 38 Cu    0.00066   -0.00286    0.06183
 39 Cu   -0.00427    0.00791    0.05214
 40 Cu    0.00995   -0.01126   -0.02765
 41 Cu    0.00958    0.00800   -0.05762
 42 Cu   -0.00265    0.01465   -0.04691
 43 Cu    0.00574   -0.00631    0.01000
 44 Cu    0.00505   -0.00843    0.00606
 45 Cu    0.01240   -0.00670    0.00332
 46 Cu    0.02758   -0.00301    0.02153
 47 Cu    0.01180   -0.00812    0.00433
 48 H    -0.01362    0.01287   -0.00142
 49 H    -0.04322   -0.01147   -0.05470
 50 H     0.04992   -0.02144    0.01676
 51 H    -0.01115   -0.02837    0.01515
 52 H    -0.65125    0.13984   -0.29939
 53 H     0.01384   -0.00416    0.00138
 54 H    -0.02229    0.00510    0.01279
 55 H     0.01476   -0.01455    0.02110
 56 H     0.02829   -0.04045    0.09617
 57 H     0.00059   -0.02434   -0.00140
 58 H     0.00304   -0.01083   -0.00340
 59 H    -0.00569   -0.00596   -0.00338
 60 H     0.00161   -0.01311    0.00433
 61 H    -0.01400   -0.02471    0.00544
 62 H    -0.00108   -0.02299   -0.00124
 63 H    -0.01324   -0.05347   -0.01404
 64 H     0.00669   -0.04421    0.01464
 65 O     0.05958   -0.02920    0.07937
 66 O     0.05828    0.02765   -0.03622
 67 O    -0.00552   -0.01305    0.00172
 68 O    -0.02613   -0.04295    0.12287
 69 O    -0.04491    0.01437    0.00193
 70 O     0.00696   -0.01330   -0.01196
 71 O     0.00059    0.00978   -0.01924
 72 O    -0.00591    0.02341   -0.00779

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180922    1.474354   14.191949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464745    3.694732   14.176595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747402    1.478303   14.193480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032588    3.702929   14.201010    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372294    4.431831   16.281181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059604    2.193777   16.280692    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.805666    4.422567   16.285064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480940    2.190562   16.284639    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750130    5.924382   14.187890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032477    8.149561   14.193049    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314826    5.921738   14.197488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598997    8.149417   14.189889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621408    6.660886   16.282707    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331537    8.889716   16.286774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061797    6.669656   16.284103    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319824    1.473224   14.186530    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628080    3.707043   14.211683    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.267563    4.433647   16.364267    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621980    2.206472   16.276634    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181748    5.919047   14.203966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461914    8.132756   14.201775    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756313    8.880809   16.270069    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491257    6.646866   16.330911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188475    8.877077   16.269500    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288830    1.243556   20.047938    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065404    2.097451   19.092536    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855229    2.100220   20.958549    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912017    4.302418   20.029001    ( 0.0000,  0.0000,  0.0000)
  52 H      2.887154    4.633285   17.551584    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613065    3.586760   20.091866    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016583    4.664383   19.025619    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500972    1.310946   20.865211    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235933    3.459144   20.300048    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456538    5.922674   20.772894    ( 0.0000,  0.0000,  0.0000)
  58 H      6.763943    6.693619   20.972990    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793825    8.730535   20.042260    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000058    8.897399   19.035750    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619838    7.845498   20.449857    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971061    8.502241   18.972330    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705895    5.680397   20.465410    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627715    7.278276   20.549570    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460895    2.120606   19.996712    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878774    4.260060   19.785488    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101621    8.714321   19.928756    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893275    2.164047   21.203715    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073284    6.799718   21.070734    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814846    8.745184   19.992782    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096235    4.476424   19.992267    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174463    6.492663   20.832687    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:37  -5.03   +inf  -266.024551    3             
iter:   2  04:52:42  -6.17  -3.87  -266.024229    3             
iter:   3  04:53:48  -6.39  -4.08  -266.024160    3             
iter:   4  04:54:53  -6.45  -4.08  -266.024117    3             
iter:   5  04:55:58  -6.52  -4.28  -266.024079    2             
iter:   6  04:57:04  -6.94  -4.53  -266.024087    2             
iter:   7  04:58:09  -6.81  -4.67  -266.024092    2             
iter:   8  04:59:15  -8.05  -4.77  -266.024083    2             

Converged after 8 iterations.

Dipole moment: (25.316789, 27.246113, -1.125711) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.941201
Potential:     +456.879274
External:        +0.000000
XC:            -124.605509
Entropy (-ST):   -0.543523
Local:          +10.915114
--------------------------
Free energy:   -266.295844
Extrapolated:  -266.024083

Fermi level: -3.25132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53122    0.23566
  0   295     -3.41599    0.20961
  0   296     -3.37300    0.19287
  0   297     -3.26467    0.13333

  1   294     -3.63703    0.24483
  1   295     -3.55223    0.23824
  1   296     -3.48301    0.22757
  1   297     -3.37164    0.19227



Forces in eV/Ang:
  0 Cu    0.01086   -0.00126    0.03830
  1 Cu    0.00220   -0.00686    0.04124
  2 Cu   -0.01750   -0.00081    0.04060
  3 Cu   -0.00553    0.00037    0.04686
  4 Cu    0.04523   -0.02084   -0.08764
  5 Cu    0.01305   -0.02569    0.00198
  6 Cu    0.02255    0.02861    0.04162
  7 Cu    0.00136   -0.00315   -0.01613
  8 Cu    0.00558   -0.00159    0.00183
  9 Cu    0.00816   -0.00545    0.00025
 10 Cu    0.00645   -0.00171    0.00176
 11 Cu    0.01214   -0.00340    0.00969
 12 Cu    0.04810   -0.00333   -0.00247
 13 Cu    0.02714   -0.01456   -0.00345
 14 Cu    0.07121   -0.00886    0.00307
 15 Cu    0.01838   -0.02197   -0.00484
 16 Cu   -0.00158    0.00321    0.02999
 17 Cu    0.00317    0.01629    0.03104
 18 Cu    0.00097   -0.00104    0.04820
 19 Cu    0.00164    0.01045    0.04322
 20 Cu    0.00580   -0.00791   -0.01720
 21 Cu    0.03030   -0.01480   -0.06514
 22 Cu    0.00233   -0.00807   -0.00091
 23 Cu    0.00724    0.00040    0.00141
 24 Cu    0.00710    0.00389   -0.00362
 25 Cu    0.01000   -0.00097   -0.00289
 26 Cu    0.00528   -0.00213   -0.00105
 27 Cu    0.01946   -0.00450   -0.00009
 28 Cu    0.01626   -0.00043    0.00184
 29 Cu    0.02773    0.00466   -0.00604
 30 Cu    0.00769   -0.00035    0.06190
 31 Cu    0.00328   -0.01212    0.03316
 32 Cu    0.02224   -0.00648   -0.02580
 33 Cu   -0.01604   -0.01861   -0.07548
 34 Cu    0.01271   -0.00277   -0.00326
 35 Cu    0.03015    0.00405    0.01727
 36 Cu    0.09770   -0.00208    0.08889
 37 Cu    0.02021   -0.00219    0.00404
 38 Cu    0.00042   -0.00191    0.06108
 39 Cu   -0.00391    0.00680    0.05247
 40 Cu    0.00914   -0.01265   -0.02926
 41 Cu    0.01049    0.00687   -0.05965
 42 Cu   -0.00300    0.01563   -0.04815
 43 Cu    0.00510   -0.00687    0.00920
 44 Cu    0.00434   -0.00768    0.00486
 45 Cu    0.01282   -0.00594    0.00191
 46 Cu    0.02643   -0.00215    0.01929
 47 Cu    0.00998   -0.00640    0.00347
 48 H    -0.00395   -0.00221    0.00114
 49 H    -0.01965   -0.01035   -0.00190
 50 H     0.03984   -0.02375    0.01981
 51 H    -0.02383   -0.03108    0.02220
 52 H    -0.65136    0.13140   -0.30147
 53 H     0.01490   -0.00162    0.00123
 54 H    -0.02363    0.00763    0.00184
 55 H     0.00615   -0.03671    0.01207
 56 H     0.03384   -0.06888    0.11584
 57 H    -0.00500   -0.01031    0.00357
 58 H     0.00328   -0.00940   -0.00285
 59 H    -0.00592   -0.00706   -0.00346
 60 H     0.00223   -0.01305   -0.00089
 61 H    -0.01380   -0.02354    0.00556
 62 H    -0.00083   -0.02266    0.00148
 63 H    -0.01071   -0.04853   -0.01000
 64 H    -0.00204   -0.03068    0.01032
 65 O     0.02633   -0.01416    0.02732
 66 O     0.06343    0.06122   -0.06600
 67 O    -0.00297   -0.01590   -0.00138
 68 O    -0.00666   -0.01820    0.13037
 69 O    -0.04022   -0.00159   -0.00237
 70 O     0.00520   -0.01429   -0.00722
 71 O    -0.00133    0.00401   -0.00389
 72 O    -0.00150    0.00588   -0.00488

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181031    1.474563   14.192107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464799    3.694816   14.176740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747392    1.478513   14.193577    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032852    3.702934   14.201021    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372931    4.432150   16.281308    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060031    2.193803   16.280919    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.806065    4.423154   16.285866    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481297    2.190912   16.285271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750165    5.924346   14.188289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032614    8.149823   14.192866    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314878    5.921870   14.197382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599054    8.149611   14.189767    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621628    6.661123   16.282757    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331718    8.889825   16.286811    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062015    6.670063   16.284057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319901    1.473344   14.186541    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628287    3.707132   14.211827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.268708    4.433913   16.365464    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622083    2.206631   16.276731    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181669    5.919024   14.204103    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461937    8.132998   14.201455    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756375    8.881100   16.270021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.491086    6.648236   16.330140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188463    8.877555   16.269521    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288993    1.243247   20.048099    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064806    2.096951   19.092602    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856016    2.099607   20.957770    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911697    4.301470   20.028974    ( 0.0000,  0.0000,  0.0000)
  52 H      2.883258    4.623139   17.551681    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614307    3.586480   20.091743    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015017    4.664809   19.025364    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501409    1.309921   20.863959    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236804    3.458357   20.300815    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456194    5.921983   20.773022    ( 0.0000,  0.0000,  0.0000)
  58 H      6.763376    6.692910   20.972759    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793696    8.730251   20.042039    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000276    8.896291   19.035704    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619248    7.844489   20.449935    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971130    8.501169   18.972324    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705783    5.679206   20.464822    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627335    7.276979   20.549960    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462195    2.120052   19.997936    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879384    4.260192   19.785680    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101414    8.713429   19.928794    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892998    2.163024   21.202942    ( 0.0000,  0.0000,  0.0000)
  69 O      0.072224    6.799459   21.070806    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814851    8.744287   19.992525    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096546    4.476653   19.991532    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174192    6.492253   20.832561    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:00:59  -4.86   +inf  -266.026623    3             
iter:   2  05:02:04  -6.23  -3.97  -266.026257    2             
iter:   3  05:03:10  -6.30  -4.02  -266.026090    2             
iter:   4  05:04:15  -5.49  -4.09  -266.026150    2             
iter:   5  05:05:20  -6.30  -4.27  -266.025943    2             
iter:   6  05:06:26  -6.74  -4.51  -266.025925    2             
iter:   7  05:07:31  -6.82  -4.63  -266.025937    2             
iter:   8  05:08:37  -8.01  -4.77  -266.025937    2             

Converged after 8 iterations.

Dipole moment: (25.376936, 27.274755, -1.125565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.062753
Potential:     +456.968542
External:        +0.000000
XC:            -124.565044
Entropy (-ST):   -0.543522
Local:          +10.905079
--------------------------
Free energy:   -266.297698
Extrapolated:  -266.025937

Fermi level: -3.25112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53088    0.23564
  0   295     -3.41588    0.20964
  0   296     -3.37299    0.19296
  0   297     -3.26454    0.13337

  1   294     -3.63647    0.24481
  1   295     -3.55190    0.23823
  1   296     -3.48286    0.22758
  1   297     -3.37140    0.19225



Forces in eV/Ang:
  0 Cu    0.01084   -0.00122    0.03696
  1 Cu    0.00239   -0.00725    0.04168
  2 Cu   -0.01798   -0.00080    0.03924
  3 Cu   -0.00630    0.00018    0.04711
  4 Cu    0.04558   -0.01971   -0.08586
  5 Cu    0.01244   -0.02466    0.00245
  6 Cu    0.02281    0.02927    0.04258
  7 Cu    0.00168   -0.00146   -0.01562
  8 Cu    0.00693   -0.00192    0.00218
  9 Cu    0.01045   -0.00379    0.00109
 10 Cu    0.00697   -0.00099    0.00302
 11 Cu    0.01057   -0.00148    0.01126
 12 Cu    0.04685   -0.00197   -0.00465
 13 Cu    0.02444   -0.01240   -0.00368
 14 Cu    0.07220   -0.00631    0.00072
 15 Cu    0.02044   -0.02135   -0.00546
 16 Cu   -0.00073    0.00341    0.03015
 17 Cu    0.00337    0.01635    0.02918
 18 Cu    0.00022   -0.00066    0.04857
 19 Cu    0.00191    0.01085    0.04078
 20 Cu    0.00628   -0.00798   -0.01665
 21 Cu    0.02943   -0.01616   -0.06185
 22 Cu    0.00253   -0.00941   -0.00008
 23 Cu    0.00821   -0.00026    0.00301
 24 Cu    0.00595    0.00197   -0.00111
 25 Cu    0.00894   -0.00170   -0.00011
 26 Cu    0.00595   -0.00370    0.00074
 27 Cu    0.01903   -0.00563   -0.00262
 28 Cu    0.01470   -0.00206   -0.00026
 29 Cu    0.02714    0.00350   -0.00715
 30 Cu    0.00817   -0.00047    0.06037
 31 Cu    0.00387   -0.01242    0.03354
 32 Cu    0.02263   -0.00522   -0.02525
 33 Cu   -0.01630   -0.01832   -0.07535
 34 Cu    0.01151   -0.00169   -0.00365
 35 Cu    0.02928    0.00566    0.01773
 36 Cu    0.09802   -0.00040    0.08733
 37 Cu    0.02125   -0.00027    0.00348
 38 Cu    0.00033   -0.00177    0.06075
 39 Cu   -0.00440    0.00660    0.05060
 40 Cu    0.00929   -0.01310   -0.02785
 41 Cu    0.01004    0.00542   -0.05702
 42 Cu   -0.00238    0.01519   -0.04619
 43 Cu    0.00629   -0.00710    0.01096
 44 Cu    0.00440   -0.00794    0.00656
 45 Cu    0.01371   -0.00553    0.00013
 46 Cu    0.02683   -0.00166    0.01431
 47 Cu    0.01137   -0.00667    0.00152
 48 H     0.01109   -0.02548    0.00441
 49 H     0.01308   -0.00753    0.07032
 50 H     0.00203   -0.02116    0.03064
 51 H     0.00527   -0.02935    0.01485
 52 H    -0.65250    0.12411   -0.30234
 53 H     0.01473    0.00063    0.00183
 54 H    -0.02281    0.01008   -0.01031
 55 H     0.00188   -0.04243    0.00975
 56 H     0.02119   -0.04405    0.09911
 57 H    -0.01381    0.01098    0.01122
 58 H    -0.01097   -0.00839   -0.00360
 59 H    -0.00270   -0.00778   -0.00346
 60 H     0.00308   -0.01160   -0.00898
 61 H    -0.01332   -0.02021    0.00528
 62 H    -0.00057   -0.02161    0.00372
 63 H    -0.00154   -0.02904    0.00019
 64 H    -0.01768   -0.00688    0.00189
 65 O    -0.02825    0.01239   -0.05594
 66 O     0.04383    0.03391   -0.04392
 67 O    -0.00213   -0.01872   -0.00199
 68 O     0.03630   -0.00668    0.12422
 69 O    -0.01376   -0.02579   -0.00839
 70 O    -0.00215   -0.00902    0.00402
 71 O    -0.00029   -0.00207    0.01483
 72 O     0.00499   -0.04270   -0.00305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181197    1.474828   14.192327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464893    3.694936   14.176906    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747392    1.478777   14.193734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033126    3.702977   14.201091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373670    4.432534   16.281432    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060526    2.193888   16.281189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.806521    4.423913   16.286845    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481751    2.191366   16.286032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750213    5.924302   14.188762    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032761    8.150110   14.192672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314945    5.922020   14.197300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599129    8.149817   14.189645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621906    6.661394   16.282792    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331933    8.889972   16.286848    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062264    6.670534   16.283984    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319983    1.473502   14.186566    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628553    3.707260   14.212032    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.270099    4.434252   16.366881    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622237    2.206852   16.276873    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181605    5.918983   14.204295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461968    8.133296   14.201079    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756481    8.881480   16.269944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490887    6.649891   16.329127    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188466    8.878166   16.269547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289357    1.242605   20.048316    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064487    2.096364   19.093551    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856875    2.098754   20.956809    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911096    4.300258   20.029165    ( 0.0000,  0.0000,  0.0000)
  52 H      2.878452    4.610528   17.551629    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615771    3.586168   20.091581    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013103    4.665371   19.024915    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501812    1.308252   20.862180    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237855    3.456838   20.302071    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455670    5.921416   20.773273    ( 0.0000,  0.0000,  0.0000)
  58 H      6.762707    6.692084   20.972489    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793503    8.729832   20.041757    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000535    8.894934   19.035531    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618543    7.843289   20.450036    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971213    8.499863   18.972354    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705673    5.677788   20.464212    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626732    7.275666   20.550354    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463197    2.119667   19.998434    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880214    4.261042   19.785118    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101197    8.712313   19.928808    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893016    2.162243   21.202068    ( 0.0000,  0.0000,  0.0000)
  69 O      0.071011    6.798830   21.070795    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814807    8.743203   19.992318    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096874    4.476832   19.990925    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173969    6.491371   20.832464    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:21  -4.71   +inf  -266.029960    3             
iter:   2  05:11:26  -5.48  -3.64  -266.029251    3             
iter:   3  05:12:32  -6.17  -3.71  -266.028594    2             
iter:   4  05:13:37  -5.44  -3.99  -266.028449    3             
iter:   5  05:14:43  -6.32  -4.17  -266.028264    2             
iter:   6  05:15:48  -6.61  -4.36  -266.028219    2             
iter:   7  05:16:53  -6.36  -4.55  -266.028256    2             
iter:   8  05:17:59  -7.62  -4.68  -266.028236    2             

Converged after 8 iterations.

Dipole moment: (25.437548, 27.307322, -1.124083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.282825
Potential:     +457.126622
External:        +0.000000
XC:            -124.500501
Entropy (-ST):   -0.543540
Local:          +10.900239
--------------------------
Free energy:   -266.300005
Extrapolated:  -266.028236

Fermi level: -3.25017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52977    0.23562
  0   295     -3.41502    0.20967
  0   296     -3.37232    0.19308
  0   297     -3.26359    0.13338

  1   294     -3.63499    0.24478
  1   295     -3.55079    0.23821
  1   296     -3.48201    0.22760
  1   297     -3.37033    0.19220



Forces in eV/Ang:
  0 Cu    0.01075   -0.00044    0.03822
  1 Cu    0.00163   -0.00669    0.04031
  2 Cu   -0.01711   -0.00015    0.04015
  3 Cu   -0.00520    0.00031    0.04570
  4 Cu    0.04528   -0.02024   -0.08648
  5 Cu    0.01369   -0.02446    0.00066
  6 Cu    0.02285    0.02990    0.04091
  7 Cu    0.00024   -0.00242   -0.01694
  8 Cu    0.00742    0.00016    0.00242
  9 Cu    0.00964   -0.00389    0.00035
 10 Cu    0.00650   -0.00084    0.00234
 11 Cu    0.00886   -0.00098    0.01227
 12 Cu    0.04579   -0.00288   -0.00549
 13 Cu    0.02607   -0.01155   -0.00606
 14 Cu    0.07370   -0.00403   -0.00048
 15 Cu    0.01872   -0.02166   -0.00892
 16 Cu   -0.00165    0.00294    0.02950
 17 Cu    0.00321    0.01570    0.03097
 18 Cu    0.00102   -0.00150    0.04790
 19 Cu    0.00147    0.01013    0.04340
 20 Cu    0.00550   -0.00841   -0.01812
 21 Cu    0.02866   -0.01429   -0.06364
 22 Cu    0.00278   -0.00840   -0.00035
 23 Cu    0.00663   -0.00055    0.00111
 24 Cu    0.00587    0.00240   -0.00382
 25 Cu    0.01048   -0.00155   -0.00227
 26 Cu    0.00503   -0.00398   -0.00041
 27 Cu    0.02072   -0.00613   -0.00253
 28 Cu    0.01584   -0.00061   -0.00057
 29 Cu    0.02465    0.00278   -0.00778
 30 Cu    0.00740    0.00008    0.06158
 31 Cu    0.00351   -0.01179    0.03203
 32 Cu    0.02296   -0.00577   -0.02631
 33 Cu   -0.01554   -0.01800   -0.07461
 34 Cu    0.01220   -0.00188   -0.00347
 35 Cu    0.03164    0.00527    0.01856
 36 Cu    0.09609    0.00034    0.08458
 37 Cu    0.02122   -0.00013    0.00080
 38 Cu    0.00044   -0.00231    0.06027
 39 Cu   -0.00380    0.00648    0.05265
 40 Cu    0.00937   -0.01403   -0.02961
 41 Cu    0.01097    0.00494   -0.05867
 42 Cu   -0.00188    0.01648   -0.04608
 43 Cu    0.00678   -0.00826    0.00974
 44 Cu    0.00500   -0.00703    0.00306
 45 Cu    0.01378   -0.00471    0.00043
 46 Cu    0.02691   -0.00230    0.01401
 47 Cu    0.01073   -0.00496    0.00096
 48 H     0.01419   -0.03012    0.00506
 49 H     0.01633   -0.00686    0.07475
 50 H    -0.02759   -0.01680    0.03921
 51 H     0.05749   -0.02351   -0.00284
 52 H    -0.65237    0.11398   -0.30300
 53 H     0.01257   -0.00043    0.00255
 54 H    -0.02064    0.00966   -0.00612
 55 H     0.01103   -0.01424    0.02045
 56 H    -0.00396    0.02407    0.05209
 57 H    -0.01643    0.01555    0.01349
 58 H    -0.02885   -0.00936   -0.00503
 59 H     0.00015   -0.00888   -0.00318
 60 H     0.00276   -0.01230   -0.01014
 61 H    -0.01290   -0.01753    0.00512
 62 H    -0.00075   -0.02157    0.00278
 63 H     0.00379   -0.01563    0.00673
 64 H    -0.02231   -0.00008   -0.00076
 65 O    -0.03548    0.01668   -0.06066
 66 O     0.01372   -0.05199    0.02616
 67 O    -0.00266   -0.01886    0.00191
 68 O     0.05187   -0.03392    0.10380
 69 O     0.01019   -0.02694   -0.00776
 70 O    -0.00615   -0.00298    0.00822
 71 O     0.00166   -0.00327    0.01526
 72 O     0.00313   -0.06434   -0.00453

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181438    1.475190   14.192625    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465018    3.695096   14.177084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747399    1.479104   14.193953    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033387    3.703070   14.201246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374514    4.432976   16.281538    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061124    2.194056   16.281478    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807071    4.424895   16.287998    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482293    2.191934   16.286898    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750256    5.924246   14.189291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032921    8.150435   14.192426    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315053    5.922193   14.197214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599214    8.150032   14.189506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622276    6.661701   16.282813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332205    8.890185   16.286881    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062513    6.671069   16.283869    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320082    1.473703   14.186612    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628926    3.707426   14.212322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.271742    4.434687   16.368503    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622453    2.207147   16.277029    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181568    5.918905   14.204533    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462019    8.133668   14.200593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756641    8.881971   16.269837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490663    6.651850   16.327845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188482    8.878954   16.269573    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290006    1.241500   20.048604    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064541    2.095684   19.095599    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857370    2.097676   20.955729    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910972    4.298831   20.029359    ( 0.0000,  0.0000,  0.0000)
  52 H      2.872562    4.594962   17.551377    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617450    3.585803   20.091383    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010819    4.666086   19.024308    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502320    1.306246   20.859902    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238728    3.455515   20.303135    ( 0.0000,  0.0000,  0.0000)
  57 H      0.454894    5.921067   20.773699    ( 0.0000,  0.0000,  0.0000)
  58 H      6.761646    6.691109   20.972150    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793276    8.729226   20.041404    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000833    8.893275   19.035191    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617707    7.841901   20.450164    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971311    8.498281   18.972413    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705644    5.676306   20.463674    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625800    7.274433   20.550713    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463745    2.119541   19.998008    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880827    4.261415   19.784745    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100960    8.710931   19.928849    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893623    2.161322   21.200693    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069984    6.797756   21.070699    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814641    8.741978   19.992229    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097246    4.476935   19.990477    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173772    6.489603   20.832377    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:32  -4.48   +inf  -266.034450    2             
iter:   2  05:23:37  -5.21  -3.51  -266.032927    2             
iter:   3  05:24:43  -5.92  -3.60  -266.031630    2             
iter:   4  05:25:48  -5.01  -3.91  -266.031470    2             
iter:   5  05:26:53  -6.20  -4.11  -266.031079    2             
iter:   6  05:27:59  -6.25  -4.27  -266.030994    2             
iter:   7  05:29:04  -6.17  -4.46  -266.031081    2             
iter:   8  05:30:10  -7.49  -4.59  -266.031080    2             

Converged after 8 iterations.

Dipole moment: (25.475920, 27.336317, -1.123351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.568672
Potential:     +457.358414
External:        +0.000000
XC:            -124.452743
Entropy (-ST):   -0.543482
Local:          +10.903661
--------------------------
Free energy:   -266.302822
Extrapolated:  -266.031080

Fermi level: -3.24900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52837    0.23558
  0   295     -3.41391    0.20969
  0   296     -3.37136    0.19317
  0   297     -3.26237    0.13334

  1   294     -3.63336    0.24476
  1   295     -3.54945    0.23819
  1   296     -3.48085    0.22760
  1   297     -3.36910    0.19218



Forces in eV/Ang:
  0 Cu    0.01115   -0.00151    0.03745
  1 Cu    0.00182   -0.00748    0.04303
  2 Cu   -0.01779   -0.00112    0.03988
  3 Cu   -0.00615    0.00019    0.04849
  4 Cu    0.04587   -0.01828   -0.08342
  5 Cu    0.01235   -0.02334    0.00237
  6 Cu    0.02337    0.03103    0.04412
  7 Cu    0.00122   -0.00006   -0.01528
  8 Cu    0.00744   -0.00189    0.00233
  9 Cu    0.01241   -0.00207    0.00038
 10 Cu    0.00779   -0.00057    0.00308
 11 Cu    0.00867    0.00084    0.01372
 12 Cu    0.04385   -0.00157   -0.00479
 13 Cu    0.02278   -0.00921   -0.00397
 14 Cu    0.07495   -0.00416    0.00070
 15 Cu    0.02148   -0.01863   -0.00322
 16 Cu   -0.00050    0.00439    0.03148
 17 Cu    0.00319    0.01595    0.02952
 18 Cu   -0.00030    0.00014    0.05035
 19 Cu    0.00181    0.01096    0.04036
 20 Cu    0.00654   -0.00860   -0.01658
 21 Cu    0.02769   -0.01640   -0.05847
 22 Cu    0.00310   -0.01025    0.00123
 23 Cu    0.00867   -0.00059    0.00222
 24 Cu    0.00527    0.00010   -0.00008
 25 Cu    0.00883   -0.00263    0.00147
 26 Cu    0.00638   -0.00486    0.00224
 27 Cu    0.01885   -0.00707   -0.00081
 28 Cu    0.01364   -0.00208   -0.00003
 29 Cu    0.02605    0.00213   -0.00427
 30 Cu    0.00768   -0.00133    0.06104
 31 Cu    0.00428   -0.01207    0.03520
 32 Cu    0.02354   -0.00411   -0.02355
 33 Cu   -0.01621   -0.01741   -0.07373
 34 Cu    0.01149   -0.00025   -0.00299
 35 Cu    0.02848    0.00631    0.01826
 36 Cu    0.09531   -0.00062    0.08814
 37 Cu    0.02187    0.00168    0.00064
 38 Cu    0.00062   -0.00100    0.06218
 39 Cu   -0.00415    0.00597    0.05097
 40 Cu    0.00949   -0.01471   -0.02657
 41 Cu    0.01009    0.00270   -0.05478
 42 Cu   -0.00128    0.01593   -0.04364
 43 Cu    0.00765   -0.00733    0.01083
 44 Cu    0.00378   -0.00735    0.00623
 45 Cu    0.01542   -0.00376    0.00348
 46 Cu    0.02622    0.00138    0.01022
 47 Cu    0.01195   -0.00528    0.00230
 48 H    -0.00053   -0.00734    0.00100
 49 H    -0.01811   -0.00897   -0.00650
 50 H    -0.01810   -0.01504    0.03772
 51 H     0.08390   -0.01582   -0.01604
 52 H    -0.65546    0.09959   -0.30306
 53 H     0.00785   -0.00384    0.00222
 54 H    -0.01763    0.00579    0.01411
 55 H     0.02655    0.02589    0.03610
 56 H    -0.02022    0.07500    0.01422
 57 H    -0.00773   -0.00685    0.00620
 58 H    -0.03125   -0.01143   -0.00567
 59 H    -0.00020   -0.01069   -0.00284
 60 H     0.00026   -0.01588   -0.00038
 61 H    -0.01213   -0.01725    0.00530
 62 H    -0.00129   -0.02165    0.00138
 63 H    -0.00150   -0.02320    0.00298
 64 H    -0.00629   -0.02290    0.00659
 65 O     0.01761   -0.00918    0.02472
 66 O     0.00314   -0.11400    0.06922
 67 O    -0.00450   -0.01500    0.00462
 68 O     0.02242   -0.07402    0.09336
 69 O     0.00334    0.00208    0.00002
 70 O    -0.00188    0.00033   -0.00135
 71 O     0.00103    0.00083   -0.00419
 72 O    -0.00664   -0.02964   -0.00764

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181777    1.475629   14.193022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465234    3.695336   14.177273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747438    1.479512   14.194268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033631    3.703257   14.201531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375452    4.433513   16.281638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061789    2.194369   16.281834    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807767    4.426132   16.289371    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483001    2.192703   16.288010    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750332    5.924173   14.189912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033084    8.150762   14.192188    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315179    5.922371   14.197198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599338    8.150243   14.189401    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622727    6.662033   16.282851    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332510    8.890454   16.286923    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062795    6.671670   16.283770    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320190    1.473984   14.186697    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.629370    3.707660   14.212711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.273668    4.435218   16.370429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622760    2.207565   16.277202    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181582    5.918801   14.204852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462073    8.134122   14.200038    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756897    8.882613   16.269752    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490406    6.654229   16.326186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188543    8.879950   16.269627    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290740    1.240249   20.048897    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064412    2.094849   19.097477    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857596    2.096340   20.954417    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911943    4.297293   20.029330    ( 0.0000,  0.0000,  0.0000)
  52 H      2.865251    4.575591   17.550857    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619297    3.585307   20.091133    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008135    4.666921   19.023890    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503253    1.304565   20.857234    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239061    3.455411   20.303180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453969    5.920563   20.774204    ( 0.0000,  0.0000,  0.0000)
  58 H      6.760049    6.689912   20.971713    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792994    8.728337   20.040961    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001125    8.891176   19.034821    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616720    7.840280   20.450329    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971418    8.496351   18.972479    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705621    5.674602   20.463161    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624761    7.272863   20.551164    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464741    2.119245   19.998044    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880957    4.260024   19.785421    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100663    8.709287   19.928979    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894411    2.159455   21.198400    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069057    6.796679   21.070644    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814392    8.740624   19.992095    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097647    4.477021   19.989868    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173422    6.487372   20.832246    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:41  -4.30   +inf  -266.038707    3             
iter:   2  05:34:46  -5.47  -3.55  -266.036339    3             
iter:   3  05:35:52  -5.57  -3.68  -266.035591    3             
iter:   4  05:36:57  -5.57  -3.78  -266.035100    3             
iter:   5  05:38:03  -5.69  -3.98  -266.034983    3             
iter:   6  05:39:08  -6.38  -4.13  -266.034894    3             
iter:   7  05:40:13  -5.87  -4.30  -266.034953    2             
iter:   8  05:41:19  -7.20  -4.46  -266.034948    2             
iter:   9  05:42:24  -6.26  -4.49  -266.034880    2             
iter:  10  05:43:30  -7.70  -4.62  -266.034877    2             

Converged after 10 iterations.

Dipole moment: (25.503012, 27.368744, -1.122636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.393200
Potential:     +457.212121
External:        +0.000000
XC:            -124.496127
Entropy (-ST):   -0.543443
Local:          +10.914050
--------------------------
Free energy:   -266.306599
Extrapolated:  -266.034877

Fermi level: -3.24847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52770    0.23556
  0   295     -3.41343    0.20971
  0   296     -3.37114    0.19331
  0   297     -3.26170    0.13326

  1   294     -3.63236    0.24473
  1   295     -3.54868    0.23817
  1   296     -3.48043    0.22762
  1   297     -3.36843    0.19212



Forces in eV/Ang:
  0 Cu    0.01105   -0.00040    0.03793
  1 Cu    0.00159   -0.00780    0.04201
  2 Cu   -0.01770   -0.00016    0.04015
  3 Cu   -0.00573   -0.00053    0.04723
  4 Cu    0.04619   -0.01964   -0.08267
  5 Cu    0.01297   -0.02253    0.00116
  6 Cu    0.02385    0.03117    0.04388
  7 Cu    0.00049   -0.00032   -0.01533
  8 Cu    0.00741   -0.00101    0.00190
  9 Cu    0.01235   -0.00282    0.00073
 10 Cu    0.00828   -0.00101    0.00296
 11 Cu    0.00801    0.00043    0.01430
 12 Cu    0.04135   -0.00182   -0.00170
 13 Cu    0.02363   -0.00754   -0.00403
 14 Cu    0.07512   -0.00268    0.00349
 15 Cu    0.02170   -0.01658   -0.00384
 16 Cu   -0.00084    0.00373    0.03084
 17 Cu    0.00306    0.01624    0.03034
 18 Cu    0.00029   -0.00087    0.04965
 19 Cu    0.00199    0.01110    0.04195
 20 Cu    0.00641   -0.00795   -0.01724
 21 Cu    0.02738   -0.01517   -0.05860
 22 Cu    0.00324   -0.00990    0.00158
 23 Cu    0.00796    0.00042    0.00140
 24 Cu    0.00552    0.00125   -0.00085
 25 Cu    0.00989   -0.00147   -0.00010
 26 Cu    0.00521   -0.00420    0.00201
 27 Cu    0.01931   -0.00610    0.00201
 28 Cu    0.01386   -0.00147    0.00191
 29 Cu    0.02423    0.00260   -0.00304
 30 Cu    0.00765   -0.00050    0.06158
 31 Cu    0.00411   -0.01267    0.03381
 32 Cu    0.02393   -0.00413   -0.02352
 33 Cu   -0.01636   -0.01808   -0.07258
 34 Cu    0.01194   -0.00092   -0.00301
 35 Cu    0.02965    0.00527    0.01832
 36 Cu    0.09495   -0.00134    0.08909
 37 Cu    0.02118    0.00211    0.00414
 38 Cu    0.00037   -0.00175    0.06142
 39 Cu   -0.00421    0.00651    0.05209
 40 Cu    0.00893   -0.01479   -0.02762
 41 Cu    0.01107    0.00282   -0.05521
 42 Cu   -0.00100    0.01711   -0.04291
 43 Cu    0.00781   -0.00691    0.00984
 44 Cu    0.00459   -0.00564    0.00393
 45 Cu    0.01604   -0.00288    0.00480
 46 Cu    0.02697    0.00264    0.01122
 47 Cu    0.01178   -0.00429    0.00432
 48 H    -0.01208    0.01058   -0.00283
 49 H    -0.03742   -0.01010   -0.05665
 50 H     0.01392   -0.01694    0.03198
 51 H     0.04756   -0.00962   -0.01007
 52 H    -0.65334    0.08789   -0.30718
 53 H     0.00195   -0.00489    0.00169
 54 H    -0.01429    0.00346    0.02405
 55 H     0.02465    0.02359    0.03741
 56 H    -0.00669    0.04450    0.02907
 57 H     0.00239   -0.02848   -0.00169
 58 H    -0.01340   -0.01079   -0.00407
 59 H    -0.00076   -0.01199   -0.00258
 60 H    -0.00259   -0.01788    0.00789
 61 H    -0.01054   -0.01733    0.00582
 62 H    -0.00175   -0.01925    0.00375
 63 H    -0.00953   -0.03697   -0.00337
 64 H     0.01070   -0.04438    0.01328
 65 O     0.05565   -0.02948    0.07629
 66 O     0.02828   -0.07760    0.03387
 67 O    -0.00537   -0.01150    0.00022
 68 O    -0.00756   -0.07159    0.11576
 69 O    -0.02932    0.02804    0.00568
 70 O     0.00098    0.00279   -0.01183
 71 O    -0.00120    0.00550   -0.01418
 72 O    -0.01368    0.01074   -0.00980

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182226    1.476171   14.193524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465549    3.695647   14.177479    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747525    1.480001   14.194690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033843    3.703539   14.201973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376443    4.434150   16.281798    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062549    2.194878   16.282268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.808636    4.427661   16.291029    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483901    2.193743   16.289398    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750433    5.924103   14.190619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033259    8.151116   14.191946    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315349    5.922582   14.197231    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599484    8.150464   14.189333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623279    6.662416   16.282973    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332858    8.890801   16.287021    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063081    6.672350   16.283715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320319    1.474339   14.186830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.629920    3.707943   14.213210    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.275884    4.435840   16.372689    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623156    2.208129   16.277470    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181661    5.918681   14.205241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462152    8.134695   14.199371    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757275    8.883436   16.269724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.490144    6.657065   16.324164    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188658    8.881190   16.269760    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291336    1.239208   20.049105    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063671    2.093814   19.098094    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858218    2.094656   20.952642    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913357    4.295774   20.029209    ( 0.0000,  0.0000,  0.0000)
  52 H      2.856403    4.551871   17.549943    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621191    3.584644   20.090808    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005081    4.667847   19.023899    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504621    1.303172   20.854063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239075    3.456010   20.302325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453089    5.919427   20.774625    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758234    6.688479   20.971200    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792630    8.727081   20.040416    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001342    8.888538   19.034582    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615596    7.838392   20.450548    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971527    8.494076   18.972599    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705437    5.672357   20.462542    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623968    7.270454   20.551857    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467066    2.118321   19.999690    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881063    4.257465   19.786486    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100280    8.707422   19.929117    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894764    2.156562   21.195451    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067542    6.796158   21.070755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814103    8.739157   19.991681    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098017    4.477190   19.988872    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172748    6.485469   20.832017    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:14  -4.23   +inf  -266.043465    3             
iter:   2  05:46:19  -5.20  -3.45  -266.041567    3             
iter:   3  05:47:25  -5.62  -3.54  -266.040827    3             
iter:   4  05:48:30  -5.60  -3.67  -266.040234    3             
iter:   5  05:49:36  -5.73  -3.88  -266.039922    3             
iter:   6  05:50:41  -6.28  -4.01  -266.039859    3             
iter:   7  05:51:46  -6.12  -4.25  -266.039968    2             
iter:   8  05:52:52  -7.06  -4.33  -266.039919    2             
iter:   9  05:53:57  -6.49  -4.37  -266.039861    2             
iter:  10  05:55:03  -7.65  -4.60  -266.039864    2             

Converged after 10 iterations.

Dipole moment: (25.568093, 27.396612, -1.124059) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.216911
Potential:     +457.084574
External:        +0.000000
XC:            -124.549647
Entropy (-ST):   -0.543361
Local:          +10.913800
--------------------------
Free energy:   -266.311544
Extrapolated:  -266.039864

Fermi level: -3.24938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52833    0.23553
  0   295     -3.41442    0.20974
  0   296     -3.37242    0.19347
  0   297     -3.26251    0.13319

  1   294     -3.63292    0.24472
  1   295     -3.54918    0.23812
  1   296     -3.48147    0.22765
  1   297     -3.36921    0.19205



Forces in eV/Ang:
  0 Cu    0.01125    0.00014    0.03862
  1 Cu    0.00129   -0.00835    0.04252
  2 Cu   -0.01764    0.00029    0.04084
  3 Cu   -0.00551   -0.00113    0.04771
  4 Cu    0.04668   -0.02003   -0.08083
  5 Cu    0.01307   -0.02134    0.00120
  6 Cu    0.02431    0.03189    0.04534
  7 Cu    0.00015    0.00030   -0.01450
  8 Cu    0.00709   -0.00109    0.00164
  9 Cu    0.01239   -0.00297    0.00026
 10 Cu    0.00859   -0.00141    0.00262
 11 Cu    0.00813    0.00030    0.01370
 12 Cu    0.03970   -0.00145   -0.00017
 13 Cu    0.02424   -0.00700   -0.00348
 14 Cu    0.07331   -0.00007    0.00556
 15 Cu    0.02213   -0.01432   -0.00355
 16 Cu   -0.00081    0.00385    0.03132
 17 Cu    0.00278    0.01638    0.03109
 18 Cu    0.00032   -0.00103    0.05038
 19 Cu    0.00215    0.01149    0.04232
 20 Cu    0.00662   -0.00757   -0.01689
 21 Cu    0.02676   -0.01503   -0.05662
 22 Cu    0.00354   -0.01025    0.00295
 23 Cu    0.00784    0.00116    0.00117
 24 Cu    0.00592    0.00178   -0.00050
 25 Cu    0.01043   -0.00110   -0.00045
 26 Cu    0.00500   -0.00342    0.00252
 27 Cu    0.01945   -0.00551    0.00266
 28 Cu    0.01377   -0.00107    0.00245
 29 Cu    0.02326    0.00312   -0.00243
 30 Cu    0.00738   -0.00049    0.06245
 31 Cu    0.00420   -0.01298    0.03443
 32 Cu    0.02456   -0.00351   -0.02176
 33 Cu   -0.01662   -0.01836   -0.07097
 34 Cu    0.01252   -0.00089   -0.00319
 35 Cu    0.02935    0.00450    0.01738
 36 Cu    0.09392   -0.00182    0.08809
 37 Cu    0.02016    0.00185    0.00755
 38 Cu    0.00033   -0.00181    0.06211
 39 Cu   -0.00411    0.00661    0.05274
 40 Cu    0.00857   -0.01517   -0.02689
 41 Cu    0.01156    0.00197   -0.05405
 42 Cu   -0.00054    0.01794   -0.04147
 43 Cu    0.00792   -0.00656    0.00954
 44 Cu    0.00436   -0.00395    0.00367
 45 Cu    0.01628   -0.00230    0.00438
 46 Cu    0.02670    0.00543    0.00888
 47 Cu    0.01214   -0.00369    0.00490
 48 H     0.00357   -0.01260   -0.00026
 49 H     0.00353   -0.00731    0.03061
 50 H     0.01599   -0.02015    0.03416
 51 H    -0.00727   -0.00801    0.00380
 52 H    -0.65270    0.07004   -0.31168
 53 H     0.00162   -0.00134    0.00175
 54 H    -0.01555    0.00820    0.00208
 55 H     0.00146   -0.03003    0.01793
 56 H     0.02653   -0.04378    0.08284
 57 H    -0.00616   -0.00598    0.00580
 58 H    -0.00363   -0.00766   -0.00272
 59 H     0.00071   -0.01267   -0.00295
 60 H    -0.00232   -0.01780   -0.00273
 61 H    -0.01025   -0.01534    0.00568
 62 H    -0.00190   -0.01824    0.00621
 63 H    -0.00697   -0.03085   -0.00035
 64 H    -0.00186   -0.02594    0.00588
 65 O    -0.00894   -0.00296   -0.02934
 66 O     0.04725    0.02774   -0.04782
 67 O    -0.00157   -0.01367   -0.00586
 68 O     0.02383   -0.01342    0.14904
 69 O    -0.02851   -0.00368   -0.00398
 70 O    -0.00325   -0.00225   -0.00283
 71 O    -0.00477   -0.00094    0.01490
 72 O    -0.00309   -0.01874   -0.00498

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Hu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182809    1.476836   14.194161    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465989    3.696038   14.177694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747679    1.480576   14.195245    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034022    3.703933   14.202599    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.377458    4.434917   16.282077    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063451    2.195644   16.282822    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.809685    4.429599   16.293084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485059    2.195185   16.291159    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750565    5.924054   14.191431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033462    8.151521   14.191713    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315591    5.922842   14.197319    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599656    8.150718   14.189328    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623964    6.662883   16.283225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333262    8.891260   16.287209    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063353    6.673142   16.283733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320492    1.474785   14.187022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.630600    3.708267   14.213821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.278419    4.436558   16.375318    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623645    2.208864   16.277959    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181829    5.918553   14.205714    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462258    8.135454   14.198571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757814    8.884492   16.269763    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.489890    6.660498   16.321677    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188864    8.882743   16.270019    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292198    1.237796   20.049265    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063272    2.092597   19.099476    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859428    2.092416   20.950219    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913809    4.294334   20.029390    ( 0.0000,  0.0000,  0.0000)
  52 H      2.845575    4.522412   17.548372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623117    3.583865   20.090389    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001530    4.669020   19.023864    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505908    1.300642   20.849581    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239587    3.455059   20.301702    ( 0.0000,  0.0000,  0.0000)
  57 H      0.452029    5.918102   20.775141    ( 0.0000,  0.0000,  0.0000)
  58 H      6.756408    6.686834   20.970624    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792185    8.725307   20.039722    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001457    8.885213   19.034209    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614301    7.836210   20.450837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971634    8.491381   18.972853    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705116    5.669568   20.461859    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623151    7.267461   20.552651    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469345    2.117313   20.000505    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881636    4.256359   19.785738    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099889    8.705209   19.929096    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895416    2.153924   21.192479    ( 0.0000,  0.0000,  0.0000)
  69 O      0.065296    6.795481   21.070814    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813639    8.737386   19.991134    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098231    4.477293   19.988182    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171950    6.483191   20.831803    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:56:47  -4.13   +inf  -266.048512    3             
iter:   2  05:57:52  -5.49  -3.51  -266.047121    3             
iter:   3  05:58:58  -5.45  -3.69  -266.046668    3             
iter:   4  06:00:03  -5.87  -3.85  -266.046605    2             
iter:   5  06:01:09  -5.90  -3.88  -266.046352    2             
iter:   6  06:02:14  -6.30  -4.08  -266.046287    2             
iter:   7  06:03:20  -6.20  -4.25  -266.046356    2             
iter:   8  06:04:25  -7.25  -4.41  -266.046323    2             
iter:   9  06:05:31  -6.70  -4.48  -266.046279    2             
iter:  10  06:06:36  -7.29  -4.66  -266.046288    2             
iter:  11  06:07:42  -7.68  -4.80  -266.046284    2             

Converged after 11 iterations.

Dipole moment: (25.664513, 27.421547, -1.122604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.166129
Potential:     +457.034165
External:        +0.000000
XC:            -124.550977
Entropy (-ST):   -0.543304
Local:          +10.908309
--------------------------
Free energy:   -266.317936
Extrapolated:  -266.046284

Fermi level: -3.24886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52737    0.23547
  0   295     -3.41407    0.20980
  0   296     -3.37244    0.19371
  0   297     -3.26195    0.13317

  1   294     -3.63190    0.24469
  1   295     -3.54798    0.23804
  1   296     -3.48110    0.22768
  1   297     -3.36847    0.19196



Forces in eV/Ang:
  0 Cu    0.01120    0.00035    0.03705
  1 Cu    0.00097   -0.00875    0.04117
  2 Cu   -0.01743    0.00052    0.03941
  3 Cu   -0.00547   -0.00143    0.04615
  4 Cu    0.04728   -0.02016   -0.08075
  5 Cu    0.01318   -0.01962   -0.00072
  6 Cu    0.02494    0.03313    0.04600
  7 Cu   -0.00042    0.00135   -0.01515
  8 Cu    0.00635   -0.00134   -0.00065
  9 Cu    0.01270   -0.00254   -0.00013
 10 Cu    0.00937   -0.00151    0.00010
 11 Cu    0.00937    0.00074    0.01068
 12 Cu    0.04015   -0.00025   -0.00493
 13 Cu    0.02284   -0.00528   -0.00551
 14 Cu    0.06823   -0.00557    0.00584
 15 Cu    0.02308   -0.00617   -0.00092
 16 Cu   -0.00059    0.00401    0.02973
 17 Cu    0.00264    0.01630    0.02928
 18 Cu    0.00008   -0.00106    0.04887
 19 Cu    0.00231    0.01170    0.04023
 20 Cu    0.00699   -0.00739   -0.01818
 21 Cu    0.02614   -0.01523   -0.05568
 22 Cu    0.00397   -0.01102    0.00276
 23 Cu    0.00821    0.00304   -0.00111
 24 Cu    0.00608    0.00183   -0.00109
 25 Cu    0.01054   -0.00017   -0.00197
 26 Cu    0.00554   -0.00280    0.00230
 27 Cu    0.01872   -0.00286   -0.00332
 28 Cu    0.01426   -0.00221   -0.00332
 29 Cu    0.02621    0.00771   -0.01017
 30 Cu    0.00720   -0.00064    0.06118
 31 Cu    0.00449   -0.01311    0.03317
 32 Cu    0.02555   -0.00242   -0.02137
 33 Cu   -0.01699   -0.01839   -0.07133
 34 Cu    0.01329   -0.00075   -0.00525
 35 Cu    0.02857    0.00451    0.01499
 36 Cu    0.09522   -0.00755    0.08700
 37 Cu    0.02167    0.00270    0.00251
 38 Cu    0.00036   -0.00174    0.06054
 39 Cu   -0.00414    0.00656    0.05080
 40 Cu    0.00825   -0.01578   -0.02748
 41 Cu    0.01192    0.00096   -0.05396
 42 Cu   -0.00000    0.01861   -0.04195
 43 Cu    0.00790   -0.00477    0.00744
 44 Cu    0.00419   -0.00306    0.00208
 45 Cu    0.01635   -0.00093   -0.00102
 46 Cu    0.02418    0.01143   -0.00128
 47 Cu    0.01226   -0.00375   -0.00192
 48 H     0.01174   -0.02402    0.00107
 49 H     0.01632   -0.00524    0.05221
 50 H     0.00222   -0.01602    0.04209
 51 H     0.00150   -0.00351   -0.00275
 52 H    -0.64897    0.05469   -0.31586
 53 H    -0.00149   -0.00062    0.00420
 54 H    -0.00960    0.00776   -0.00140
 55 H    -0.00184   -0.02533    0.02410
 56 H     0.02975   -0.04953    0.08370
 57 H    -0.01748    0.02293    0.01604
 58 H    -0.01398   -0.00499   -0.00260
 59 H    -0.00140   -0.01046   -0.00167
 60 H    -0.00162   -0.01395   -0.01483
 61 H    -0.01017   -0.01036    0.00545
 62 H    -0.00389   -0.01748   -0.00378
 63 H    -0.00403   -0.01953    0.00450
 64 H    -0.01870    0.00005   -0.00379
 65 O    -0.03244    0.01020   -0.05222
 66 O     0.02551    0.02257   -0.03266
 67 O    -0.00060   -0.01208    0.00679
 68 O     0.03542   -0.01541    0.14434
 69 O     0.00143   -0.03516   -0.01354
 70 O    -0.00041    0.00238    0.01386
 71 O    -0.00265   -0.00483    0.02219
 72 O     0.01206   -0.05586    0.00223

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183527    1.477627   14.194884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.466578    3.696523   14.177907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747934    1.481240   14.195877    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034206    3.704461   14.203341    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.378522    4.435863   16.282338    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064474    2.196741   16.283447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.810791    4.431778   16.295579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486543    2.197329   16.293435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750747    5.924082   14.192291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033703    8.151987   14.191475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315920    5.923185   14.197424    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599880    8.151030   14.189395    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624783    6.663526   16.283442    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333749    8.891809   16.287325    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063714    6.674191   16.283592    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320743    1.475335   14.187220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.631406    3.708631   14.214480    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.281330    4.437200   16.378287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624293    2.209813   16.278545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182100    5.918478   14.206216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462393    8.136437   14.197597    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758536    8.885838   16.269716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.489600    6.664709   16.318430    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189192    8.884624   16.270215    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293644    1.235590   20.049398    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063676    2.091237   19.102389    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860872    2.089648   20.947163    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913424    4.293141   20.029736    ( 0.0000,  0.0000,  0.0000)
  52 H      2.832588    4.486389   17.545904    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624967    3.582980   20.089937    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997614    4.670467   19.023679    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507000    1.296936   20.843641    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240750    3.452165   20.301222    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450406    5.917466   20.776082    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754243    6.685032   20.969984    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791563    8.722981   20.038887    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001457    8.881216   19.033291    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612809    7.833844   20.451200    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971680    8.488228   18.972952    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704731    5.666495   20.461238    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621790    7.264600   20.553252    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470864    2.116616   19.999655    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882026    4.256756   19.783348    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099516    8.702643   19.929276    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896779    2.151468   21.189252    ( 0.0000,  0.0000,  0.0000)
  69 O      0.063150    6.793648   21.070515    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813057    8.735403   19.990937    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098314    4.477206   19.988075    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171487    6.479336   20.831842    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:09:26  -3.95   +inf  -266.062256    3             
iter:   2  06:10:31  -4.77  -3.28  -266.058954    3             
iter:   3  06:11:36  -5.50  -3.36  -266.056050    2             
iter:   4  06:12:42  -5.06  -3.62  -266.055360    3             
iter:   5  06:13:47  -5.69  -3.82  -266.054854    3             
iter:   6  06:14:53  -5.77  -3.97  -266.054666    2             
iter:   7  06:15:58  -5.93  -4.19  -266.054843    2             
iter:   8  06:17:04  -6.99  -4.31  -266.054781    2             
iter:   9  06:18:09  -6.39  -4.35  -266.054652    2             
iter:  10  06:19:14  -7.30  -4.60  -266.054648    2             
iter:  11  06:20:20  -7.06  -4.64  -266.054653    2             
iter:  12  06:21:25  -8.02  -4.88  -266.054649    2             

Converged after 12 iterations.

Dipole moment: (25.735510, 27.437929, -1.120704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.485373
Potential:     +457.277965
External:        +0.000000
XC:            -124.480489
Entropy (-ST):   -0.543245
Local:          +10.904871
--------------------------
Free energy:   -266.326271
Extrapolated:  -266.054649

Fermi level: -3.24676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52484    0.23541
  0   295     -3.41217    0.20986
  0   296     -3.37090    0.19395
  0   297     -3.25978    0.13313

  1   294     -3.62941    0.24467
  1   295     -3.54499    0.23794
  1   296     -3.47914    0.22771
  1   297     -3.36612    0.19185



Forces in eV/Ang:
  0 Cu    0.01149   -0.00008    0.03868
  1 Cu    0.00056   -0.00909    0.04245
  2 Cu   -0.01725    0.00003    0.04095
  3 Cu   -0.00514   -0.00177    0.04750
  4 Cu    0.04782   -0.01986   -0.07765
  5 Cu    0.01345   -0.01806   -0.00057
  6 Cu    0.02537    0.03495    0.04852
  7 Cu   -0.00102    0.00169   -0.01379
  8 Cu    0.00648   -0.00071    0.00020
  9 Cu    0.01169   -0.00199    0.00005
 10 Cu    0.00857   -0.00159   -0.00022
 11 Cu    0.01096    0.00062    0.00909
 12 Cu    0.04037    0.00132   -0.00491
 13 Cu    0.02566   -0.00587   -0.00658
 14 Cu    0.06536   -0.00167    0.00945
 15 Cu    0.02213   -0.00297    0.00075
 16 Cu   -0.00051    0.00519    0.03114
 17 Cu    0.00228    0.01604    0.03087
 18 Cu    0.00002   -0.00009    0.05053
 19 Cu    0.00245    0.01180    0.04139
 20 Cu    0.00738   -0.00767   -0.01791
 21 Cu    0.02523   -0.01472   -0.05281
 22 Cu    0.00466   -0.01102    0.00485
 23 Cu    0.00785    0.00310    0.00032
 24 Cu    0.00643    0.00280   -0.00137
 25 Cu    0.01162   -0.00076   -0.00204
 26 Cu    0.00597   -0.00172    0.00240
 27 Cu    0.01957   -0.00356   -0.00283
 28 Cu    0.01506   -0.00052   -0.00390
 29 Cu    0.02543    0.00779   -0.00996
 30 Cu    0.00671   -0.00169    0.06283
 31 Cu    0.00456   -0.01307    0.03477
 32 Cu    0.02667   -0.00207   -0.01851
 33 Cu   -0.01693   -0.01786   -0.06811
 34 Cu    0.01423    0.00015   -0.00379
 35 Cu    0.02778    0.00447    0.01471
 36 Cu    0.08992   -0.00710    0.08344
 37 Cu    0.02021    0.00196   -0.00044
 38 Cu    0.00036   -0.00069    0.06205
 39 Cu   -0.00395    0.00626    0.05223
 40 Cu    0.00776   -0.01694   -0.02657
 41 Cu    0.01250   -0.00075   -0.05264
 42 Cu    0.00067    0.01999   -0.04019
 43 Cu    0.00734   -0.00539    0.00794
 44 Cu    0.00406   -0.00054    0.00148
 45 Cu    0.01555    0.00042   -0.00136
 46 Cu    0.02291    0.01451   -0.00511
 47 Cu    0.01234   -0.00169   -0.00301
 48 H    -0.00890    0.00829   -0.00439
 49 H    -0.03435   -0.00889   -0.06671
 50 H     0.00543   -0.01007    0.04383
 51 H     0.04726    0.00345   -0.02366
 52 H    -0.64357    0.03133   -0.32038
 53 H    -0.00637   -0.00317    0.00558
 54 H    -0.00211    0.00092    0.03034
 55 H     0.02142    0.04064    0.05354
 56 H    -0.00345    0.04448    0.01922
 57 H    -0.00185   -0.01704    0.00344
 58 H    -0.01651   -0.00910   -0.00300
 59 H    -0.00455   -0.00929    0.00117
 60 H    -0.00597   -0.01846    0.00476
 61 H    -0.00936   -0.01023    0.00604
 62 H    -0.00405   -0.01451    0.00150
 63 H    -0.01439   -0.03767   -0.00493
 64 H     0.00718   -0.03550    0.00873
 65 O     0.04378   -0.02618    0.08107
 66 O     0.01439   -0.09839    0.06529
 67 O    -0.00241   -0.01007    0.00035
 68 O    -0.00206   -0.07989    0.11209
 69 O    -0.00987    0.02079    0.00215
 70 O     0.01144    0.00726   -0.01025
 71 O    -0.00480    0.00174   -0.01236
 72 O    -0.00697    0.00923   -0.00315

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184412    1.478577   14.195747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467303    3.697127   14.178133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748275    1.481999   14.196591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034458    3.705133   14.204165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.379666    4.437064   16.282576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065752    2.198179   16.284118    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811872    4.434316   16.298709    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488379    2.200389   16.296385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750982    5.924193   14.193265    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034004    8.152560   14.191227    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316396    5.923603   14.197544    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600185    8.151444   14.189556    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625798    6.664345   16.283646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334368    8.892523   16.287347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.064166    6.675530   16.283275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.321125    1.476035   14.187479    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.632338    3.709035   14.215176    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.284467    4.437769   16.381479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625087    2.210972   16.279141    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182478    5.918445   14.206774    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462563    8.137744   14.196430    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759442    8.887545   16.269573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.489268    6.669818   16.314279    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189690    8.886927   16.270311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295044    1.233621   20.049289    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063202    2.089569   19.102740    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862667    2.086459   20.943260    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913746    4.292515   20.029507    ( 0.0000,  0.0000,  0.0000)
  52 H      2.817178    4.442458   17.542178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626533    3.581881   20.089494    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993561    4.671993   19.024482    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508719    1.294262   20.836889    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241428    3.450473   20.298348    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448689    5.916173   20.777058    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751579    6.682894   20.969254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790614    8.720014   20.037980    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001139    8.876249   19.032418    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611109    7.831263   20.451674    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971645    8.484636   18.973051    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703921    5.662440   20.460331    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620727    7.260596   20.554066    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474293    2.114943   20.001703    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881737    4.254439   19.782594    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099104    8.699733   19.929461    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897622    2.146784   21.184535    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060709    6.792515   21.070370    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812748    8.733349   19.990252    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098151    4.477144   19.987405    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170711    6.475951   20.831980    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:09  -3.80   +inf  -266.075610    3             
iter:   2  06:24:15  -4.64  -3.21  -266.071079    3             
iter:   3  06:25:20  -5.31  -3.30  -266.067584    3             
iter:   4  06:26:26  -5.20  -3.53  -266.066446    3             
iter:   5  06:27:31  -5.30  -3.73  -266.066001    2             
iter:   6  06:28:37  -6.01  -3.86  -266.065791    2             
iter:   7  06:29:42  -5.59  -4.04  -266.065985    2             
iter:   8  06:30:48  -6.78  -4.24  -266.065912    2             
iter:   9  06:31:53  -6.02  -4.22  -266.065758    2             
iter:  10  06:32:58  -7.56  -4.51  -266.065748    2             

Converged after 10 iterations.

Dipole moment: (25.821856, 27.443913, -1.123162) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.511946
Potential:     +457.295572
External:        +0.000000
XC:            -124.477379
Entropy (-ST):   -0.543131
Local:          +10.899570
--------------------------
Free energy:   -266.337314
Extrapolated:  -266.065748

Fermi level: -3.24849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52632    0.23537
  0   295     -3.41401    0.20990
  0   296     -3.37315    0.19418
  0   297     -3.26130    0.13300

  1   294     -3.63118    0.24467
  1   295     -3.54572    0.23783
  1   296     -3.48094    0.22772
  1   297     -3.36761    0.19174



Forces in eV/Ang:
  0 Cu    0.01176    0.00092    0.03803
  1 Cu    0.00015   -0.00945    0.04174
  2 Cu   -0.01728    0.00092    0.04029
  3 Cu   -0.00504   -0.00237    0.04656
  4 Cu    0.04926   -0.01968   -0.07482
  5 Cu    0.01363   -0.01593   -0.00204
  6 Cu    0.02562    0.03688    0.04981
  7 Cu   -0.00111    0.00267   -0.01286
  8 Cu    0.00675    0.00079    0.00312
  9 Cu    0.01187   -0.00217    0.00130
 10 Cu    0.00800    0.00023    0.00266
 11 Cu    0.01078   -0.00056    0.00889
 12 Cu    0.03820    0.00009    0.00257
 13 Cu    0.02635   -0.00650   -0.00064
 14 Cu    0.06384    0.00796    0.02122
 15 Cu    0.02275   -0.00630    0.00408
 16 Cu   -0.00018    0.00533    0.03062
 17 Cu    0.00187    0.01573    0.03030
 18 Cu    0.00001   -0.00038    0.05029
 19 Cu    0.00288    0.01198    0.04032
 20 Cu    0.00794   -0.00745   -0.01685
 21 Cu    0.02422   -0.01458   -0.04947
 22 Cu    0.00522   -0.01137    0.00632
 23 Cu    0.00795    0.00157    0.00153
 24 Cu    0.00855    0.00378   -0.00234
 25 Cu    0.01243   -0.00047   -0.00298
 26 Cu    0.00479   -0.00122    0.00179
 27 Cu    0.02011   -0.00514    0.00234
 28 Cu    0.01447    0.00173    0.00207
 29 Cu    0.02210    0.00535   -0.00175
 30 Cu    0.00642   -0.00165    0.06228
 31 Cu    0.00490   -0.01301    0.03445
 32 Cu    0.02758   -0.00132   -0.01614
 33 Cu   -0.01743   -0.01773   -0.06614
 34 Cu    0.01396    0.00062   -0.00238
 35 Cu    0.02618    0.00407    0.01498
 36 Cu    0.07940   -0.00320    0.08024
 37 Cu    0.01753    0.00159    0.00820
 38 Cu    0.00007   -0.00087    0.06127
 39 Cu   -0.00400    0.00575    0.05176
 40 Cu    0.00685   -0.01798   -0.02534
 41 Cu    0.01347   -0.00275   -0.05079
 42 Cu    0.00176    0.02153   -0.03900
 43 Cu    0.00588   -0.00646    0.00817
 44 Cu    0.00381    0.00197   -0.00071
 45 Cu    0.01485    0.00659    0.00523
 46 Cu    0.02337    0.00968    0.00325
 47 Cu    0.01289    0.00366    0.00356
 48 H     0.00976   -0.01823   -0.00047
 49 H     0.02592   -0.00538    0.05779
 50 H    -0.01946   -0.01232    0.05302
 51 H     0.03450   -0.00065   -0.02020
 52 H    -0.63501   -0.00279   -0.32833
 53 H    -0.00324    0.00072    0.00592
 54 H    -0.00602    0.00722    0.00032
 55 H     0.00027   -0.00893    0.03605
 56 H     0.00150    0.01331    0.04011
 57 H    -0.00285   -0.01409    0.00548
 58 H    -0.01177   -0.00780   -0.00205
 59 H     0.01313   -0.00825    0.00179
 60 H    -0.00525   -0.02126   -0.00726
 61 H    -0.00976   -0.01031    0.00585
 62 H    -0.00352   -0.01345    0.00964
 63 H     0.00006   -0.01560    0.00570
 64 H    -0.00322   -0.01931    0.00371
 65 O    -0.04783    0.00307   -0.07503
 66 O     0.02372   -0.04325    0.02994
 67 O     0.00214   -0.01018   -0.01019
 68 O     0.04818   -0.00668    0.13497
 69 O    -0.01320    0.01223    0.00325
 70 O    -0.01355    0.00076    0.00070
 71 O    -0.00255   -0.00949    0.02766
 72 O    -0.01399   -0.03973   -0.01058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185517    1.479771   14.196919    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468199    3.697852   14.178444    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748696    1.482938   14.197534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034794    3.705920   14.205095    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.380843    4.438501   16.283116    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067381    2.199965   16.285115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812887    4.437626   16.303151    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490680    2.204368   16.300311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751297    5.924322   14.194437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034476    8.153305   14.190929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317096    5.924121   14.197641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600540    8.151999   14.189814    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.627086    6.665296   16.284081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335130    8.893528   16.287539    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.064611    6.677087   16.283117    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.321664    1.476927   14.187874    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.633367    3.709465   14.215925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.287401    4.438430   16.384763    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625955    2.212357   16.280153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182924    5.918422   14.207408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462774    8.139517   14.194982    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.760543    8.889923   16.269640    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488968    6.675632   16.309586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190443    8.889928   16.270605    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297246    1.230754   20.049048    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064404    2.087675   19.105492    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863740    2.082631   20.938547    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914328    4.292408   20.028692    ( 0.0000,  0.0000,  0.0000)
  52 H      2.799004    4.388281   17.536502    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627890    3.580699   20.089080    ( 0.0000,  0.0000,  0.0000)
  54 H      0.989179    4.673906   19.025160    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510258    1.290637   20.828170    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241718    3.448814   20.293314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.446806    5.914205   20.778173    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748515    6.680403   20.968466    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790043    8.716286   20.037001    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000421    8.869925   19.031025    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609121    7.828410   20.452278    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971531    8.480541   18.973507    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703257    5.658157   20.459501    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619582    7.255881   20.554908    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475985    2.113367   20.000295    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880991    4.251282   19.782119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098851    8.696386   19.929169    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900066    2.142579   21.179164    ( 0.0000,  0.0000,  0.0000)
  69 O      0.057740    6.791858   21.070463    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811651    8.730933   19.989427    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097783    4.476617   19.987838    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169202    6.470978   20.831902    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:22  -3.61   +inf  -266.099711    4             
iter:   2  06:36:28  -4.41  -3.09  -266.089725    3             
iter:   3  06:37:33  -5.00  -3.18  -266.083700    3             
iter:   4  06:38:39  -4.96  -3.40  -266.081246    3             
iter:   5  06:39:44  -5.01  -3.61  -266.080590    3             
iter:   6  06:40:50  -5.71  -3.69  -266.080109    2             
iter:   7  06:41:55  -5.43  -3.90  -266.080345    2             
iter:   8  06:43:00  -6.43  -4.13  -266.080218    2             
iter:   9  06:44:06  -5.99  -4.10  -266.080006    2             
iter:  10  06:45:11  -7.07  -4.32  -266.079986    2             
iter:  11  06:46:17  -6.67  -4.40  -266.079958    2             
iter:  12  06:47:22  -7.40  -4.54  -266.079956    2             
iter:  13  06:48:28  -7.84  -4.78  -266.079960    2             

Converged after 13 iterations.

Dipole moment: (25.913537, 27.420467, -1.122335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.257763
Potential:     +457.102594
External:        +0.000000
XC:            -124.559160
Entropy (-ST):   -0.542996
Local:          +10.905867
--------------------------
Free energy:   -266.351458
Extrapolated:  -266.079960

Fermi level: -3.24790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52499    0.23527
  0   295     -3.41368    0.20999
  0   296     -3.37355    0.19461
  0   297     -3.26066    0.13297

  1   294     -3.63126    0.24471
  1   295     -3.54324    0.23761
  1   296     -3.48052    0.22776
  1   297     -3.36656    0.19154



Forces in eV/Ang:
  0 Cu    0.01203    0.00128    0.03814
  1 Cu   -0.00008   -0.00957    0.04158
  2 Cu   -0.01712    0.00123    0.04022
  3 Cu   -0.00474   -0.00252    0.04617
  4 Cu    0.05052   -0.01921   -0.07334
  5 Cu    0.01405   -0.01288   -0.00417
  6 Cu    0.02619    0.03940    0.05123
  7 Cu   -0.00162    0.00396   -0.01223
  8 Cu    0.00672    0.00143    0.00032
  9 Cu    0.01145    0.00096   -0.00201
 10 Cu    0.00804    0.00053   -0.00077
 11 Cu    0.01285    0.00181    0.00538
 12 Cu    0.03847    0.00578   -0.00481
 13 Cu    0.02922   -0.00663   -0.00674
 14 Cu    0.05923    0.00901    0.01955
 15 Cu    0.02233    0.00292    0.00882
 16 Cu   -0.00003    0.00580    0.03060
 17 Cu    0.00131    0.01501    0.03025
 18 Cu    0.00001   -0.00003    0.05037
 19 Cu    0.00328    0.01173    0.03987
 20 Cu    0.00857   -0.00785   -0.01711
 21 Cu    0.02339   -0.01441   -0.04626
 22 Cu    0.00589   -0.01196    0.00763
 23 Cu    0.00892    0.00298    0.00265
 24 Cu    0.00877    0.00336   -0.00333
 25 Cu    0.01207    0.00023   -0.00360
 26 Cu    0.00531   -0.00123    0.00026
 27 Cu    0.01911   -0.00330   -0.00372
 28 Cu    0.01520   -0.00023   -0.00372
 29 Cu    0.02418    0.00870   -0.00993
 30 Cu    0.00595   -0.00194    0.06259
 31 Cu    0.00484   -0.01281    0.03455
 32 Cu    0.02897   -0.00001   -0.01372
 33 Cu   -0.01774   -0.01713   -0.06478
 34 Cu    0.01428    0.00091   -0.00482
 35 Cu    0.02387    0.00629    0.01120
 36 Cu    0.07102   -0.00383    0.07084
 37 Cu    0.01590    0.00060   -0.00198
 38 Cu   -0.00007   -0.00045    0.06110
 39 Cu   -0.00387    0.00502    0.05128
 40 Cu    0.00589   -0.01948   -0.02455
 41 Cu    0.01465   -0.00495   -0.04906
 42 Cu    0.00289    0.02290   -0.03837
 43 Cu    0.00521   -0.00548    0.00754
 44 Cu    0.00468    0.00221   -0.00254
 45 Cu    0.01494    0.00504   -0.00192
 46 Cu    0.02119    0.01655   -0.00830
 47 Cu    0.01235    0.00305   -0.00394
 48 H    -0.01457    0.01785   -0.00626
 49 H    -0.03609   -0.01026   -0.08549
 50 H     0.04025   -0.01391    0.04538
 51 H    -0.00825   -0.01285   -0.00306
 52 H    -0.61903   -0.02652   -0.33700
 53 H    -0.01201   -0.00875    0.00869
 54 H     0.00162   -0.00097    0.02730
 55 H     0.01230    0.02262    0.06020
 56 H     0.02013   -0.06156    0.10010
 57 H    -0.01649    0.02700    0.01850
 58 H    -0.00457   -0.00182    0.00005
 59 H    -0.00520   -0.00287    0.00441
 60 H    -0.00680   -0.01906   -0.00533
 61 H    -0.00944   -0.00679    0.00407
 62 H    -0.00779   -0.01511   -0.01584
 63 H    -0.01127   -0.03337   -0.00326
 64 H    -0.00750   -0.01010    0.00071
 65 O     0.05128   -0.03063    0.09523
 66 O     0.04346    0.05776   -0.04422
 67 O     0.00150   -0.00056    0.01897
 68 O    -0.03760   -0.03424    0.12875
 69 O    -0.00161   -0.03892   -0.01370
 70 O     0.01862    0.00278   -0.00112
 71 O    -0.00028    0.00950   -0.00511
 72 O     0.00749   -0.02157    0.00286

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186866    1.481249   14.198294    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469263    3.698855   14.178701    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749215    1.484068   14.198548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035342    3.706950   14.205979    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382117    4.440466   16.283594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069556    2.202086   16.286166    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813635    4.441706   16.308993    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493499    2.209785   16.305563    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751768    5.924531   14.195895    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035152    8.154212   14.190535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318034    5.924781   14.197674    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600981    8.152698   14.190111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.628640    6.666475   16.284471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.336103    8.894740   16.287637    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065197    6.679032   16.282707    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.322405    1.478035   14.188288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634403    3.710035   14.216535    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.289718    4.439171   16.387662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626854    2.213928   16.281115    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183420    5.918462   14.208091    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463084    8.141762   14.193188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.761873    8.892903   16.269605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488667    6.682378   16.303917    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191486    8.893595   16.270754    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299137    1.228690   20.048366    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064452    2.085271   19.103658    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866938    2.078009   20.932389    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912971    4.292248   20.027994    ( 0.0000,  0.0000,  0.0000)
  52 H      2.778299    4.322627   17.528168    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628586    3.578955   20.088841    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984823    4.675850   19.027056    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512170    1.287557   20.818322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242495    3.443312   20.288780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.444036    5.913564   20.780113    ( 0.0000,  0.0000,  0.0000)
  58 H      6.745360    6.677816   20.967731    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788976    8.711976   20.036069    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999130    8.862129   19.029079    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606818    7.825435   20.452933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971109    8.475791   18.973077    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702211    5.652720   20.458223    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618101    7.250854   20.555601    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480690    2.110204   20.003561    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880742    4.252265   19.778017    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098748    8.693009   19.929790    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899991    2.137474   21.173022    ( 0.0000,  0.0000,  0.0000)
  69 O      0.054754    6.789138   21.069955    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811300    8.728248   19.988325    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097307    4.476525   19.987867    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167963    6.465092   20.832274    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:12  -3.50   +inf  -266.108801    3             
iter:   2  06:51:17  -4.74  -3.22  -266.104022    3             
iter:   3  06:52:22  -5.23  -3.27  -266.101786    2             
iter:   4  06:53:28  -4.64  -3.38  -266.100005    3             
iter:   5  06:54:33  -5.25  -3.61  -266.098363    3             
iter:   6  06:55:39  -5.43  -3.81  -266.098113    2             
iter:   7  06:56:44  -5.61  -3.96  -266.098408    3             
iter:   8  06:57:49  -6.52  -4.11  -266.098227    2             
iter:   9  06:58:55  -6.23  -4.17  -266.098018    2             
iter:  10  07:00:00  -6.71  -4.28  -266.097978    2             
iter:  11  07:01:06  -6.67  -4.42  -266.097999    2             
iter:  12  07:02:11  -7.72  -4.65  -266.097989    2             

Converged after 12 iterations.

Dipole moment: (26.012521, 27.370748, -1.122954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.855788
Potential:     +457.539277
External:        +0.000000
XC:            -124.404867
Entropy (-ST):   -0.542906
Local:          +10.894842
--------------------------
Free energy:   -266.369442
Extrapolated:  -266.097989

Fermi level: -3.24788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52422    0.23517
  0   295     -3.41394    0.21008
  0   296     -3.37451    0.19502
  0   297     -3.26071    0.13301

  1   294     -3.63238    0.24477
  1   295     -3.54093    0.23733
  1   296     -3.48055    0.22776
  1   297     -3.36611    0.19134



Forces in eV/Ang:
  0 Cu    0.01214    0.00124    0.03921
  1 Cu   -0.00077   -0.01039    0.04278
  2 Cu   -0.01674    0.00117    0.04148
  3 Cu   -0.00456   -0.00337    0.04715
  4 Cu    0.05116   -0.01911   -0.06888
  5 Cu    0.01395   -0.00906   -0.00615
  6 Cu    0.02702    0.04146    0.05324
  7 Cu   -0.00228    0.00530   -0.01063
  8 Cu    0.00725    0.00406    0.00158
  9 Cu    0.01190    0.00104   -0.00184
 10 Cu    0.00649    0.00378    0.00153
 11 Cu    0.01122    0.00046    0.00749
 12 Cu    0.03459    0.00698   -0.00722
 13 Cu    0.02993   -0.00534   -0.01106
 14 Cu    0.05757    0.01592    0.02317
 15 Cu    0.02180    0.00726    0.00949
 16 Cu    0.00042    0.00715    0.03161
 17 Cu    0.00091    0.01481    0.03099
 18 Cu   -0.00043    0.00091    0.05171
 19 Cu    0.00364    0.01216    0.04001
 20 Cu    0.00980   -0.00758   -0.01773
 21 Cu    0.02162   -0.01394   -0.04230
 22 Cu    0.00765   -0.01224    0.00897
 23 Cu    0.00794    0.00108    0.00537
 24 Cu    0.00904    0.00564   -0.00386
 25 Cu    0.01170   -0.00011   -0.00399
 26 Cu    0.00657    0.00113   -0.00090
 27 Cu    0.02044   -0.00203   -0.00485
 28 Cu    0.01597   -0.00036   -0.00559
 29 Cu    0.02074    0.00798   -0.00949
 30 Cu    0.00542   -0.00315    0.06367
 31 Cu    0.00536   -0.01297    0.03651
 32 Cu    0.03133    0.00128   -0.00963
 33 Cu   -0.01752   -0.01712   -0.06047
 34 Cu    0.01438    0.00240   -0.00457
 35 Cu    0.02166    0.00422    0.00944
 36 Cu    0.05556    0.00102    0.05538
 37 Cu    0.01287   -0.00060   -0.00513
 38 Cu   -0.00004    0.00062    0.06205
 39 Cu   -0.00387    0.00458    0.05190
 40 Cu    0.00491   -0.02057   -0.02348
 41 Cu    0.01554   -0.00735   -0.04721
 42 Cu    0.00414    0.02472   -0.03699
 43 Cu    0.00545   -0.00553    0.00746
 44 Cu    0.00439    0.00449   -0.00396
 45 Cu    0.01246    0.00732   -0.00488
 46 Cu    0.02042    0.01333   -0.00468
 47 Cu    0.01305    0.00535   -0.00577
 48 H     0.03144   -0.05350    0.00547
 49 H     0.08528   -0.00068    0.17055
 50 H    -0.07525   -0.00101    0.07827
 51 H     0.05644   -0.01269   -0.02572
 52 H    -0.59625   -0.06612   -0.34483
 53 H     0.00641    0.01823    0.00779
 54 H    -0.00071    0.00607   -0.01335
 55 H    -0.01731   -0.02619    0.04595
 56 H    -0.03388    0.07242    0.02104
 57 H     0.01773   -0.05189   -0.00703
 58 H    -0.00541   -0.00772    0.00057
 59 H     0.01340    0.00039    0.00717
 60 H    -0.00539   -0.02130   -0.00980
 61 H    -0.00231   -0.00360    0.00226
 62 H     0.00055   -0.00143    0.04048
 63 H    -0.01425   -0.03751   -0.00574
 64 H     0.00838   -0.03359    0.00924
 65 O    -0.15360    0.05195   -0.21407
 66 O     0.03229   -0.11550    0.08889
 67 O    -0.00788   -0.02766   -0.04551
 68 O     0.11876    0.03193    0.08609
 69 O    -0.04138    0.06875    0.01857
 70 O    -0.00358   -0.00151   -0.00000
 71 O    -0.00924   -0.03695    0.04120
 72 O    -0.00802    0.01379   -0.00715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188503    1.483136   14.199946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470529    3.700130   14.178937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749768    1.485541   14.199738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036048    3.708154   14.206954    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383373    4.443014   16.283836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072358    2.204569   16.287035    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814108    4.446771   16.316533    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496863    2.216861   16.312229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752370    5.924705   14.197808    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036061    8.155404   14.190014    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319216    5.925565   14.197611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601589    8.153658   14.190392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630560    6.667941   16.284745    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337366    8.896142   16.287535    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065821    6.681322   16.282024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323379    1.479432   14.188723    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635368    3.710641   14.216912    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.290681    4.440274   16.389396    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627674    2.215612   16.281837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183989    5.918570   14.208809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463496    8.144550   14.191029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763324    8.896554   16.269324    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488411    6.689725   16.297645    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192903    8.897993   16.270659    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303139    1.223679   20.047863    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069896    2.082833   19.110579    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866113    2.073292   20.926452    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913134    4.291973   20.025984    ( 0.0000,  0.0000,  0.0000)
  52 H      2.755549    4.244195   17.516453    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629602    3.578056   20.088754    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980367    4.678214   19.028069    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512851    1.282584   20.806561    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240811    3.440939   20.280490    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442161    5.910067   20.781574    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742039    6.674801   20.967093    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788410    8.707265   20.035345    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997258    8.852559   19.026244    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604555    7.822512   20.453529    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970791    8.471061   18.974692    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700623    5.645827   20.456227    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617124    7.244197   20.556591    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477552    2.109765   19.995189    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880387    4.248063   19.777177    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098310    8.688134   19.927936    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905586    2.134869   21.164188    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049599    6.790043   21.070542    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810572    8.725095   19.986939    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096274    4.474413   19.989930    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166111    6.460175   20.832553    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:31  -3.18   +inf  -266.211242    4             
iter:   2  07:05:36  -3.62  -2.72  -266.173332    3             
iter:   3  07:06:42  -4.33  -2.82  -266.129579    3             
iter:   4  07:07:47  -4.50  -3.16  -266.121824    3             
iter:   5  07:08:53  -4.52  -3.38  -266.120101    3             
iter:   6  07:09:58  -5.21  -3.41  -266.118404    2             
iter:   7  07:11:04  -4.85  -3.60  -266.118518    3             
iter:   8  07:12:09  -6.03  -3.91  -266.118162    2             
iter:   9  07:13:14  -5.45  -3.86  -266.117718    2             
iter:  10  07:14:20  -6.61  -4.12  -266.117591    2             
iter:  11  07:15:25  -6.31  -4.26  -266.117499    2             
iter:  12  07:16:31  -6.91  -4.35  -266.117490    2             
iter:  13  07:17:36  -7.41  -4.53  -266.117503    2             

Converged after 13 iterations.

Dipole moment: (26.198380, 27.295577, -1.121573) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.016796
Potential:     +456.908107
External:        +0.000000
XC:            -124.642842
Entropy (-ST):   -0.542757
Local:          +10.905407
--------------------------
Free energy:   -266.388882
Extrapolated:  -266.117503

Fermi level: -3.24656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52239    0.23509
  0   295     -3.41264    0.21009
  0   296     -3.37443    0.19556
  0   297     -3.25916    0.13286

  1   294     -3.63387    0.24491
  1   295     -3.53680    0.23699
  1   296     -3.47925    0.22777
  1   297     -3.36406    0.19101



Forces in eV/Ang:
  0 Cu    0.01255    0.00180    0.03937
  1 Cu   -0.00111   -0.01052    0.04166
  2 Cu   -0.01643    0.00168    0.04091
  3 Cu   -0.00411   -0.00390    0.04596
  4 Cu    0.05301   -0.01835   -0.06647
  5 Cu    0.01450   -0.00550   -0.00991
  6 Cu    0.02706    0.04445    0.05249
  7 Cu   -0.00270    0.00621   -0.01007
  8 Cu    0.00985    0.00601    0.00117
  9 Cu    0.01174    0.00275   -0.00179
 10 Cu    0.00435    0.00531    0.00210
 11 Cu    0.00860    0.00126    0.00856
 12 Cu    0.03173    0.00445   -0.00525
 13 Cu    0.02959   -0.00439   -0.01051
 14 Cu    0.05181    0.01364    0.02858
 15 Cu    0.01914    0.01948    0.02507
 16 Cu    0.00066    0.00780    0.03107
 17 Cu   -0.00000    0.01395    0.03097
 18 Cu   -0.00022    0.00138    0.05127
 19 Cu    0.00430    0.01194    0.03939
 20 Cu    0.01071   -0.00796   -0.01800
 21 Cu    0.02009   -0.01246   -0.03803
 22 Cu    0.00883   -0.01148    0.00960
 23 Cu    0.00750    0.00121    0.00558
 24 Cu    0.00875    0.00565   -0.00659
 25 Cu    0.01091    0.00222   -0.00670
 26 Cu    0.00670    0.00057   -0.00482
 27 Cu    0.01952   -0.00017   -0.00542
 28 Cu    0.01634    0.00246   -0.00391
 29 Cu    0.02063    0.00860   -0.00947
 30 Cu    0.00465   -0.00379    0.06312
 31 Cu    0.00526   -0.01249    0.03625
 32 Cu    0.03308    0.00207   -0.00708
 33 Cu   -0.01748   -0.01637   -0.05844
 34 Cu    0.01273    0.00194   -0.00647
 35 Cu    0.01944    0.00506    0.00567
 36 Cu    0.03652   -0.00247    0.04229
 37 Cu    0.01217   -0.00073   -0.00869
 38 Cu   -0.00048    0.00120    0.06114
 39 Cu   -0.00367    0.00352    0.05119
 40 Cu    0.00372   -0.02245   -0.02207
 41 Cu    0.01741   -0.01068   -0.04400
 42 Cu    0.00597    0.02793   -0.03651
 43 Cu    0.00556   -0.00470    0.00578
 44 Cu    0.00563    0.00490   -0.00646
 45 Cu    0.01144    0.01323   -0.00556
 46 Cu    0.01784    0.01325   -0.00531
 47 Cu    0.01233    0.01202   -0.00666
 48 H    -0.10337    0.14812   -0.02408
 49 H    -0.24144   -0.02734   -0.54108
 50 H     0.18946   -0.01463    0.01270
 51 H     0.03890   -0.02341   -0.01634
 52 H    -0.56532   -0.11245   -0.36436
 53 H    -0.03973   -0.05004    0.01144
 54 H     0.00915   -0.01881    0.08323
 55 H     0.06021    0.13353    0.12008
 56 H     0.02628   -0.06299    0.12124
 57 H    -0.05008    0.10484    0.04618
 58 H    -0.05104   -0.00056   -0.00359
 59 H     0.01238    0.00498    0.00760
 60 H    -0.00697   -0.02339    0.00109
 61 H    -0.01566   -0.00818    0.00229
 62 H    -0.02065   -0.03275   -0.10407
 63 H     0.02150    0.02644    0.02493
 64 H    -0.03303    0.02686   -0.01118
 65 O     0.38544   -0.16496    0.60154
 66 O    -0.01101    0.07997   -0.03866
 67 O     0.01245    0.04499    0.11689
 68 O    -0.27885   -0.13183    0.02062
 69 O     0.09215   -0.12594   -0.03820
 70 O     0.00648    0.00785   -0.01020
 71 O     0.02509    0.07724   -0.06997
 72 O    -0.00614   -0.12989   -0.01931

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188591    1.483233   14.199995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470569    3.700198   14.178939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749755    1.485618   14.199774    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036056    3.708196   14.206991    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383362    4.443095   16.283799    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072485    2.204638   16.287002    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814023    4.446896   16.316946    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496952    2.217309   16.312684    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752398    5.924696   14.197907    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036106    8.155459   14.189958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319260    5.925614   14.197559    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601627    8.153701   14.190345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630628    6.668014   16.284711    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337437    8.896207   16.287511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065847    6.681392   16.281959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323412    1.479481   14.188704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635341    3.710658   14.216827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.290239    4.440312   16.389048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627664    2.215629   16.281743    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184008    5.918593   14.208795    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463534    8.144648   14.190945    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763340    8.896734   16.269268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488411    6.689803   16.297565    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192979    8.898194   16.270599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302047    1.225344   20.047577    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067366    2.082527   19.104370    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868222    2.073144   20.925803    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913249    4.291801   20.025773    ( 0.0000,  0.0000,  0.0000)
  52 H      2.755265    4.241443   17.515462    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629161    3.577468   20.088831    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980456    4.678021   19.028964    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513443    1.284004   20.807057    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240970    3.440041   20.280898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441582    5.911246   20.782079    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741493    6.674795   20.967070    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788518    8.707254   20.035398    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997115    8.852157   19.026165    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604415    7.822476   20.453513    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970573    8.470719   18.973501    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700923    5.646262   20.456404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616748    7.244562   20.556415    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481962    2.107896   20.001938    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879919    4.249155   19.776375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098470    8.688643   19.929232    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902307    2.133570   21.163032    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050653    6.788593   21.070127    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810612    8.725113   19.986761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096551    4.475273   19.989105    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166001    6.458730   20.832390    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:56  -4.28   +inf  -266.131269    3             
iter:   2  07:22:02  -4.91  -3.32  -266.128547    3             
iter:   3  07:23:07  -5.55  -3.39  -266.126219    3             
iter:   4  07:24:13  -5.12  -3.67  -266.124904    3             
iter:   5  07:25:18  -5.47  -3.75  -266.124387    3             
iter:   6  07:26:23  -5.65  -3.96  -266.124291    2             
iter:   7  07:27:29  -6.04  -4.19  -266.124214    2             
iter:   8  07:28:35  -6.54  -4.28  -266.124133    2             
iter:   9  07:29:40  -6.46  -4.38  -266.124139    2             
iter:  10  07:30:46  -7.70  -4.59  -266.124124    2             

Converged after 10 iterations.

Dipole moment: (26.149941, 27.287938, -1.122761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.667674
Potential:     +457.410828
External:        +0.000000
XC:            -124.481046
Entropy (-ST):   -0.542758
Local:          +10.885146
--------------------------
Free energy:   -266.395503
Extrapolated:  -266.124124

Fermi level: -3.24807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52393    0.23510
  0   295     -3.41423    0.21011
  0   296     -3.37584    0.19551
  0   297     -3.26079    0.13294

  1   294     -3.63518    0.24490
  1   295     -3.53829    0.23699
  1   296     -3.48073    0.22776
  1   297     -3.36557    0.19101



Forces in eV/Ang:
  0 Cu    0.01247    0.00156    0.03805
  1 Cu   -0.00104   -0.01054    0.04029
  2 Cu   -0.01635    0.00144    0.03955
  3 Cu   -0.00415   -0.00392    0.04484
  4 Cu    0.05293   -0.01830   -0.06615
  5 Cu    0.01439   -0.00483   -0.01028
  6 Cu    0.02698    0.04424    0.05207
  7 Cu   -0.00251    0.00682   -0.01063
  8 Cu    0.00934    0.00547    0.00108
  9 Cu    0.01193    0.00331   -0.00279
 10 Cu    0.00484    0.00501    0.00286
 11 Cu    0.00982    0.00101    0.00805
 12 Cu    0.02909    0.01024   -0.00563
 13 Cu    0.02904   -0.00422   -0.01029
 14 Cu    0.05542    0.00794    0.01918
 15 Cu    0.02192    0.03087    0.03141
 16 Cu    0.00067    0.00804    0.02984
 17 Cu    0.00012    0.01391    0.02983
 18 Cu   -0.00032    0.00153    0.05008
 19 Cu    0.00412    0.01192    0.03820
 20 Cu    0.01084   -0.00775   -0.01949
 21 Cu    0.02008   -0.01290   -0.03893
 22 Cu    0.00882   -0.01176    0.00852
 23 Cu    0.00747    0.00080    0.00930
 24 Cu    0.00870    0.00686   -0.00446
 25 Cu    0.01044    0.00116   -0.00472
 26 Cu    0.00694    0.00200   -0.00333
 27 Cu    0.02167   -0.00170   -0.00433
 28 Cu    0.01513   -0.00009   -0.00372
 29 Cu    0.01731    0.00648   -0.00925
 30 Cu    0.00465   -0.00385    0.06199
 31 Cu    0.00523   -0.01251    0.03512
 32 Cu    0.03315    0.00259   -0.00777
 33 Cu   -0.01721   -0.01649   -0.05844
 34 Cu    0.01277    0.00273   -0.00546
 35 Cu    0.01809    0.00425    0.00491
 36 Cu    0.04217   -0.00597    0.04274
 37 Cu    0.00933   -0.00166    0.00006
 38 Cu   -0.00040    0.00130    0.05996
 39 Cu   -0.00362    0.00351    0.04966
 40 Cu    0.00365   -0.02210   -0.02369
 41 Cu    0.01751   -0.01042   -0.04566
 42 Cu    0.00613    0.02722   -0.03725
 43 Cu    0.00621   -0.00490    0.00885
 44 Cu    0.00541    0.00555   -0.00383
 45 Cu    0.01023    0.00724   -0.00755
 46 Cu    0.01802    0.02023   -0.00927
 47 Cu    0.01495    0.00615   -0.00416
 48 H    -0.00055   -0.01056    0.00022
 49 H     0.03386   -0.00495    0.05810
 50 H    -0.00908   -0.00232    0.06059
 51 H     0.01911   -0.02144   -0.01247
 52 H    -0.56628   -0.11094   -0.35808
 53 H    -0.00548    0.00415    0.00776
 54 H     0.00167   -0.00386    0.00774
 55 H    -0.00612   -0.00816    0.06084
 56 H     0.00027   -0.00312    0.08243
 57 H    -0.00366    0.00491    0.01159
 58 H    -0.00774   -0.00207    0.00074
 59 H     0.00894    0.00438    0.00828
 60 H    -0.00523   -0.02041   -0.00325
 61 H    -0.00692   -0.00513    0.00168
 62 H    -0.00450   -0.00539    0.00947
 63 H    -0.00824   -0.02433    0.00071
 64 H    -0.00093   -0.01792    0.00436
 65 O    -0.05657    0.00447   -0.08857
 66 O     0.03730   -0.01046   -0.00528
 67 O    -0.00072   -0.01532   -0.01385
 68 O     0.02607    0.02562    0.00689
 69 O    -0.01043   -0.00598    0.00130
 70 O     0.00741   -0.02506   -0.00796
 71 O    -0.00435   -0.00508    0.01497
 72 O    -0.00279   -0.00769   -0.00362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188612    1.483255   14.200007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470580    3.700217   14.178937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749754    1.485636   14.199785    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036062    3.708205   14.206998    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383352    4.443132   16.283789    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072516    2.204656   16.286995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814014    4.446911   16.317022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496982    2.217452   16.312815    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752404    5.924693   14.197942    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036117    8.155477   14.189951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319270    5.925623   14.197552    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601637    8.153715   14.190337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630651    6.668028   16.284706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337452    8.896217   16.287505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065844    6.681404   16.281943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323420    1.479495   14.188702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635331    3.710661   14.216805    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.290147    4.440312   16.388965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627654    2.215631   16.281744    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184014    5.918598   14.208800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463542    8.144674   14.190931    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763341    8.896762   16.269248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488412    6.689843   16.297534    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193005    8.898227   16.270591    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302064    1.225313   20.047574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067510    2.082515   19.104507    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868191    2.073142   20.925779    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913226    4.291763   20.025729    ( 0.0000,  0.0000,  0.0000)
  52 H      2.755180    4.240764   17.515228    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629147    3.577474   20.088839    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980458    4.678014   19.028976    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513405    1.283963   20.807018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240936    3.439987   20.280893    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441569    5.911257   20.782108    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741478    6.674789   20.967076    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788534    8.707250   20.035414    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997084    8.852065   19.026133    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604405    7.822476   20.453507    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970564    8.470710   18.973522    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700913    5.646225   20.456379    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616746    7.244524   20.556415    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481817    2.107907   20.001679    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879936    4.249170   19.776271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098473    8.688600   19.929190    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902344    2.133687   21.162709    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050626    6.788572   21.070135    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810626    8.725024   19.986722    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096538    4.475256   19.989138    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165982    6.458720   20.832393    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:14  -5.46   +inf  -266.126555    3             
iter:   2  07:35:20  -5.18  -3.58  -266.125760    2             
iter:   3  07:36:25  -6.08  -3.70  -266.124449    2             
iter:   4  07:37:31  -6.84  -4.62  -266.124402    2             
iter:   5  07:38:36  -7.65  -4.82  -266.124394    2             

Converged after 5 iterations.

Dipole moment: (26.151574, 27.290165, -1.123724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.632528
Potential:     +457.366248
External:        +0.000000
XC:            -124.494101
Entropy (-ST):   -0.542741
Local:          +10.907357
--------------------------
Free energy:   -266.395765
Extrapolated:  -266.124394

Fermi level: -3.24865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52449    0.23510
  0   295     -3.41480    0.21011
  0   296     -3.37640    0.19551
  0   297     -3.26136    0.13293

  1   294     -3.63577    0.24490
  1   295     -3.53891    0.23699
  1   296     -3.48130    0.22776
  1   297     -3.36614    0.19101



Forces in eV/Ang:
  0 Cu    0.01247    0.00173    0.03878
  1 Cu   -0.00095   -0.01044    0.04081
  2 Cu   -0.01643    0.00163    0.04025
  3 Cu   -0.00421   -0.00378    0.04543
  4 Cu    0.05275   -0.01804   -0.06633
  5 Cu    0.01464   -0.00488   -0.01029
  6 Cu    0.02672    0.04447    0.05192
  7 Cu   -0.00287    0.00676   -0.01064
  8 Cu    0.00879    0.00484    0.00062
  9 Cu    0.01190    0.00420   -0.00444
 10 Cu    0.00535    0.00425    0.00101
 11 Cu    0.01034    0.00165    0.00747
 12 Cu    0.02933    0.00863   -0.00489
 13 Cu    0.03072   -0.00467   -0.00997
 14 Cu    0.05747    0.00442    0.02105
 15 Cu    0.02108    0.03177    0.03632
 16 Cu    0.00064    0.00778    0.03051
 17 Cu    0.00014    0.01389    0.03049
 18 Cu   -0.00033    0.00133    0.05093
 19 Cu    0.00409    0.01184    0.03896
 20 Cu    0.01068   -0.00800   -0.01936
 21 Cu    0.01979   -0.01291   -0.03851
 22 Cu    0.00888   -0.01169    0.00858
 23 Cu    0.00774    0.00150    0.00740
 24 Cu    0.00830    0.00626   -0.00528
 25 Cu    0.01015    0.00119   -0.00562
 26 Cu    0.00701    0.00174   -0.00336
 27 Cu    0.01999   -0.00103   -0.00192
 28 Cu    0.01572    0.00174   -0.00357
 29 Cu    0.01929    0.00736   -0.00638
 30 Cu    0.00472   -0.00362    0.06263
 31 Cu    0.00521   -0.01248    0.03552
 32 Cu    0.03327    0.00249   -0.00781
 33 Cu   -0.01677   -0.01624   -0.05871
 34 Cu    0.01271    0.00255   -0.00402
 35 Cu    0.01748    0.00485    0.00536
 36 Cu    0.04104   -0.00939    0.04561
 37 Cu    0.00846   -0.00222   -0.00775
 38 Cu   -0.00036    0.00108    0.06065
 39 Cu   -0.00362    0.00343    0.05046
 40 Cu    0.00392   -0.02225   -0.02332
 41 Cu    0.01744   -0.01055   -0.04505
 42 Cu    0.00638    0.02714   -0.03686
 43 Cu    0.00619   -0.00443    0.00725
 44 Cu    0.00567    0.00444   -0.00492
 45 Cu    0.01184    0.00829   -0.00336
 46 Cu    0.01745    0.02252   -0.00942
 47 Cu    0.01256    0.00760   -0.00488
 48 H    -0.00242   -0.00502    0.00095
 49 H     0.02643   -0.00339    0.04401
 50 H    -0.00485   -0.00283    0.06051
 51 H     0.02035   -0.02006   -0.01416
 52 H    -0.56669   -0.11248   -0.35775
 53 H    -0.00566    0.00095    0.00899
 54 H     0.00228   -0.00244    0.00722
 55 H    -0.00632   -0.00701    0.06119
 56 H    -0.00053   -0.00193    0.08038
 57 H    -0.00312    0.00290    0.01051
 58 H    -0.00741   -0.00373    0.00097
 59 H     0.00750    0.00389    0.00821
 60 H    -0.00523   -0.02049   -0.00452
 61 H    -0.00396   -0.00369    0.00038
 62 H    -0.00402   -0.00679    0.00635
 63 H    -0.00832   -0.02312    0.00031
 64 H    -0.00160   -0.01757    0.00383
 65 O    -0.04978    0.00491   -0.08223
 66 O     0.03438   -0.00857   -0.00695
 67 O    -0.00079   -0.01094   -0.00923
 68 O     0.02040    0.02317    0.00746
 69 O    -0.01074   -0.00783    0.00016
 70 O     0.00568   -0.02218   -0.00742
 71 O    -0.00321   -0.00045    0.01493
 72 O    -0.00411   -0.00821   -0.00536

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188651    1.483299   14.200029    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470601    3.700256   14.178927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749752    1.485670   14.199802    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036075    3.708226   14.207012    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383334    4.443199   16.283770    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072583    2.204690   16.286981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814002    4.446930   16.317181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497040    2.217740   16.313093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752419    5.924688   14.198006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036139    8.155510   14.189932    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319289    5.925642   14.197534    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601658    8.153744   14.190322    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630693    6.668057   16.284703    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337482    8.896241   16.287494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065845    6.681430   16.281921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323437    1.479523   14.188703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635309    3.710667   14.216761    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.289959    4.440300   16.388807    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627632    2.215632   16.281721    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184027    5.918609   14.208806    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463561    8.144723   14.190900    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763348    8.896821   16.269222    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488412    6.689929   16.297471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193050    8.898299   16.270573    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302090    1.225268   20.047571    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067775    2.082493   19.104738    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868143    2.073137   20.925729    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913183    4.291691   20.025636    ( 0.0000,  0.0000,  0.0000)
  52 H      2.755009    4.239399   17.514759    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629118    3.577474   20.088861    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980461    4.678006   19.028999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513329    1.283885   20.806942    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240865    3.439883   20.280876    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441544    5.911273   20.782161    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741450    6.674771   20.967089    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788563    8.707241   20.035445    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997023    8.851880   19.026067    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604394    7.822480   20.453491    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970547    8.470688   18.973553    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700892    5.646154   20.456327    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616740    7.244449   20.556415    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481549    2.107929   20.001180    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879962    4.249205   19.776059    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098479    8.688528   19.929120    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902399    2.133912   21.162064    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050572    6.788522   21.070149    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810648    8.724856   19.986647    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096515    4.475237   19.989202    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165940    6.458697   20.832395    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:12  -5.60   +inf  -266.126514    2             
iter:   2  07:42:17  -5.28  -3.63  -266.125947    2             
iter:   3  07:43:22  -6.23  -3.72  -266.124896    2             
iter:   4  07:44:28  -7.33  -4.80  -266.124893    2             
iter:   5  07:45:33  -7.72  -4.93  -266.124882    2             

Converged after 5 iterations.

Dipole moment: (26.152973, 27.290678, -1.122573) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.578390
Potential:     +457.323591
External:        +0.000000
XC:            -124.507210
Entropy (-ST):   -0.542737
Local:          +10.908495
--------------------------
Free energy:   -266.396250
Extrapolated:  -266.124882

Fermi level: -3.24777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52357    0.23509
  0   295     -3.41392    0.21011
  0   296     -3.37557    0.19553
  0   297     -3.26049    0.13294

  1   294     -3.63495    0.24490
  1   295     -3.53796    0.23698
  1   296     -3.48043    0.22776
  1   297     -3.36524    0.19099



Forces in eV/Ang:
  0 Cu    0.01248    0.00134    0.03879
  1 Cu   -0.00105   -0.01033    0.04081
  2 Cu   -0.01631    0.00124    0.04028
  3 Cu   -0.00410   -0.00369    0.04536
  4 Cu    0.05277   -0.01797   -0.06607
  5 Cu    0.01459   -0.00492   -0.01008
  6 Cu    0.02671    0.04458    0.05209
  7 Cu   -0.00288    0.00665   -0.01042
  8 Cu    0.00937    0.00474    0.00068
  9 Cu    0.01193    0.00359   -0.00454
 10 Cu    0.00478    0.00423    0.00183
 11 Cu    0.00974    0.00140    0.00713
 12 Cu    0.02924    0.00950   -0.00602
 13 Cu    0.02989   -0.00525   -0.01149
 14 Cu    0.05776    0.00713    0.01813
 15 Cu    0.02132    0.02998    0.03284
 16 Cu    0.00056    0.00825    0.03050
 17 Cu    0.00010    0.01374    0.03044
 18 Cu   -0.00032    0.00175    0.05086
 19 Cu    0.00402    0.01171    0.03891
 20 Cu    0.01066   -0.00811   -0.01953
 21 Cu    0.01969   -0.01267   -0.03872
 22 Cu    0.00887   -0.01145    0.00833
 23 Cu    0.00754    0.00150    0.00787
 24 Cu    0.00829    0.00643   -0.00493
 25 Cu    0.01010    0.00158   -0.00549
 26 Cu    0.00699    0.00186   -0.00343
 27 Cu    0.02079   -0.00075   -0.00318
 28 Cu    0.01548    0.00048   -0.00456
 29 Cu    0.01810    0.00739   -0.00755
 30 Cu    0.00460   -0.00404    0.06270
 31 Cu    0.00520   -0.01234    0.03561
 32 Cu    0.03334    0.00243   -0.00742
 33 Cu   -0.01676   -0.01626   -0.05842
 34 Cu    0.01253    0.00214   -0.00519
 35 Cu    0.01796    0.00462    0.00474
 36 Cu    0.04274   -0.00721    0.04432
 37 Cu    0.00888   -0.00265   -0.00775
 38 Cu   -0.00029    0.00151    0.06064
 39 Cu   -0.00352    0.00328    0.05038
 40 Cu    0.00392   -0.02238   -0.02349
 41 Cu    0.01751   -0.01084   -0.04529
 42 Cu    0.00651    0.02744   -0.03720
 43 Cu    0.00633   -0.00430    0.00776
 44 Cu    0.00555    0.00489   -0.00441
 45 Cu    0.01084    0.00747   -0.00570
 46 Cu    0.01750    0.02230   -0.00982
 47 Cu    0.01362    0.00675   -0.00585
 48 H    -0.00698    0.00101   -0.00099
 49 H     0.00979   -0.00460    0.00792
 50 H     0.00343   -0.00304    0.05685
 51 H     0.02391   -0.01942   -0.01596
 52 H    -0.56764   -0.11449   -0.35680
 53 H    -0.00622    0.00117    0.00861
 54 H     0.00240   -0.00297    0.00908
 55 H    -0.00377   -0.00299    0.06142
 56 H    -0.00061    0.00177    0.07684
 57 H    -0.00279    0.00116    0.01008
 58 H    -0.00836   -0.00408    0.00078
 59 H     0.00800    0.00333    0.00778
 60 H    -0.00491   -0.02093   -0.00604
 61 H    -0.00420   -0.00397    0.00009
 62 H    -0.00479   -0.00805    0.00147
 63 H    -0.00766   -0.02196    0.00061
 64 H    -0.00295   -0.01599    0.00295
 65 O    -0.03013   -0.00037   -0.04731
 66 O     0.03231   -0.01268   -0.00254
 67 O    -0.00174   -0.00920   -0.00447
 68 O     0.01190    0.02124    0.00528
 69 O    -0.01098   -0.00466    0.00136
 70 O     0.00487   -0.02277   -0.00531
 71 O    -0.00349   -0.00203    0.01366
 72 O    -0.00327   -0.01097   -0.00460

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188713    1.483363   14.200062    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470633    3.700315   14.178910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749748    1.485721   14.199827    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036093    3.708258   14.207031    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383307    4.443302   16.283740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072683    2.204738   16.286955    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813988    4.446963   16.317415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497128    2.218171   16.313508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752440    5.924682   14.198102    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036170    8.155560   14.189904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319317    5.925671   14.197506    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601690    8.153787   14.190298    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630755    6.668104   16.284697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337529    8.896276   16.287475    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065846    6.681470   16.281887    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323461    1.479563   14.188702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635277    3.710676   14.216693    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.289679    4.440285   16.388570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627598    2.215632   16.281675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184047    5.918627   14.208813    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463589    8.144796   14.190854    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763358    8.896909   16.269180    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488411    6.690062   16.297374    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193118    8.898406   16.270541    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302112    1.225229   20.047561    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068108    2.082460   19.104941    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868106    2.073127   20.925643    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913133    4.291586   20.025487    ( 0.0000,  0.0000,  0.0000)
  52 H      2.754747    4.237328   17.514053    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629073    3.577471   20.088894    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980469    4.677994   19.029038    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513222    1.283782   20.806828    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240757    3.439741   20.280835    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441509    5.911288   20.782239    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741405    6.674740   20.967109    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788607    8.707224   20.035490    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996931    8.851599   19.025959    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604381    7.822487   20.453464    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970520    8.470648   18.973578    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700862    5.646053   20.456248    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616726    7.244341   20.556411    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481222    2.107946   20.000557    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879989    4.249246   19.775750    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098485    8.688433   19.929038    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902445    2.134243   21.161085    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050489    6.788456   21.070171    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810675    8.724605   19.986540    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096481    4.475210   19.989295    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165877    6.458652   20.832397    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:09  -5.34   +inf  -266.128281    3             
iter:   2  07:49:14  -5.06  -3.51  -266.127322    2             
iter:   3  07:50:19  -5.97  -3.62  -266.125589    2             
iter:   4  07:51:25  -6.89  -4.56  -266.125572    2             
iter:   5  07:52:30  -7.32  -4.76  -266.125552    2             
iter:   6  07:53:36  -7.73  -4.73  -266.125541    2             

Converged after 6 iterations.

Dipole moment: (26.156338, 27.292738, -1.121740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.522715
Potential:     +457.282080
External:        +0.000000
XC:            -124.521407
Entropy (-ST):   -0.542745
Local:          +10.907872
--------------------------
Free energy:   -266.396914
Extrapolated:  -266.125541

Fermi level: -3.24705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52295    0.23510
  0   295     -3.41322    0.21011
  0   296     -3.37487    0.19553
  0   297     -3.25982    0.13297

  1   294     -3.63428    0.24490
  1   295     -3.53720    0.23698
  1   296     -3.47973    0.22777
  1   297     -3.36449    0.19098



Forces in eV/Ang:
  0 Cu    0.01252    0.00206    0.03841
  1 Cu   -0.00099   -0.01037    0.04045
  2 Cu   -0.01642    0.00200    0.03985
  3 Cu   -0.00417   -0.00373    0.04507
  4 Cu    0.05277   -0.01811   -0.06558
  5 Cu    0.01465   -0.00414   -0.01007
  6 Cu    0.02655    0.04438    0.05191
  7 Cu   -0.00290    0.00730   -0.01046
  8 Cu    0.00983    0.00494    0.00168
  9 Cu    0.01229    0.00362   -0.00361
 10 Cu    0.00452    0.00455    0.00288
 11 Cu    0.00938    0.00155    0.00793
 12 Cu    0.02861    0.01032   -0.00586
 13 Cu    0.02950   -0.00506   -0.01245
 14 Cu    0.06004    0.00973    0.01604
 15 Cu    0.02152    0.02858    0.03138
 16 Cu    0.00060    0.00759    0.03028
 17 Cu    0.00007    0.01376    0.03006
 18 Cu   -0.00028    0.00106    0.05066
 19 Cu    0.00411    0.01172    0.03861
 20 Cu    0.01063   -0.00789   -0.01943
 21 Cu    0.01948   -0.01323   -0.03798
 22 Cu    0.00892   -0.01197    0.00855
 23 Cu    0.00752    0.00123    0.00946
 24 Cu    0.00796    0.00608   -0.00346
 25 Cu    0.00973    0.00144   -0.00402
 26 Cu    0.00703    0.00165   -0.00193
 27 Cu    0.02066   -0.00106   -0.00195
 28 Cu    0.01506   -0.00052   -0.00480
 29 Cu    0.01761    0.00686   -0.00625
 30 Cu    0.00466   -0.00333    0.06222
 31 Cu    0.00522   -0.01240    0.03529
 32 Cu    0.03337    0.00305   -0.00747
 33 Cu   -0.01657   -0.01648   -0.05821
 34 Cu    0.01222    0.00237   -0.00434
 35 Cu    0.01778    0.00464    0.00559
 36 Cu    0.04285   -0.00517    0.04414
 37 Cu    0.00893   -0.00239   -0.00988
 38 Cu   -0.00037    0.00081    0.06031
 39 Cu   -0.00356    0.00326    0.05006
 40 Cu    0.00392   -0.02222   -0.02321
 41 Cu    0.01762   -0.01085   -0.04471
 42 Cu    0.00673    0.02689   -0.03659
 43 Cu    0.00669   -0.00434    0.00916
 44 Cu    0.00573    0.00473   -0.00307
 45 Cu    0.01078    0.00699   -0.00521
 46 Cu    0.01773    0.02174   -0.00882
 47 Cu    0.01394    0.00627   -0.00593
 48 H    -0.01155    0.00758   -0.00263
 49 H    -0.00915   -0.00649   -0.03337
 50 H     0.01342   -0.00392    0.05268
 51 H     0.02794   -0.01803   -0.01807
 52 H    -0.56869   -0.11640   -0.35489
 53 H    -0.00660    0.00124    0.00839
 54 H     0.00277   -0.00321    0.01126
 55 H    -0.00116    0.00122    0.06176
 56 H    -0.00119    0.00747    0.07173
 57 H    -0.00209   -0.00113    0.00930
 58 H    -0.00953   -0.00467    0.00051
 59 H     0.00800    0.00271    0.00744
 60 H    -0.00470   -0.02098   -0.00728
 61 H    -0.00423   -0.00443    0.00010
 62 H    -0.00538   -0.00935   -0.00343
 63 H    -0.00710   -0.02049    0.00100
 64 H    -0.00468   -0.01419    0.00195
 65 O     0.00056   -0.00909    0.00409
 66 O     0.02808   -0.01776    0.00397
 67 O    -0.00151   -0.00631    0.00231
 68 O    -0.00432    0.01399    0.00566
 69 O    -0.00992   -0.00114    0.00188
 70 O     0.00398   -0.02061   -0.00284
 71 O    -0.00302   -0.00092    0.01113
 72 O    -0.00219   -0.01577   -0.00430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188797    1.483448   14.200110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470677    3.700394   14.178888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749742    1.485789   14.199863    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036116    3.708301   14.207057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383268    4.443444   16.283698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072816    2.204802   16.286915    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813981    4.447018   16.317715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497245    2.218739   16.314054    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752469    5.924673   14.198235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036211    8.155625   14.189872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319353    5.925710   14.197473    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601732    8.153843   14.190272    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630838    6.668167   16.284694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337590    8.896318   16.287446    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065845    6.681523   16.281847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323492    1.479617   14.188702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635234    3.710690   14.216604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.289309    4.440275   16.388252    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627553    2.215632   16.281597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184076    5.918652   14.208828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463627    8.144894   14.190797    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763370    8.897024   16.269125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488411    6.690241   16.297247    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193211    8.898547   16.270494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302111    1.225222   20.047538    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068437    2.082407   19.104962    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868114    2.073111   20.925505    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913090    4.291453   20.025271    ( 0.0000,  0.0000,  0.0000)
  52 H      2.754391    4.234543   17.513120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629010    3.577464   20.088938    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980480    4.677976   19.029103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513093    1.283672   20.806681    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240608    3.439581   20.280753    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441465    5.911293   20.782338    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741338    6.674695   20.967135    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788665    8.707197   20.035547    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996811    8.851222   19.025806    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604367    7.822497   20.453426    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970480    8.470586   18.973580    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700826    5.645928   20.456144    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616696    7.244207   20.556400    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480949    2.107924   19.999998    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880001    4.249273   19.775368    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098490    8.688324   19.928968    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902422    2.134652   21.159776    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050380    6.788385   21.070204    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810706    8.724278   19.986413    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096438    4.475179   19.989407    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165798    6.458566   20.832400    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:20  -5.65   +inf  -266.127030    2             
iter:   2  07:56:25  -5.81  -3.84  -266.126791    2             
iter:   3  07:57:31  -6.57  -4.00  -266.126479    2             
iter:   4  07:58:36  -6.32  -4.41  -266.126401    2             
iter:   5  07:59:41  -7.63  -4.68  -266.126405    2             

Converged after 5 iterations.

Dipole moment: (26.160484, 27.295561, -1.120231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.411591
Potential:     +457.189938
External:        +0.000000
XC:            -124.540540
Entropy (-ST):   -0.542734
Local:          +10.907155
--------------------------
Free energy:   -266.397772
Extrapolated:  -266.126405

Fermi level: -3.24610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52191    0.23509
  0   295     -3.41225    0.21011
  0   296     -3.37399    0.19557
  0   297     -3.25887    0.13297

  1   294     -3.63340    0.24491
  1   295     -3.53613    0.23697
  1   296     -3.47877    0.22777
  1   297     -3.36347    0.19095



Forces in eV/Ang:
  0 Cu    0.01254    0.00200    0.03817
  1 Cu   -0.00106   -0.01023    0.04011
  2 Cu   -0.01632    0.00193    0.03958
  3 Cu   -0.00405   -0.00358    0.04478
  4 Cu    0.05270   -0.01799   -0.06588
  5 Cu    0.01479   -0.00402   -0.01031
  6 Cu    0.02635    0.04462    0.05155
  7 Cu   -0.00320    0.00733   -0.01068
  8 Cu    0.00970    0.00448    0.00030
  9 Cu    0.01206    0.00373   -0.00523
 10 Cu    0.00446    0.00400    0.00144
 11 Cu    0.00909    0.00177    0.00639
 12 Cu    0.02881    0.00990   -0.00786
 13 Cu    0.02900   -0.00529   -0.01302
 14 Cu    0.06046    0.00874    0.01185
 15 Cu    0.02155    0.02964    0.03083
 16 Cu    0.00047    0.00770    0.02995
 17 Cu   -0.00002    0.01360    0.02974
 18 Cu   -0.00029    0.00112    0.05042
 19 Cu    0.00404    0.01158    0.03835
 20 Cu    0.01052   -0.00806   -0.01984
 21 Cu    0.01925   -0.01316   -0.03825
 22 Cu    0.00891   -0.01185    0.00812
 23 Cu    0.00733    0.00188    0.00774
 24 Cu    0.00758    0.00582   -0.00455
 25 Cu    0.00962    0.00169   -0.00512
 26 Cu    0.00712    0.00154   -0.00290
 27 Cu    0.02039   -0.00027   -0.00446
 28 Cu    0.01505   -0.00087   -0.00600
 29 Cu    0.01763    0.00767   -0.00870
 30 Cu    0.00454   -0.00346    0.06194
 31 Cu    0.00518   -0.01227    0.03492
 32 Cu    0.03356    0.00316   -0.00768
 33 Cu   -0.01629   -0.01643   -0.05861
 34 Cu    0.01205    0.00184   -0.00588
 35 Cu    0.01804    0.00491    0.00449
 36 Cu    0.04614   -0.00684    0.04381
 37 Cu    0.00887   -0.00249   -0.00995
 38 Cu   -0.00025    0.00083    0.06000
 39 Cu   -0.00342    0.00309    0.04977
 40 Cu    0.00410   -0.02231   -0.02334
 41 Cu    0.01766   -0.01107   -0.04470
 42 Cu    0.00703    0.02697   -0.03699
 43 Cu    0.00673   -0.00396    0.00799
 44 Cu    0.00570    0.00395   -0.00422
 45 Cu    0.01060    0.00623   -0.00699
 46 Cu    0.01725    0.02339   -0.01205
 47 Cu    0.01372    0.00559   -0.00718
 48 H    -0.01571    0.01259   -0.00507
 49 H    -0.02274   -0.00799   -0.06399
 50 H     0.02084   -0.00436    0.04761
 51 H     0.03046   -0.01707   -0.02042
 52 H    -0.57066   -0.12201   -0.35325
 53 H    -0.00764    0.00078    0.00805
 54 H     0.00275   -0.00385    0.01323
 55 H     0.00147    0.00476    0.06044
 56 H    -0.00051    0.01072    0.06686
 57 H    -0.00192   -0.00311    0.00902
 58 H    -0.01075   -0.00534    0.00034
 59 H     0.00782    0.00185    0.00701
 60 H    -0.00467   -0.02197   -0.00811
 61 H    -0.00429   -0.00446   -0.00019
 62 H    -0.00599   -0.01014   -0.00645
 63 H    -0.00645   -0.01918    0.00116
 64 H    -0.00621   -0.01260    0.00099
 65 O     0.02007   -0.01326    0.03312
 66 O     0.02308   -0.02178    0.00673
 67 O    -0.00218   -0.00669    0.00651
 68 O    -0.01528    0.01371   -0.00161
 69 O    -0.00980   -0.00034    0.00374
 70 O     0.00226   -0.02304   -0.00097
 71 O    -0.00327   -0.00032    0.00909
 72 O    -0.00170   -0.01825   -0.00411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188903    1.483553   14.200167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470732    3.700491   14.178857    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749732    1.485872   14.199906    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036141    3.708356   14.207085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383220    4.443620   16.283637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072977    2.204879   16.286858    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.813983    4.447091   16.318063    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497392    2.219440   16.314724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752503    5.924664   14.198398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036259    8.155703   14.189831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319395    5.925760   14.197432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601785    8.153913   14.190240    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630940    6.668248   16.284683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337665    8.896366   16.287403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065842    6.681592   16.281790    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323529    1.479682   14.188699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635183    3.710707   14.216492    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.288867    4.440263   16.387859    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627497    2.215631   16.281489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184112    5.918684   14.208845    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463674    8.145011   14.190725    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763383    8.897161   16.269051    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488409    6.690468   16.297079    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193325    8.898718   16.270430    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302073    1.225263   20.047493    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068712    2.082329   19.104693    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868195    2.073088   20.925301    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913066    4.291296   20.024984    ( 0.0000,  0.0000,  0.0000)
  52 H      2.753933    4.231060   17.511975    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628925    3.577452   20.088991    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980495    4.677952   19.029199    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512955    1.283569   20.806499    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240425    3.439417   20.280615    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441414    5.911282   20.782457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741246    6.674632   20.967165    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788737    8.707158   20.035616    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996662    8.850748   19.025606    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604351    7.822508   20.453376    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970426    8.470500   18.973549    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700785    5.645783   20.456016    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616646    7.244055   20.556377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480803    2.107850   19.999613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879981    4.249269   19.774927    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098494    8.688202   19.928926    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902291    2.135135   21.158128    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050248    6.788314   21.070256    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810732    8.723870   19.986272    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096385    4.475145   19.989529    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165704    6.458432   20.832406    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:01:26  -5.16   +inf  -266.131023    3             
iter:   2  08:02:31  -4.97  -3.46  -266.129765    2             
iter:   3  08:03:36  -5.83  -3.59  -266.127608    2             
iter:   4  08:04:42  -6.27  -4.35  -266.127523    2             
iter:   5  08:05:47  -7.43  -4.71  -266.127511    2             

Converged after 5 iterations.

Dipole moment: (26.167359, 27.299903, -1.119275) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.452520
Potential:     +457.233473
External:        +0.000000
XC:            -124.541307
Entropy (-ST):   -0.542717
Local:          +10.904201
--------------------------
Free energy:   -266.398869
Extrapolated:  -266.127511

Fermi level: -3.24541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52122    0.23509
  0   295     -3.41153    0.21010
  0   296     -3.37333    0.19558
  0   297     -3.25818    0.13297

  1   294     -3.63280    0.24491
  1   295     -3.53537    0.23696
  1   296     -3.47807    0.22776
  1   297     -3.36272    0.19093



Forces in eV/Ang:
  0 Cu    0.01256    0.00200    0.03812
  1 Cu   -0.00107   -0.01016    0.03992
  2 Cu   -0.01630    0.00191    0.03949
  3 Cu   -0.00403   -0.00353    0.04467
  4 Cu    0.05270   -0.01790   -0.06595
  5 Cu    0.01483   -0.00384   -0.01077
  6 Cu    0.02623    0.04477    0.05110
  7 Cu   -0.00329    0.00744   -0.01100
  8 Cu    0.00969    0.00456    0.00062
  9 Cu    0.01186    0.00341   -0.00537
 10 Cu    0.00430    0.00405    0.00182
 11 Cu    0.00891    0.00165    0.00615
 12 Cu    0.02889    0.00879   -0.00611
 13 Cu    0.02869   -0.00536   -0.01086
 14 Cu    0.06259    0.00896    0.01002
 15 Cu    0.02129    0.02895    0.03204
 16 Cu    0.00047    0.00776    0.02983
 17 Cu   -0.00007    0.01354    0.02966
 18 Cu   -0.00030    0.00114    0.05039
 19 Cu    0.00406    0.01151    0.03829
 20 Cu    0.01054   -0.00810   -0.02024
 21 Cu    0.01910   -0.01316   -0.03831
 22 Cu    0.00898   -0.01180    0.00767
 23 Cu    0.00723    0.00201    0.00693
 24 Cu    0.00751    0.00572   -0.00464
 25 Cu    0.00957    0.00177   -0.00520
 26 Cu    0.00703    0.00154   -0.00287
 27 Cu    0.01998    0.00008   -0.00308
 28 Cu    0.01500   -0.00055   -0.00426
 29 Cu    0.01779    0.00797   -0.00723
 30 Cu    0.00451   -0.00356    0.06186
 31 Cu    0.00518   -0.01218    0.03479
 32 Cu    0.03367    0.00331   -0.00782
 33 Cu   -0.01614   -0.01636   -0.05883
 34 Cu    0.01191    0.00173   -0.00597
 35 Cu    0.01814    0.00479    0.00456
 36 Cu    0.04708   -0.00745    0.04556
 37 Cu    0.00904   -0.00224   -0.00806
 38 Cu   -0.00023    0.00085    0.05993
 39 Cu   -0.00339    0.00299    0.04971
 40 Cu    0.00417   -0.02239   -0.02354
 41 Cu    0.01772   -0.01128   -0.04469
 42 Cu    0.00720    0.02706   -0.03717
 43 Cu    0.00664   -0.00391    0.00749
 44 Cu    0.00558    0.00363   -0.00451
 45 Cu    0.01065    0.00698   -0.00509
 46 Cu    0.01683    0.02372   -0.01111
 47 Cu    0.01335    0.00637   -0.00525
 48 H    -0.01585    0.01287   -0.00530
 49 H    -0.02786   -0.00924   -0.07677
 50 H     0.02352   -0.00494    0.04388
 51 H     0.03150   -0.01573   -0.02225
 52 H    -0.57251   -0.12728   -0.35063
 53 H    -0.00771    0.00100    0.00802
 54 H     0.00285   -0.00404    0.01425
 55 H     0.00245    0.00560    0.05793
 56 H    -0.00009    0.01424    0.06168
 57 H    -0.00190   -0.00453    0.00878
 58 H    -0.01190   -0.00606    0.00016
 59 H     0.00707    0.00089    0.00672
 60 H    -0.00486   -0.02281   -0.00773
 61 H    -0.00436   -0.00468   -0.00002
 62 H    -0.00607   -0.01050   -0.00702
 63 H    -0.00620   -0.01850    0.00119
 64 H    -0.00721   -0.01211    0.00035
 65 O     0.03931   -0.01711    0.06351
 66 O     0.01838   -0.02682    0.01121
 67 O    -0.00229   -0.00678    0.00980
 68 O    -0.02618    0.01146   -0.00714
 69 O    -0.00914    0.00156    0.00509
 70 O     0.00135   -0.02322    0.00028
 71 O    -0.00346    0.00031    0.00652
 72 O    -0.00085   -0.02184   -0.00380

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189030    1.483675   14.200233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470796    3.700605   14.178816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749719    1.485968   14.199956    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036168    3.708421   14.207113    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383163    4.443823   16.283566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.073163    2.204970   16.286795    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814003    4.447181   16.318448    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497565    2.220262   16.315513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752542    5.924655   14.198586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036313    8.155794   14.189783    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319444    5.925821   14.197383    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601848    8.153994   14.190202    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631057    6.668348   16.284670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337752    8.896421   16.287354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065838    6.681676   16.281725    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323570    1.479756   14.188691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635123    3.710728   14.216359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.288363    4.440247   16.387403    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627434    2.215630   16.281361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184156    5.918724   14.208863    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463730    8.145146   14.190638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763399    8.897322   16.268965    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488404    6.690742   16.296876    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193459    8.898921   16.270356    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301998    1.225350   20.047428    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068918    2.082225   19.104103    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868352    2.073057   20.925022    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913062    4.291122   20.024620    ( 0.0000,  0.0000,  0.0000)
  52 H      2.753370    4.226905   17.510640    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628821    3.577436   20.089052    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980514    4.677920   19.029328    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512810    1.283476   20.806277    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240209    3.439264   20.280405    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441357    5.911249   20.782593    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741126    6.674550   20.967198    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788819    8.707104   20.035694    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996487    8.850180   19.025363    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604334    7.822520   20.453315    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970358    8.470390   18.973483    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700742    5.645624   20.455865    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616572    7.243888   20.556341    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480850    2.107712   19.999508    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879912    4.249214   19.774448    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098494    8.688065   19.928922    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902017    2.135678   21.156148    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050096    6.788249   21.070330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810751    8.723384   19.986124    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096323    4.475112   19.989651    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165600    6.458237   20.832414    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:32  -5.07   +inf  -266.132946    2             
iter:   2  08:08:37  -4.90  -3.44  -266.131468    2             
iter:   3  08:09:43  -5.81  -3.55  -266.128962    2             
iter:   4  08:10:48  -6.26  -4.47  -266.128894    2             
iter:   5  08:11:53  -7.16  -4.67  -266.128888    2             
iter:   6  08:12:59  -7.30  -4.71  -266.128875    2             
iter:   7  08:14:04  -7.49  -4.96  -266.128877    2             

Converged after 7 iterations.

Dipole moment: (26.176093, 27.305501, -1.118782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.501328
Potential:     +457.279073
External:        +0.000000
XC:            -124.538228
Entropy (-ST):   -0.542709
Local:          +10.902960
--------------------------
Free energy:   -266.400232
Extrapolated:  -266.128877

Fermi level: -3.24459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52038    0.23509
  0   295     -3.41072    0.21010
  0   296     -3.37254    0.19559
  0   297     -3.25736    0.13297

  1   294     -3.63203    0.24491
  1   295     -3.53440    0.23694
  1   296     -3.47726    0.22777
  1   297     -3.36187    0.19092



Forces in eV/Ang:
  0 Cu    0.01237    0.00191    0.03916
  1 Cu   -0.00094   -0.01089    0.04112
  2 Cu   -0.01636    0.00178    0.04065
  3 Cu   -0.00430   -0.00443    0.04570
  4 Cu    0.05306   -0.01841   -0.06493
  5 Cu    0.01452   -0.00444   -0.01035
  6 Cu    0.02653    0.04422    0.05142
  7 Cu   -0.00279    0.00692   -0.01014
  8 Cu    0.01086    0.00559    0.00292
  9 Cu    0.01197    0.00282   -0.00371
 10 Cu    0.00359    0.00536    0.00469
 11 Cu    0.00886    0.00146    0.00751
 12 Cu    0.02850    0.00835   -0.00340
 13 Cu    0.02950   -0.00531   -0.01024
 14 Cu    0.06616    0.01651    0.00821
 15 Cu    0.02066    0.02299    0.02919
 16 Cu    0.00088    0.00787    0.03084
 17 Cu    0.00017    0.01418    0.03080
 18 Cu   -0.00045    0.00140    0.05121
 19 Cu    0.00423    0.01226    0.03925
 20 Cu    0.01105   -0.00743   -0.01905
 21 Cu    0.01921   -0.01237   -0.03668
 22 Cu    0.00931   -0.01101    0.00876
 23 Cu    0.00741    0.00163    0.00797
 24 Cu    0.00841    0.00566   -0.00436
 25 Cu    0.00976    0.00258   -0.00455
 26 Cu    0.00652    0.00124   -0.00290
 27 Cu    0.01983   -0.00077   -0.00095
 28 Cu    0.01487   -0.00005   -0.00260
 29 Cu    0.01754    0.00676   -0.00504
 30 Cu    0.00476   -0.00361    0.06300
 31 Cu    0.00531   -0.01283    0.03611
 32 Cu    0.03359    0.00267   -0.00702
 33 Cu   -0.01672   -0.01677   -0.05802
 34 Cu    0.01177    0.00161   -0.00577
 35 Cu    0.01805    0.00456    0.00518
 36 Cu    0.04306   -0.00152    0.04482
 37 Cu    0.00928   -0.00183   -0.00540
 38 Cu   -0.00047    0.00118    0.06085
 39 Cu   -0.00379    0.00362    0.05073
 40 Cu    0.00381   -0.02219   -0.02265
 41 Cu    0.01770   -0.01117   -0.04350
 42 Cu    0.00681    0.02834   -0.03597
 43 Cu    0.00643   -0.00375    0.00772
 44 Cu    0.00552    0.00461   -0.00481
 45 Cu    0.01104    0.01009   -0.00412
 46 Cu    0.01720    0.01903   -0.00759
 47 Cu    0.01354    0.00958   -0.00368
 48 H    -0.01162    0.00620   -0.00459
 49 H    -0.02236   -0.00874   -0.06076
 50 H     0.02050   -0.00576    0.04315
 51 H     0.03037   -0.01257   -0.02153
 52 H    -0.57276   -0.12494   -0.34575
 53 H    -0.00688    0.00210    0.00777
 54 H     0.00250   -0.00350    0.01336
 55 H     0.00246    0.00099    0.05479
 56 H     0.00058    0.02069    0.05627
 57 H    -0.00218   -0.00463    0.00815
 58 H    -0.01221   -0.00646   -0.00023
 59 H     0.00506    0.00001    0.00644
 60 H    -0.00432   -0.02067   -0.00483
 61 H    -0.00483   -0.00570    0.00082
 62 H    -0.00536   -0.00969   -0.00411
 63 H    -0.00654   -0.01868    0.00141
 64 H    -0.00659   -0.01293    0.00065
 65 O     0.02407   -0.00716    0.05334
 66 O     0.02379   -0.03012    0.02511
 67 O    -0.00072   -0.00270    0.00463
 68 O    -0.01750    0.00348    0.00170
 69 O    -0.00764    0.00671    0.00270
 70 O     0.00706   -0.01077   -0.00120
 71 O    -0.00324   -0.00167    0.00672
 72 O     0.00004   -0.02375   -0.00285

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189181    1.483819   14.200318    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470869    3.700732   14.178774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749700    1.486084   14.200025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036197    3.708495   14.207148    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383096    4.444053   16.283497    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.073378    2.205073   16.286730    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814056    4.447320   16.318864    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497762    2.221177   16.316409    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752587    5.924645   14.198802    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036378    8.155896   14.189727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319500    5.925895   14.197327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601919    8.154086   14.190158    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631189    6.668462   16.284664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337852    8.896485   16.287306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065832    6.681769   16.281660    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323615    1.479839   14.188681    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.635056    3.710752   14.216206    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.287779    4.440254   16.386883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627363    2.215632   16.281223    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184206    5.918772   14.208881    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463793    8.145302   14.190535    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763418    8.897520   16.268872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488398    6.691043   16.296653    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193612    8.899167   16.270279    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301906    1.225453   20.047346    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069082    2.082095   19.103270    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868570    2.073015   20.924670    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913074    4.290942   20.024183    ( 0.0000,  0.0000,  0.0000)
  52 H      2.752713    4.222092   17.509143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628700    3.577420   20.089121    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980533    4.677883   19.029486    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512659    1.283376   20.806007    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239965    3.439146   20.280104    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441292    5.911196   20.782744    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740976    6.674448   20.967233    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788902    8.707032   20.035780    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996288    8.849528   19.025092    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604313    7.822530   20.453247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970279    8.470260   18.973398    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700694    5.645450   20.455692    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616477    7.243701   20.556294    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481018    2.107556   19.999627    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879819    4.249093   19.773988    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098498    8.687932   19.928935    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901640    2.136249   21.153879    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049931    6.788211   21.070416    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810787    8.722875   19.985962    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096252    4.475071   19.989774    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165489    6.457975   20.832428    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:48  -5.48   +inf  -266.130871    2             
iter:   2  08:16:54  -5.95  -3.91  -266.130721    2             
iter:   3  08:17:59  -6.78  -4.00  -266.130515    2             
iter:   4  08:19:05  -6.68  -4.41  -266.130490    2             
iter:   5  08:20:10  -7.30  -4.59  -266.130472    2             
iter:   6  08:21:16  -7.62  -4.78  -266.130471    2             

Converged after 6 iterations.

Dipole moment: (26.186067, 27.309468, -1.117852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.504477
Potential:     +457.282655
External:        +0.000000
XC:            -124.537600
Entropy (-ST):   -0.542706
Local:          +10.900304
--------------------------
Free energy:   -266.401824
Extrapolated:  -266.130471

Fermi level: -3.24397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51984    0.23510
  0   295     -3.41009    0.21010
  0   296     -3.37197    0.19561
  0   297     -3.25679    0.13300

  1   294     -3.63157    0.24492
  1   295     -3.53367    0.23693
  1   296     -3.47665    0.22777
  1   297     -3.36117    0.19088



Forces in eV/Ang:
  0 Cu    0.01239    0.00232    0.03873
  1 Cu   -0.00106   -0.01005    0.04050
  2 Cu   -0.01621    0.00224    0.04012
  3 Cu   -0.00415   -0.00360    0.04537
  4 Cu    0.05285   -0.01804   -0.06467
  5 Cu    0.01477   -0.00308   -0.01031
  6 Cu    0.02604    0.04465    0.05070
  7 Cu   -0.00330    0.00806   -0.01025
  8 Cu    0.01110    0.00510    0.00292
  9 Cu    0.01202    0.00253   -0.00515
 10 Cu    0.00319    0.00487    0.00443
 11 Cu    0.00842    0.00126    0.00640
 12 Cu    0.02863    0.00900   -0.00273
 13 Cu    0.03016   -0.00664   -0.01009
 14 Cu    0.06771    0.01849    0.00471
 15 Cu    0.02030    0.02210    0.02872
 16 Cu    0.00068    0.00759    0.03022
 17 Cu    0.00012    0.01332    0.02999
 18 Cu   -0.00045    0.00102    0.05087
 19 Cu    0.00407    0.01139    0.03860
 20 Cu    0.01079   -0.00779   -0.01969
 21 Cu    0.01854   -0.01327   -0.03676
 22 Cu    0.00942   -0.01182    0.00787
 23 Cu    0.00709    0.00179    0.00824
 24 Cu    0.00758    0.00572   -0.00298
 25 Cu    0.00922    0.00227   -0.00356
 26 Cu    0.00681    0.00167   -0.00123
 27 Cu    0.02001    0.00004    0.00119
 28 Cu    0.01494   -0.00085   -0.00090
 29 Cu    0.01679    0.00739   -0.00315
 30 Cu    0.00459   -0.00322    0.06237
 31 Cu    0.00531   -0.01200    0.03552
 32 Cu    0.03393    0.00385   -0.00713
 33 Cu   -0.01599   -0.01660   -0.05814
 34 Cu    0.01142    0.00151   -0.00543
 35 Cu    0.01810    0.00422    0.00509
 36 Cu    0.04568   -0.00063    0.04600
 37 Cu    0.00841   -0.00296   -0.00468
 38 Cu   -0.00030    0.00077    0.06024
 39 Cu   -0.00358    0.00270    0.05004
 40 Cu    0.00419   -0.02248   -0.02289
 41 Cu    0.01775   -0.01182   -0.04331
 42 Cu    0.00749    0.02741   -0.03622
 43 Cu    0.00694   -0.00370    0.00877
 44 Cu    0.00558    0.00452   -0.00343
 45 Cu    0.01062    0.00806   -0.00310
 46 Cu    0.01677    0.02140   -0.00717
 47 Cu    0.01329    0.00805   -0.00195
 48 H    -0.00595   -0.00214   -0.00302
 49 H    -0.00637   -0.00814   -0.02738
 50 H     0.01286   -0.00587    0.04090
 51 H     0.02713   -0.01154   -0.02215
 52 H    -0.57474   -0.13246   -0.34380
 53 H    -0.00667    0.00228    0.00810
 54 H     0.00201   -0.00292    0.01202
 55 H     0.00051   -0.00491    0.04831
 56 H     0.00292    0.01832    0.05369
 57 H    -0.00336   -0.00334    0.00884
 58 H    -0.01215   -0.00700   -0.00031
 59 H     0.00422   -0.00144    0.00607
 60 H    -0.00469   -0.02246   -0.00338
 61 H    -0.00494   -0.00584    0.00097
 62 H    -0.00475   -0.00925    0.00010
 63 H    -0.00709   -0.01973    0.00052
 64 H    -0.00562   -0.01530    0.00084
 65 O     0.01216   -0.00261    0.02918
 66 O     0.02153   -0.02774    0.02066
 67 O    -0.00143   -0.00638    0.00118
 68 O    -0.01140    0.00749   -0.00852
 69 O    -0.00704    0.00427    0.00355
 70 O     0.00572   -0.01452   -0.00168
 71 O    -0.00411   -0.00025    0.00650
 72 O    -0.00055   -0.02196   -0.00337

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189382    1.484004   14.200435    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470963    3.700889   14.178716    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749670    1.486233   14.200123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036229    3.708588   14.207188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.383011    4.444343   16.283424    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.073655    2.205198   16.286656    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814163    4.447544   16.319346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498009    2.222305   16.317532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752642    5.924632   14.199080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036457    8.156026   14.189664    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319568    5.925992   14.197264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602008    8.154203   14.190111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631354    6.668612   16.284678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337978    8.896563   16.287263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065819    6.681889   16.281597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323669    1.479942   14.188667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634972    3.710780   14.216015    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.287051    4.440294   16.386233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627270    2.215631   16.281063    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184273    5.918836   14.208909    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463874    8.145502   14.190409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763442    8.897773   16.268765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488387    6.691424   16.296383    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193806    8.899488   16.270200    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301812    1.225542   20.047244    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069307    2.081926   19.102237    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868842    2.072957   20.924180    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913088    4.290739   20.023601    ( 0.0000,  0.0000,  0.0000)
  52 H      2.751846    4.215897   17.507284    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628548    3.577403   20.089207    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980553    4.677839   19.029691    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512472    1.283224   20.805616    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239671    3.439043   20.279651    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441203    5.911117   20.782936    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740775    6.674306   20.967273    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788994    8.706923   20.035884    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996035    8.848687   19.024761    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604287    7.822538   20.453163    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970183    8.470094   18.973302    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700630    5.645229   20.455464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616352    7.243455   20.556230    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481280    2.107383   19.999889    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879675    4.248892   19.773467    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098503    8.687768   19.928947    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901133    2.136941   21.150956    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049733    6.788187   21.070531    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810841    8.722257   19.985761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096159    4.475022   19.989912    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165352    6.457613   20.832448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:48  -5.30   +inf  -266.132729    2             
iter:   2  08:24:53  -6.23  -4.01  -266.132625    2             
iter:   3  08:25:59  -6.95  -4.08  -266.132540    2             
iter:   4  08:27:04  -6.29  -4.27  -266.132487    2             
iter:   5  08:28:10  -7.30  -4.54  -266.132479    2             
iter:   6  08:29:15  -7.55  -4.70  -266.132478    2             

Converged after 6 iterations.

Dipole moment: (26.198338, 27.313675, -1.116758) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.504578
Potential:     +457.281942
External:        +0.000000
XC:            -124.537347
Entropy (-ST):   -0.542689
Local:          +10.898850
--------------------------
Free energy:   -266.403822
Extrapolated:  -266.132478

Fermi level: -3.24286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51855    0.23508
  0   295     -3.40897    0.21010
  0   296     -3.37095    0.19565
  0   297     -3.25569    0.13301

  1   294     -3.63060    0.24493
  1   295     -3.53231    0.23689
  1   296     -3.47554    0.22777
  1   297     -3.35998    0.19084



Forces in eV/Ang:
  0 Cu    0.01247    0.00172    0.03977
  1 Cu   -0.00091   -0.01079    0.04150
  2 Cu   -0.01635    0.00165    0.04109
  3 Cu   -0.00418   -0.00435    0.04637
  4 Cu    0.05293   -0.01833   -0.06385
  5 Cu    0.01468   -0.00371   -0.00995
  6 Cu    0.02599    0.04450    0.05109
  7 Cu   -0.00333    0.00727   -0.00968
  8 Cu    0.01080    0.00446    0.00241
  9 Cu    0.01150    0.00245   -0.00583
 10 Cu    0.00307    0.00418    0.00399
 11 Cu    0.00848    0.00136    0.00545
 12 Cu    0.02894    0.00863   -0.00411
 13 Cu    0.02953   -0.00690   -0.01067
 14 Cu    0.06813    0.01950    0.00116
 15 Cu    0.02007    0.02177    0.02762
 16 Cu    0.00075    0.00829    0.03134
 17 Cu   -0.00005    0.01409    0.03105
 18 Cu   -0.00041    0.00167    0.05202
 19 Cu    0.00426    0.01212    0.03969
 20 Cu    0.01093   -0.00749   -0.01942
 21 Cu    0.01843   -0.01229   -0.03584
 22 Cu    0.00946   -0.01078    0.00834
 23 Cu    0.00695    0.00291    0.00662
 24 Cu    0.00759    0.00536   -0.00376
 25 Cu    0.00935    0.00310   -0.00415
 26 Cu    0.00672    0.00146   -0.00184
 27 Cu    0.01946    0.00097   -0.00054
 28 Cu    0.01491   -0.00158   -0.00217
 29 Cu    0.01714    0.00841   -0.00457
 30 Cu    0.00463   -0.00395    0.06332
 31 Cu    0.00522   -0.01276    0.03662
 32 Cu    0.03415    0.00314   -0.00635
 33 Cu   -0.01597   -0.01697   -0.05742
 34 Cu    0.01146    0.00060   -0.00655
 35 Cu    0.01822    0.00436    0.00461
 36 Cu    0.04823   -0.00084    0.04565
 37 Cu    0.00873   -0.00290   -0.00529
 38 Cu   -0.00040    0.00142    0.06133
 39 Cu   -0.00362    0.00332    0.05104
 40 Cu    0.00410   -0.02223   -0.02229
 41 Cu    0.01791   -0.01187   -0.04236
 42 Cu    0.00768    0.02852   -0.03565
 43 Cu    0.00661   -0.00279    0.00781
 44 Cu    0.00526    0.00394   -0.00441
 45 Cu    0.01057    0.00799   -0.00424
 46 Cu    0.01613    0.02225   -0.00913
 47 Cu    0.01291    0.00791   -0.00297
 48 H     0.00144   -0.01242   -0.00072
 49 H     0.01492   -0.00643    0.01914
 50 H     0.00122   -0.00597    0.03923
 51 H     0.02105   -0.01035   -0.02157
 52 H    -0.57624   -0.14010   -0.34160
 53 H    -0.00615    0.00231    0.00840
 54 H     0.00133   -0.00213    0.00917
 55 H    -0.00182   -0.01254    0.04064
 56 H     0.00650    0.01290    0.05267
 57 H    -0.00481   -0.00107    0.00977
 58 H    -0.01139   -0.00737   -0.00030
 59 H     0.00355   -0.00290    0.00569
 60 H    -0.00477   -0.02352   -0.00179
 61 H    -0.00519   -0.00621    0.00148
 62 H    -0.00389   -0.00849    0.00499
 63 H    -0.00815   -0.02189   -0.00055
 64 H    -0.00372   -0.01881    0.00161
 65 O    -0.01165    0.00579   -0.01387
 66 O     0.02127   -0.02168    0.01724
 67 O    -0.00168   -0.00801   -0.00403
 68 O     0.00126    0.01221   -0.01493
 69 O    -0.00668    0.00144    0.00322
 70 O     0.00508   -0.01479   -0.00212
 71 O    -0.00423   -0.00014    0.00783
 72 O    -0.00160   -0.01833   -0.00375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189641    1.484234   14.200588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471078    3.701080   14.178637    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749625    1.486418   14.200253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036265    3.708704   14.207228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382907    4.444706   16.283337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.074004    2.205347   16.286567    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814343    4.447877   16.319886    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498316    2.223688   16.318928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752708    5.924624   14.199424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036556    8.156186   14.189587    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319652    5.926123   14.197187    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602120    8.154350   14.190056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631558    6.668812   16.284703    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338136    8.896653   16.287215    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065801    6.682048   16.281527    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323731    1.480064   14.188642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634870    3.710814   14.215771    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.286166    4.440374   16.385427    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627156    2.215628   16.280869    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184357    5.918924   14.208941    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463974    8.145750   14.190247    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763472    8.898092   16.268633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488366    6.691910   16.296041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194046    8.899896   16.270110    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301765    1.225543   20.047135    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069755    2.081718   19.101276    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869098    2.072882   20.923519    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913062    4.290511   20.022843    ( 0.0000,  0.0000,  0.0000)
  52 H      2.750711    4.207956   17.504994    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628360    3.577385   20.089319    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980567    4.677790   19.029931    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512222    1.282961   20.805034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239339    3.438920   20.279011    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441074    5.911025   20.783183    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740515    6.674111   20.967321    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789090    8.706758   20.036008    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995717    8.847607   19.024369    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604251    7.822540   20.453062    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970070    8.469888   18.973226    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700541    5.644938   20.455162    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616203    7.243113   20.556149    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481494    2.107250   20.000030    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879466    4.248629   19.772846    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098506    8.687552   19.928926    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900552    2.137817   21.147204    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049498    6.788160   21.070681    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810914    8.721502   19.985510    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096037    4.474964   19.990076    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165176    6.457151   20.832471    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:49  -5.07   +inf  -266.135618    3             
iter:   2  08:32:54  -5.80  -3.81  -266.135354    3             
iter:   3  08:34:00  -6.50  -3.91  -266.135110    2             
iter:   4  08:35:05  -6.48  -4.18  -266.135067    3             
iter:   5  08:36:11  -6.73  -4.40  -266.135018    2             
iter:   6  08:37:16  -7.38  -4.59  -266.135014    2             
iter:   7  08:38:22  -6.99  -4.68  -266.135036    2             
iter:   8  08:39:27  -8.15  -4.88  -266.135030    2             

Converged after 8 iterations.

Dipole moment: (26.212663, 27.321161, -1.116641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.604915
Potential:     +457.370533
External:        +0.000000
XC:            -124.532235
Entropy (-ST):   -0.542667
Local:          +10.902920
--------------------------
Free energy:   -266.406363
Extrapolated:  -266.135030

Fermi level: -3.24245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51821    0.23508
  0   295     -3.40853    0.21008
  0   296     -3.37057    0.19566
  0   297     -3.25532    0.13303

  1   294     -3.63044    0.24494
  1   295     -3.53169    0.23687
  1   296     -3.47512    0.22776
  1   297     -3.35950    0.19081



Forces in eV/Ang:
  0 Cu    0.01240    0.00239    0.04041
  1 Cu   -0.00109   -0.01042    0.04193
  2 Cu   -0.01614    0.00228    0.04180
  3 Cu   -0.00412   -0.00417    0.04684
  4 Cu    0.05344   -0.01794   -0.06356
  5 Cu    0.01474   -0.00341   -0.01065
  6 Cu    0.02604    0.04501    0.05077
  7 Cu   -0.00317    0.00761   -0.00953
  8 Cu    0.01196    0.00748    0.00602
  9 Cu    0.01131    0.00140   -0.00171
 10 Cu    0.00254    0.00732    0.00857
 11 Cu    0.00860    0.00069    0.00742
 12 Cu    0.02830    0.00509    0.00022
 13 Cu    0.02682   -0.00413   -0.00577
 14 Cu    0.07011    0.02146    0.00264
 15 Cu    0.02063    0.01924    0.02923
 16 Cu    0.00080    0.00767    0.03217
 17 Cu   -0.00005    0.01364    0.03219
 18 Cu   -0.00040    0.00121    0.05269
 19 Cu    0.00429    0.01181    0.04058
 20 Cu    0.01116   -0.00776   -0.01861
 21 Cu    0.01838   -0.01228   -0.03457
 22 Cu    0.00972   -0.01085    0.00925
 23 Cu    0.00722    0.00170    0.00571
 24 Cu    0.00847    0.00531   -0.00387
 25 Cu    0.00991    0.00266   -0.00411
 26 Cu    0.00609    0.00093   -0.00223
 27 Cu    0.01821   -0.00059    0.00092
 28 Cu    0.01384    0.00053    0.00024
 29 Cu    0.01794    0.00714   -0.00180
 30 Cu    0.00450   -0.00351    0.06394
 31 Cu    0.00537   -0.01230    0.03727
 32 Cu    0.03411    0.00348   -0.00584
 33 Cu   -0.01642   -0.01636   -0.05711
 34 Cu    0.01113    0.00196   -0.00573
 35 Cu    0.01814    0.00425    0.00616
 36 Cu    0.04572   -0.00006    0.04655
 37 Cu    0.01112    0.00065    0.00025
 38 Cu   -0.00046    0.00101    0.06211
 39 Cu   -0.00365    0.00295    0.05212
 40 Cu    0.00396   -0.02296   -0.02163
 41 Cu    0.01809   -0.01269   -0.04145
 42 Cu    0.00758    0.02917   -0.03479
 43 Cu    0.00581   -0.00397    0.00664
 44 Cu    0.00531    0.00466   -0.00544
 45 Cu    0.01088    0.01537   -0.00058
 46 Cu    0.01640    0.01601   -0.00486
 47 Cu    0.01409    0.01446    0.00003
 48 H     0.00689   -0.01928    0.00089
 49 H     0.02864   -0.00317    0.05722
 50 H    -0.00886   -0.00656    0.03891
 51 H     0.01373   -0.00775   -0.01830
 52 H    -0.57572   -0.14030   -0.33660
 53 H    -0.00508    0.00217    0.00795
 54 H     0.00054   -0.00135    0.00528
 55 H    -0.00191   -0.01902    0.03512
 56 H     0.01042    0.00897    0.05257
 57 H    -0.00570    0.00138    0.00992
 58 H    -0.00931   -0.00716   -0.00036
 59 H     0.00265   -0.00387    0.00539
 60 H    -0.00361   -0.02011    0.00039
 61 H    -0.00562   -0.00709    0.00263
 62 H    -0.00278   -0.00720    0.00832
 63 H    -0.00942   -0.02419   -0.00092
 64 H    -0.00112   -0.02173    0.00310
 65 O    -0.04849    0.01598   -0.07265
 66 O     0.02859   -0.00544    0.01653
 67 O    -0.00005   -0.00245   -0.01038
 68 O     0.02274    0.00898   -0.00618
 69 O    -0.00791    0.00020   -0.00092
 70 O     0.00662   -0.00109   -0.00213
 71 O    -0.00201   -0.00322    0.01219
 72 O    -0.00280   -0.01305   -0.00275

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189977    1.484542   14.200812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471216    3.701303   14.178566    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749558    1.486671   14.200457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036307    3.708841   14.207283    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382775    4.445125   16.283270    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.074414    2.205546   16.286503    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814620    4.448351   16.320507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498698    2.225346   16.320652    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752790    5.924611   14.199836    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036684    8.156380   14.189491    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319758    5.926289   14.197094    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602254    8.154528   14.189988    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631794    6.669058   16.284754    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338324    8.896775   16.287182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065783    6.682241   16.281469    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323803    1.480218   14.188612    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634746    3.710855   14.215481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.285081    4.440509   16.384450    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627036    2.215651   16.280681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184455    5.919032   14.208968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464096    8.146061   14.190036    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763510    8.898546   16.268499    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488336    6.692466   16.295649    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194348    8.900461   16.270032    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301815    1.225388   20.047031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.070573    2.081493   19.100697    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869253    2.072785   20.922662    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912932    4.290274   20.021900    ( 0.0000,  0.0000,  0.0000)
  52 H      2.749282    4.197988   17.502251    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628140    3.577362   20.089456    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980567    4.677744   19.030184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511899    1.282521   20.804199    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238994    3.438739   20.278159    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440892    5.910934   20.783498    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740203    6.673858   20.967377    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789187    8.706523   20.036152    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995331    8.846273   19.023923    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604202    7.822531   20.452950    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969946    8.469648   18.973201    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700409    5.644544   20.454767    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616045    7.242634   20.556062    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481356    2.107243   19.999561    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879244    4.248417   19.772096    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098521    8.687324   19.928813    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900056    2.138879   21.142580    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049207    6.788117   21.070838    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811022    8.720699   19.985201    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095902    4.474870   19.990305    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164943    6.456616   20.832504    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:11  -4.95   +inf  -266.138815    3             
iter:   2  08:42:17  -5.94  -3.81  -266.138634    3             
iter:   3  08:43:22  -6.63  -3.97  -266.138467    2             
iter:   4  08:44:27  -6.45  -4.12  -266.138436    2             
iter:   5  08:45:33  -6.58  -4.30  -266.138378    2             
iter:   6  08:46:38  -7.21  -4.59  -266.138368    2             
iter:   7  08:47:44  -6.74  -4.63  -266.138378    2             
iter:   8  08:48:49  -8.16  -4.84  -266.138369    2             

Converged after 8 iterations.

Dipole moment: (26.228135, 27.320078, -1.113536) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.440207
Potential:     +457.230455
External:        +0.000000
XC:            -124.561224
Entropy (-ST):   -0.542671
Local:          +10.903943
--------------------------
Free energy:   -266.409705
Extrapolated:  -266.138369

Fermi level: -3.24069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51641    0.23508
  0   295     -3.40673    0.21008
  0   296     -3.36899    0.19574
  0   297     -3.25360    0.13306

  1   294     -3.62894    0.24495
  1   295     -3.52962    0.23683
  1   296     -3.47331    0.22776
  1   297     -3.35754    0.19072



Forces in eV/Ang:
  0 Cu    0.01263    0.00146    0.03838
  1 Cu   -0.00067   -0.01108    0.04040
  2 Cu   -0.01669    0.00133    0.04002
  3 Cu   -0.00443   -0.00475    0.04526
  4 Cu    0.05337   -0.01795   -0.06304
  5 Cu    0.01433   -0.00254   -0.01193
  6 Cu    0.02606    0.04524    0.04959
  7 Cu   -0.00314    0.00785   -0.01074
  8 Cu    0.01139    0.00826    0.00571
  9 Cu    0.01129    0.00087   -0.00344
 10 Cu    0.00230    0.00850    0.00822
 11 Cu    0.00821   -0.00006    0.00615
 12 Cu    0.02825    0.00316   -0.00289
 13 Cu    0.02851   -0.00373   -0.00878
 14 Cu    0.06917    0.02341   -0.00063
 15 Cu    0.01992    0.01830    0.02398
 16 Cu    0.00107    0.00887    0.03061
 17 Cu   -0.00039    0.01426    0.02995
 18 Cu   -0.00034    0.00225    0.05103
 19 Cu    0.00490    0.01244    0.03842
 20 Cu    0.01156   -0.00776   -0.02150
 21 Cu    0.01817   -0.01199   -0.03530
 22 Cu    0.00975   -0.01037    0.00721
 23 Cu    0.00672    0.00101    0.00422
 24 Cu    0.00843    0.00583   -0.00478
 25 Cu    0.00958    0.00200   -0.00530
 26 Cu    0.00635    0.00206   -0.00276
 27 Cu    0.01910    0.00025   -0.00103
 28 Cu    0.01428    0.00125   -0.00209
 29 Cu    0.01641    0.00748   -0.00351
 30 Cu    0.00480   -0.00474    0.06207
 31 Cu    0.00530   -0.01301    0.03597
 32 Cu    0.03464    0.00371   -0.00697
 33 Cu   -0.01628   -0.01672   -0.05728
 34 Cu    0.01151    0.00269   -0.00653
 35 Cu    0.01826    0.00302    0.00560
 36 Cu    0.04910    0.00076    0.04558
 37 Cu    0.00964    0.00075   -0.00336
 38 Cu   -0.00080    0.00201    0.06040
 39 Cu   -0.00393    0.00342    0.05006
 40 Cu    0.00339   -0.02297   -0.02401
 41 Cu    0.01858   -0.01335   -0.04316
 42 Cu    0.00796    0.02946   -0.03604
 43 Cu    0.00611   -0.00442    0.00579
 44 Cu    0.00464    0.00481   -0.00661
 45 Cu    0.01047    0.01537   -0.00275
 46 Cu    0.01602    0.01539   -0.00564
 47 Cu    0.01349    0.01495   -0.00237
 48 H     0.00362   -0.01234    0.00102
 49 H     0.02193   -0.00253    0.04533
 50 H    -0.00688   -0.00768    0.03237
 51 H     0.00903   -0.00638   -0.01744
 52 H    -0.57543   -0.14900   -0.33562
 53 H    -0.00536    0.00122    0.00772
 54 H    -0.00005   -0.00096    0.00440
 55 H     0.00011   -0.01895    0.02879
 56 H     0.01455    0.00239    0.05144
 57 H    -0.00631    0.00269    0.01035
 58 H    -0.00791   -0.00712   -0.00036
 59 H     0.00405   -0.00547    0.00468
 60 H    -0.00274   -0.02022   -0.00096
 61 H    -0.00605   -0.00766    0.00327
 62 H    -0.00280   -0.00801    0.00514
 63 H    -0.00994   -0.02540   -0.00134
 64 H    -0.00052   -0.02306    0.00324
 65 O    -0.03228    0.00630   -0.05598
 66 O     0.02583    0.00690    0.01281
 67 O    -0.00056   -0.00034   -0.00609
 68 O     0.01793    0.00465   -0.02581
 69 O    -0.00870   -0.00154   -0.00182
 70 O     0.00201   -0.00030    0.00172
 71 O    -0.00086   -0.00177    0.01209
 72 O    -0.00299   -0.01250   -0.00277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190401    1.484949   14.201117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471382    3.701559   14.178492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749465    1.487015   14.200744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036352    3.708995   14.207345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382613    4.445592   16.283196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.074913    2.205811   16.286442    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815012    4.449013   16.321195    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.499163    2.227319   16.322717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752884    5.924583   14.200319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036847    8.156622   14.189365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319890    5.926492   14.196970    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602416    8.154754   14.189899    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632078    6.669367   16.284815    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338552    8.896943   16.287145    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065751    6.682481   16.281410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323888    1.480418   14.188568    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634600    3.710892   14.215131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.283798    4.440720   16.383268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626898    2.215708   16.280466    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184574    5.919158   14.208981    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464238    8.146448   14.189754    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763557    8.899160   16.268343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488291    6.693102   16.295190    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194720    8.901217   16.269944    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301944    1.225113   20.046935    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071774    2.081254   19.100460    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869302    2.072658   20.921523    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912633    4.290033   20.020737    ( 0.0000,  0.0000,  0.0000)
  52 H      2.747483    4.185512   17.498963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627878    3.577326   20.089620    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980540    4.677702   19.030443    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511506    1.281878   20.803018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238674    3.438425   20.277058    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440640    5.910858   20.783899    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739843    6.673532   20.967441    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789300    8.706188   20.036317    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994874    8.844629   19.023399    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604135    7.822504   20.452831    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969810    8.469360   18.973205    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700220    5.644016   20.454251    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615880    7.241977   20.555967    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480949    2.107296   19.998519    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878982    4.248377   19.771151    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098544    8.687100   19.928633    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899616    2.140123   21.136761    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048842    6.788040   21.070997    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811129    8.719845   19.984860    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095761    4.474746   19.990611    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164636    6.455995   20.832548    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:34  -4.60   +inf  -266.146656    3             
iter:   2  08:51:39  -4.99  -3.46  -266.145171    3             
iter:   3  08:52:45  -5.83  -3.54  -266.143217    2             
iter:   4  08:53:50  -5.61  -4.03  -266.142985    3             
iter:   5  08:54:56  -6.38  -4.22  -266.142916    2             
iter:   6  08:56:01  -6.63  -4.29  -266.142853    2             
iter:   7  08:57:07  -6.31  -4.49  -266.142911    2             
iter:   8  08:58:12  -7.58  -4.70  -266.142908    2             

Converged after 8 iterations.

Dipole moment: (26.246637, 27.309129, -1.112117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.509865
Potential:     +457.308486
External:        +0.000000
XC:            -124.574896
Entropy (-ST):   -0.542620
Local:          +10.904677
--------------------------
Free energy:   -266.414218
Extrapolated:  -266.142908

Fermi level: -3.23861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51421    0.23506
  0   295     -3.40465    0.21007
  0   296     -3.36700    0.19578
  0   297     -3.25156    0.13308

  1   294     -3.62729    0.24498
  1   295     -3.52709    0.23677
  1   296     -3.47128    0.22777
  1   297     -3.35532    0.19066



Forces in eV/Ang:
  0 Cu    0.01215    0.00310    0.04206
  1 Cu   -0.00141   -0.01014    0.04236
  2 Cu   -0.01551    0.00297    0.04321
  3 Cu   -0.00383   -0.00424    0.04754
  4 Cu    0.05393   -0.01803   -0.06364
  5 Cu    0.01517   -0.00327   -0.01133
  6 Cu    0.02544    0.04544    0.04905
  7 Cu   -0.00391    0.00760   -0.00901
  8 Cu    0.01208    0.00653    0.00743
  9 Cu    0.01013    0.00104   -0.00143
 10 Cu    0.00223    0.00601    0.01040
 11 Cu    0.00907    0.00047    0.00611
 12 Cu    0.02942    0.00455    0.00012
 13 Cu    0.02364   -0.00533   -0.00515
 14 Cu    0.06656    0.02558    0.00220
 15 Cu    0.02074    0.01785    0.02993
 16 Cu    0.00074    0.00720    0.03314
 17 Cu    0.00001    0.01318    0.03386
 18 Cu   -0.00052    0.00078    0.05377
 19 Cu    0.00402    0.01152    0.04216
 20 Cu    0.01123   -0.00763   -0.01749
 21 Cu    0.01741   -0.01132   -0.03278
 22 Cu    0.01027   -0.00983    0.00944
 23 Cu    0.00702    0.00449    0.00275
 24 Cu    0.00834    0.00450   -0.00332
 25 Cu    0.01013    0.00463   -0.00344
 26 Cu    0.00531    0.00011   -0.00159
 27 Cu    0.01610    0.00061    0.00058
 28 Cu    0.01234   -0.00107   -0.00118
 29 Cu    0.01922    0.00985   -0.00068
 30 Cu    0.00412   -0.00304    0.06522
 31 Cu    0.00545   -0.01182    0.03813
 32 Cu    0.03478    0.00366   -0.00468
 33 Cu   -0.01616   -0.01634   -0.05756
 34 Cu    0.01032    0.00004   -0.00589
 35 Cu    0.01810    0.00498    0.00679
 36 Cu    0.05122    0.00130    0.04818
 37 Cu    0.01323    0.00146   -0.00195
 38 Cu   -0.00030    0.00067    0.06302
 39 Cu   -0.00346    0.00240    0.05355
 40 Cu    0.00444   -0.02341   -0.02005
 41 Cu    0.01827   -0.01392   -0.03869
 42 Cu    0.00840    0.03113   -0.03448
 43 Cu    0.00483   -0.00241    0.00569
 44 Cu    0.00524    0.00415   -0.00561
 45 Cu    0.01126    0.01746   -0.00006
 46 Cu    0.01524    0.01672   -0.00532
 47 Cu    0.01401    0.01610   -0.00004
 48 H    -0.00575    0.00388   -0.00106
 49 H    -0.00457   -0.00339   -0.00935
 50 H     0.00781   -0.00983    0.02135
 51 H     0.00886   -0.00476   -0.01784
 52 H    -0.57501   -0.16066   -0.33532
 53 H    -0.00586    0.00036    0.00694
 54 H    -0.00023   -0.00143    0.00678
 55 H     0.00424   -0.01546    0.02234
 56 H     0.01634    0.00201    0.04551
 57 H    -0.00581    0.00192    0.00991
 58 H    -0.00742   -0.00697   -0.00068
 59 H     0.00541   -0.00690    0.00374
 60 H    -0.00179   -0.02002   -0.00236
 61 H    -0.00644   -0.00783    0.00368
 62 H    -0.00323   -0.00924   -0.00135
 63 H    -0.00969   -0.02498   -0.00097
 64 H    -0.00183   -0.02156    0.00241
 65 O     0.01060   -0.01185    0.00488
 66 O     0.02149    0.01387    0.01123
 67 O    -0.00157    0.00246    0.00158
 68 O    -0.00116   -0.00416   -0.08024
 69 O    -0.00914   -0.00001   -0.00261
 70 O    -0.00240    0.00144    0.00514
 71 O     0.00015    0.00035    0.00814
 72 O    -0.00155   -0.01659   -0.00243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190944    1.485460   14.201545    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471569    3.701857   14.178438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749340    1.487442   14.201162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036414    3.709178   14.207413    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382435    4.446135   16.283150    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.075467    2.206138   16.286431    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815524    4.449932   16.322003    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.499747    2.229674   16.325281    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753000    5.924581   14.200871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037053    8.156906   14.189217    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320060    5.926772   14.196830    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602603    8.155016   14.189799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632387    6.669760   16.284909    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338809    8.897142   16.287110    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065740    6.682808   16.281381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323977    1.480643   14.188514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634430    3.710949   14.214724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.282313    4.441035   16.381881    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626786    2.215816   16.280232    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184703    5.919331   14.208977    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464413    8.146922   14.189396    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763626    8.899997   16.268190    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488223    6.693854   16.294652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195186    8.902226   16.269873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302054    1.224886   20.046829    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073135    2.080988   19.099979    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869390    2.072476   20.919927    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912126    4.289796   20.019282    ( 0.0000,  0.0000,  0.0000)
  52 H      2.745151    4.169774   17.494952    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627559    3.577259   20.089812    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980474    4.677662   19.030739    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511076    1.281035   20.801365    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238406    3.437937   20.275602    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440305    5.910788   20.784406    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739427    6.673114   20.967512    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789451    8.705714   20.036495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994342    8.842596   19.022761    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604040    7.822453   20.452708    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969651    8.468995   18.973168    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699959    5.643319   20.453584    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615689    7.241113   20.555853    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480723    2.107204   19.997501    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878623    4.248620   19.769938    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098564    8.686917   19.928462    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899017    2.141486   21.128853    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048377    6.787934   21.071149    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811183    8.718951   19.984522    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095628    4.474609   19.990967    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164254    6.455211   20.832607    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:56  -4.43   +inf  -266.151281    3             
iter:   2  09:01:02  -5.58  -3.61  -266.150060    3             
iter:   3  09:02:07  -5.97  -3.81  -266.149611    2             
iter:   4  09:03:13  -5.71  -3.87  -266.149316    3             
iter:   5  09:04:18  -5.93  -4.07  -266.149210    2             
iter:   6  09:05:24  -6.48  -4.33  -266.149150    2             
iter:   7  09:06:29  -6.08  -4.40  -266.149176    2             
iter:   8  09:07:34  -7.32  -4.55  -266.149160    2             
iter:   9  09:08:40  -7.07  -4.62  -266.149136    2             
iter:  10  09:09:45  -7.08  -4.64  -266.149114    2             
iter:  11  09:10:51  -7.82  -4.93  -266.149120    2             

Converged after 11 iterations.

Dipole moment: (26.271359, 27.286852, -1.107131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.306391
Potential:     +457.142282
External:        +0.000000
XC:            -124.617278
Entropy (-ST):   -0.542622
Local:          +10.903579
--------------------------
Free energy:   -266.420431
Extrapolated:  -266.149120

Fermi level: -3.23533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51091    0.23506
  0   295     -3.40133    0.21006
  0   296     -3.36401    0.19590
  0   297     -3.24835    0.13312

  1   294     -3.62454    0.24500
  1   295     -3.52332    0.23671
  1   296     -3.46795    0.22776
  1   297     -3.35177    0.19053



Forces in eV/Ang:
  0 Cu    0.01234    0.00280    0.03988
  1 Cu   -0.00126   -0.01043    0.04067
  2 Cu   -0.01586    0.00265    0.04123
  3 Cu   -0.00399   -0.00436    0.04587
  4 Cu    0.05387   -0.01813   -0.06323
  5 Cu    0.01498   -0.00160   -0.01253
  6 Cu    0.02536    0.04577    0.04749
  7 Cu   -0.00441    0.00850   -0.00963
  8 Cu    0.01158    0.00759    0.00669
  9 Cu    0.01042    0.00160   -0.00203
 10 Cu    0.00234    0.00755    0.00985
 11 Cu    0.00888    0.00032    0.00453
 12 Cu    0.02872    0.00357   -0.00227
 13 Cu    0.02452   -0.00317   -0.00461
 14 Cu    0.06274    0.02578    0.00193
 15 Cu    0.02065    0.02022    0.02834
 16 Cu    0.00088    0.00779    0.03128
 17 Cu   -0.00035    0.01333    0.03127
 18 Cu   -0.00054    0.00126    0.05184
 19 Cu    0.00455    0.01171    0.03962
 20 Cu    0.01155   -0.00751   -0.02027
 21 Cu    0.01686   -0.01151   -0.03298
 22 Cu    0.01050   -0.00995    0.00761
 23 Cu    0.00650    0.00458    0.00185
 24 Cu    0.00764    0.00476   -0.00319
 25 Cu    0.00969    0.00403   -0.00351
 26 Cu    0.00628    0.00109   -0.00105
 27 Cu    0.01639    0.00304   -0.00263
 28 Cu    0.01283   -0.00123   -0.00200
 29 Cu    0.01835    0.01185   -0.00349
 30 Cu    0.00426   -0.00370    0.06307
 31 Cu    0.00550   -0.01214    0.03661
 32 Cu    0.03571    0.00454   -0.00509
 33 Cu   -0.01585   -0.01672   -0.05786
 34 Cu    0.01077    0.00073   -0.00722
 35 Cu    0.01783    0.00448    0.00557
 36 Cu    0.05362    0.00095    0.04602
 37 Cu    0.01225    0.00266   -0.00118
 38 Cu   -0.00041    0.00111    0.06101
 39 Cu   -0.00363    0.00240    0.05122
 40 Cu    0.00408   -0.02335   -0.02184
 41 Cu    0.01880   -0.01458   -0.03955
 42 Cu    0.00901    0.03107   -0.03530
 43 Cu    0.00536   -0.00216    0.00529
 44 Cu    0.00491    0.00372   -0.00579
 45 Cu    0.01080    0.01679   -0.00119
 46 Cu    0.01519    0.01730   -0.00749
 47 Cu    0.01401    0.01570   -0.00137
 48 H    -0.01090    0.01358   -0.00272
 49 H    -0.02831   -0.00419   -0.05387
 50 H     0.02479   -0.01346    0.01021
 51 H     0.01199   -0.00255   -0.01671
 52 H    -0.57057   -0.16659   -0.33549
 53 H    -0.00519    0.00075    0.00581
 54 H    -0.00060   -0.00213    0.00946
 55 H     0.00656   -0.01966    0.01330
 56 H     0.01456    0.01167    0.03391
 57 H    -0.00393   -0.00067    0.00825
 58 H    -0.00827   -0.00620   -0.00131
 59 H     0.00369   -0.00761    0.00296
 60 H    -0.00056   -0.01691    0.00002
 61 H    -0.00645   -0.00666    0.00390
 62 H    -0.00304   -0.00878   -0.00482
 63 H    -0.00878   -0.02334    0.00080
 64 H    -0.00386   -0.01723    0.00148
 65 O     0.04337   -0.02178    0.06030
 66 O     0.02040    0.00890    0.02668
 67 O    -0.00296    0.00201    0.00667
 68 O    -0.01998   -0.00560   -0.12954
 69 O    -0.01025    0.00494   -0.00310
 70 O    -0.00148    0.00749    0.00549
 71 O    -0.00068   -0.00120    0.00432
 72 O     0.00094   -0.02498   -0.00161

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191615    1.486102   14.202099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471786    3.702210   14.178404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749180    1.487985   14.201719    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036495    3.709388   14.207468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382237    4.446753   16.283101    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.076097    2.206564   16.286491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816129    4.451145   16.322946    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.500466    2.232486   16.328384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753131    5.924606   14.201491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037299    8.157242   14.189046    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320268    5.927130   14.196669    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602831    8.155332   14.189693    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632730    6.670282   16.284996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339106    8.897373   16.287068    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065745    6.683262   16.281345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324077    1.480907   14.188432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634232    3.711022   14.214240    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.280651    4.441466   16.380254    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626696    2.216003   16.279987    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184851    5.919560   14.208947    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464621    8.147488   14.188948    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763716    8.901072   16.268024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488129    6.694749   16.293993    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195758    8.903513   16.269803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302062    1.224852   20.046690    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074353    2.080682   19.098592    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869750    2.072193   20.917689    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911431    4.289587   20.017492    ( 0.0000,  0.0000,  0.0000)
  52 H      2.742217    4.150272   17.490083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627185    3.577162   20.090019    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980352    4.677612   19.031116    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510632    1.279922   20.799093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238173    3.437387   20.273611    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439900    5.910689   20.785013    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738934    6.672600   20.967582    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789628    8.705075   20.036680    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993742    8.840156   19.022027    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603915    7.822392   20.452582    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969471    8.468551   18.973036    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699626    5.642452   20.452762    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615435    7.240071   20.555706    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481154    2.106809   19.997286    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878148    4.249092   19.768630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098561    8.686776   19.928373    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897976    2.142959   21.117985    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047780    6.787865   21.071286    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811193    8.718101   19.984196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095495    4.474431   19.991325    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163816    6.454118   20.832689    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:35  -4.33   +inf  -266.159607    3             
iter:   2  09:13:41  -5.35  -3.58  -266.158797    3             
iter:   3  09:14:46  -6.03  -3.65  -266.158192    2             
iter:   4  09:15:52  -5.70  -3.86  -266.157938    3             
iter:   5  09:16:57  -6.09  -4.04  -266.157729    2             
iter:   6  09:18:02  -6.51  -4.21  -266.157695    2             
iter:   7  09:19:08  -6.37  -4.32  -266.157749    2             
iter:   8  09:20:14  -7.10  -4.49  -266.157717    2             
iter:   9  09:21:19  -6.97  -4.53  -266.157691    2             
iter:  10  09:22:24  -8.11  -4.77  -266.157693    2             

Converged after 10 iterations.

Dipole moment: (26.306354, 27.248683, -1.103266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.308703
Potential:     +457.156706
External:        +0.000000
XC:            -124.635097
Entropy (-ST):   -0.542602
Local:          +10.900702
--------------------------
Free energy:   -266.428994
Extrapolated:  -266.157693

Fermi level: -3.23220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50776    0.23506
  0   295     -3.39815    0.21004
  0   296     -3.36109    0.19599
  0   297     -3.24527    0.13315

  1   294     -3.62211    0.24504
  1   295     -3.51959    0.23664
  1   296     -3.46479    0.22775
  1   297     -3.34836    0.19040



Forces in eV/Ang:
  0 Cu    0.01238    0.00290    0.04005
  1 Cu   -0.00132   -0.01055    0.04056
  2 Cu   -0.01579    0.00276    0.04137
  3 Cu   -0.00394   -0.00458    0.04598
  4 Cu    0.05398   -0.01817   -0.06177
  5 Cu    0.01505   -0.00065   -0.01270
  6 Cu    0.02502    0.04619    0.04638
  7 Cu   -0.00502    0.00882   -0.00904
  8 Cu    0.01108    0.00740    0.00769
  9 Cu    0.01045    0.00191   -0.00119
 10 Cu    0.00246    0.00753    0.01119
 11 Cu    0.00864    0.00008    0.00494
 12 Cu    0.02851    0.00266    0.00019
 13 Cu    0.02395   -0.00239   -0.00183
 14 Cu    0.05783    0.02742    0.00726
 15 Cu    0.02080    0.02101    0.02978
 16 Cu    0.00095    0.00804    0.03143
 17 Cu   -0.00057    0.01331    0.03136
 18 Cu   -0.00057    0.00142    0.05210
 19 Cu    0.00475    0.01180    0.03966
 20 Cu    0.01178   -0.00738   -0.02046
 21 Cu    0.01618   -0.01107   -0.03154
 22 Cu    0.01084   -0.00939    0.00744
 23 Cu    0.00611    0.00515    0.00150
 24 Cu    0.00699    0.00472   -0.00173
 25 Cu    0.00932    0.00391   -0.00216
 26 Cu    0.00645    0.00139    0.00046
 27 Cu    0.01625    0.00383   -0.00088
 28 Cu    0.01220   -0.00106    0.00055
 29 Cu    0.01754    0.01305   -0.00097
 30 Cu    0.00415   -0.00396    0.06299
 31 Cu    0.00555   -0.01217    0.03692
 32 Cu    0.03653    0.00492   -0.00412
 33 Cu   -0.01549   -0.01687   -0.05707
 34 Cu    0.01058    0.00072   -0.00597
 35 Cu    0.01759    0.00436    0.00656
 36 Cu    0.05584    0.00143    0.04814
 37 Cu    0.01181    0.00357    0.00331
 38 Cu   -0.00046    0.00130    0.06111
 39 Cu   -0.00362    0.00222    0.05127
 40 Cu    0.00400   -0.02354   -0.02153
 41 Cu    0.01923   -0.01555   -0.03826
 42 Cu    0.00967    0.03187   -0.03480
 43 Cu    0.00533   -0.00193    0.00609
 44 Cu    0.00467    0.00378   -0.00419
 45 Cu    0.01040    0.01681    0.00146
 46 Cu    0.01511    0.01801   -0.00510
 47 Cu    0.01424    0.01566    0.00151
 48 H    -0.00158    0.00122   -0.00224
 49 H    -0.01644   -0.00264   -0.02398
 50 H     0.02942   -0.01777   -0.00177
 51 H     0.01590   -0.00038   -0.01716
 52 H    -0.56525   -0.18075   -0.33906
 53 H    -0.00359    0.00135    0.00526
 54 H    -0.00137   -0.00200    0.01017
 55 H     0.00132   -0.04253   -0.00689
 56 H     0.01182    0.02003    0.01915
 57 H    -0.00302   -0.00128    0.00759
 58 H    -0.01058   -0.00584   -0.00217
 59 H    -0.00041   -0.00887    0.00222
 60 H    -0.00038   -0.01695    0.00388
 61 H    -0.00584   -0.00412    0.00299
 62 H    -0.00179   -0.00703    0.00024
 63 H    -0.00949   -0.02419    0.00105
 64 H    -0.00349   -0.01763    0.00182
 65 O     0.02181   -0.00700    0.02284
 66 O     0.01478    0.00959    0.03146
 67 O    -0.00491   -0.00542    0.00207
 68 O    -0.01509    0.01659   -0.11479
 69 O    -0.00848    0.00524   -0.00288
 70 O    -0.00048    0.00370    0.00290
 71 O    -0.00215   -0.00125    0.00211
 72 O     0.00083   -0.02469   -0.00176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.192437    1.486905   14.202828    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472038    3.702633   14.178415    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748984    1.488669   14.202469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036594    3.709629   14.207512    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.382011    4.447447   16.283092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.076808    2.207131   16.286692    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816763    4.452740   16.324157    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.501358    2.235869   16.332179    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753275    5.924676   14.202192    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037584    8.157643   14.188870    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320518    5.927582   14.196507    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603115    8.155720   14.189606    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.633110    6.670982   16.285102    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339443    8.897652   16.287059    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065755    6.683897   16.281342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324187    1.481219   14.188341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.633999    3.711116   14.213679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.278825    4.442054   16.378384    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626629    2.216305   16.279808    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185024    5.919863   14.208897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464864    8.148168   14.188418    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763828    8.902440   16.267887    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.488003    6.695833   16.293229    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.196464    8.905144   16.269782    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302096    1.224845   20.046524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.075611    2.080355   19.096592    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870512    2.071728   20.914487    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910575    4.289432   20.015254    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738674    4.125869   17.484100    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626772    3.577036   20.090235    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980140    4.677553   19.031605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510079    1.278103   20.795758    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237932    3.436903   20.270730    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439425    5.910538   20.785738    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738304    6.671969   20.967635    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789769    8.704210   20.036862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993065    8.837198   19.021241    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603764    7.822366   20.452436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969284    8.468041   18.972875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699186    5.641355   20.451738    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615106    7.238799   20.555521    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482014    2.106296   19.997414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877435    4.249830   19.767275    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098495    8.686559   19.928306    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896474    2.144949   21.103858    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047050    6.787846   21.071411    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811171    8.717248   19.983842    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095339    4.474200   19.991644    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163299    6.452636   20.832795    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:09  -4.15   +inf  -266.170180    3             
iter:   2  09:25:14  -5.54  -3.63  -266.169306    3             
iter:   3  09:26:20  -5.37  -3.75  -266.168821    3             
iter:   4  09:27:25  -5.79  -3.90  -266.168609    2             
iter:   5  09:28:31  -6.42  -3.96  -266.168456    2             
iter:   6  09:29:36  -6.49  -4.18  -266.168419    2             
iter:   7  09:30:42  -6.22  -4.26  -266.168479    2             
iter:   8  09:31:47  -6.61  -4.44  -266.168405    2             
iter:   9  09:32:53  -7.45  -4.63  -266.168397    2             

Converged after 9 iterations.

Dipole moment: (26.350621, 27.192863, -1.098098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.248272
Potential:     +457.109167
External:        +0.000000
XC:            -124.654866
Entropy (-ST):   -0.542604
Local:          +10.896875
--------------------------
Free energy:   -266.439699
Extrapolated:  -266.168397

Fermi level: -3.22839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50384    0.23504
  0   295     -3.39430    0.21003
  0   296     -3.35759    0.19612
  0   297     -3.24156    0.13322

  1   294     -3.61919    0.24508
  1   295     -3.51497    0.23653
  1   296     -3.46095    0.22774
  1   297     -3.34418    0.19023



Forces in eV/Ang:
  0 Cu    0.01234    0.00318    0.03992
  1 Cu   -0.00145   -0.01067    0.03973
  2 Cu   -0.01554    0.00301    0.04116
  3 Cu   -0.00381   -0.00489    0.04534
  4 Cu    0.05420   -0.01823   -0.06150
  5 Cu    0.01522    0.00019   -0.01397
  6 Cu    0.02469    0.04677    0.04397
  7 Cu   -0.00581    0.00897   -0.00933
  8 Cu    0.01051    0.00697    0.00750
  9 Cu    0.01029    0.00247   -0.00139
 10 Cu    0.00262    0.00709    0.01137
 11 Cu    0.00834    0.00030    0.00477
 12 Cu    0.02854    0.00227    0.00001
 13 Cu    0.02309   -0.00166   -0.00185
 14 Cu    0.05084    0.02800    0.01306
 15 Cu    0.02093    0.02347    0.03126
 16 Cu    0.00099    0.00806    0.03106
 17 Cu   -0.00075    0.01323    0.03134
 18 Cu   -0.00058    0.00144    0.05176
 19 Cu    0.00487    0.01187    0.03950
 20 Cu    0.01206   -0.00731   -0.02125
 21 Cu    0.01550   -0.01023   -0.03073
 22 Cu    0.01123   -0.00846    0.00657
 23 Cu    0.00594    0.00584    0.00017
 24 Cu    0.00654    0.00467   -0.00179
 25 Cu    0.00899    0.00401   -0.00203
 26 Cu    0.00628    0.00156    0.00029
 27 Cu    0.01596    0.00413   -0.00215
 28 Cu    0.01146   -0.00035    0.00040
 29 Cu    0.01696    0.01405   -0.00129
 30 Cu    0.00394   -0.00405    0.06255
 31 Cu    0.00557   -0.01212    0.03658
 32 Cu    0.03744    0.00515   -0.00393
 33 Cu   -0.01523   -0.01689   -0.05740
 34 Cu    0.01032    0.00047   -0.00570
 35 Cu    0.01748    0.00481    0.00665
 36 Cu    0.05788    0.00131    0.04820
 37 Cu    0.01174    0.00453    0.00529
 38 Cu   -0.00049    0.00137    0.06066
 39 Cu   -0.00358    0.00201    0.05105
 40 Cu    0.00390   -0.02388   -0.02180
 41 Cu    0.01975   -0.01669   -0.03751
 42 Cu    0.01033    0.03318   -0.03533
 43 Cu    0.00492   -0.00180    0.00572
 44 Cu    0.00451    0.00413   -0.00382
 45 Cu    0.00986    0.01734    0.00151
 46 Cu    0.01496    0.01898   -0.00540
 47 Cu    0.01464    0.01609    0.00165
 48 H     0.01415   -0.02008    0.00012
 49 H     0.01304    0.00022    0.04663
 50 H     0.01252   -0.02054   -0.01033
 51 H     0.01432    0.00166   -0.01467
 52 H    -0.55741   -0.19682   -0.34478
 53 H    -0.00132    0.00155    0.00509
 54 H    -0.00306   -0.00060    0.00555
 55 H     0.00025   -0.05432   -0.02447
 56 H     0.00975    0.02317    0.00636
 57 H    -0.00302    0.00078    0.00770
 58 H    -0.01242   -0.00525   -0.00296
 59 H    -0.00488   -0.00952    0.00190
 60 H     0.00051   -0.01589    0.00598
 61 H    -0.00578   -0.00211    0.00227
 62 H    -0.00034   -0.00498    0.00713
 63 H    -0.01147   -0.02730    0.00086
 64 H     0.00017   -0.02226    0.00417
 65 O    -0.02394    0.01494   -0.05395
 66 O     0.01334    0.01987    0.02829
 67 O    -0.00475   -0.01244   -0.00421
 68 O     0.01015    0.01834   -0.07043
 69 O    -0.00667    0.00133   -0.00306
 70 O    -0.00039   -0.00254    0.00343
 71 O    -0.00367   -0.00152    0.00581
 72 O    -0.00148   -0.01700   -0.00301

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |               Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.193425    1.487887   14.203756    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472329    3.703152   14.178483    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748749    1.489510   14.203448    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036711    3.709909   14.207539    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.381753    4.448224   16.283126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.077590    2.207885   16.287076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.817275    4.454785   16.325823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.502457    2.239965   16.336820    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753429    5.924808   14.202963    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037904    8.158118   14.188686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320810    5.928147   14.196345    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603462    8.156199   14.189539    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.633521    6.671901   16.285205    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339809    8.898007   16.287086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065760    6.684766   16.281371    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324299    1.481586   14.188249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.633721    3.711243   14.213032    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.276859    4.442834   16.376245    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626595    2.216771   16.279746    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185213    5.920258   14.208813    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465146    8.148991   14.187799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763955    8.904155   16.267783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.487832    6.697159   16.292335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.197334    8.907189   16.269825    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302476    1.224426   20.046383    ( 0.0000,  0.0000,  0.0000)
  49 H      7.077554    2.080067   19.095327    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871373    2.071019   20.910013    ( 0.0000,  0.0000,  0.0000)
  51 H      2.909496    4.289367   20.012501    ( 0.0000,  0.0000,  0.0000)
  52 H      2.734710    4.095346   17.476731    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626364    3.576876   20.090460    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979770    4.677512   19.032133    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509369    1.275241   20.790871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237632    3.436557   20.266564    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438863    5.910364   20.786611    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737474    6.671204   20.967652    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789783    8.703069   20.037038    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992318    8.833633   19.020440    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603587    7.822431   20.452250    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969121    8.467500   18.972824    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698573    5.639916   20.450449    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614760    7.237150   20.555344    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482404    2.106104   19.996342    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876419    4.251053   19.765777    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098359    8.686111   19.928134    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894955    2.147572   21.087039    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046198    6.787801   21.071514    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811122    8.716278   19.983469    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095130    4.473893   19.991991    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162628    6.450844   20.832898    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:37  -3.98   +inf  -266.185187    3             
iter:   2  09:35:42  -5.12  -3.45  -266.183448    3             
iter:   3  09:36:48  -5.71  -3.51  -266.182551    2             
iter:   4  09:37:53  -5.38  -3.68  -266.181976    3             
iter:   5  09:38:59  -5.65  -3.86  -266.181544    3             
iter:   6  09:40:04  -6.18  -4.04  -266.181489    2             
iter:   7  09:41:10  -6.09  -4.13  -266.181541    2             
iter:   8  09:42:15  -6.65  -4.36  -266.181490    2             
iter:   9  09:43:21  -6.83  -4.38  -266.181450    2             
iter:  10  09:44:26  -7.69  -4.60  -266.181456    2             

Converged after 10 iterations.

Dipole moment: (26.399542, 27.115999, -1.092850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.227355
Potential:     +457.103822
External:        +0.000000
XC:            -124.681633
Entropy (-ST):   -0.542590
Local:          +10.895006
--------------------------
Free energy:   -266.452751
Extrapolated:  -266.181456

Fermi level: -3.22412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49937    0.23501
  0   295     -3.38992    0.21000
  0   296     -3.35375    0.19631
  0   297     -3.23739    0.13329

  1   294     -3.61611    0.24514
  1   295     -3.50968    0.23640
  1   296     -3.45662    0.22773
  1   297     -3.33945    0.19003



Forces in eV/Ang:
  0 Cu    0.01235    0.00355    0.04072
  1 Cu   -0.00159   -0.01063    0.04013
  2 Cu   -0.01538    0.00340    0.04182
  3 Cu   -0.00373   -0.00496    0.04590
  4 Cu    0.05425   -0.01843   -0.05968
  5 Cu    0.01546    0.00176   -0.01404
  6 Cu    0.02429    0.04726    0.04221
  7 Cu   -0.00687    0.00961   -0.00812
  8 Cu    0.00891    0.00633    0.00692
  9 Cu    0.01024    0.00412   -0.00154
 10 Cu    0.00338    0.00632    0.01037
 11 Cu    0.00834    0.00082    0.00533
 12 Cu    0.02836    0.00270    0.00111
 13 Cu    0.02381    0.00007    0.00022
 14 Cu    0.04562    0.02656    0.01990
 15 Cu    0.02030    0.02862    0.03663
 16 Cu    0.00105    0.00813    0.03166
 17 Cu   -0.00103    0.01293    0.03186
 18 Cu   -0.00062    0.00142    0.05234
 19 Cu    0.00511    0.01171    0.03992
 20 Cu    0.01236   -0.00705   -0.02127
 21 Cu    0.01460   -0.00973   -0.02877
 22 Cu    0.01171   -0.00788    0.00653
 23 Cu    0.00562    0.00644    0.00043
 24 Cu    0.00573    0.00497   -0.00094
 25 Cu    0.00850    0.00355   -0.00058
 26 Cu    0.00652    0.00225    0.00148
 27 Cu    0.01609    0.00467   -0.00162
 28 Cu    0.01176    0.00073    0.00169
 29 Cu    0.01644    0.01489   -0.00034
 30 Cu    0.00375   -0.00412    0.06279
 31 Cu    0.00568   -0.01195    0.03738
 32 Cu    0.03862    0.00585   -0.00210
 33 Cu   -0.01471   -0.01707   -0.05623
 34 Cu    0.01046    0.00069   -0.00400
 35 Cu    0.01676    0.00505    0.00719
 36 Cu    0.05654   -0.00069    0.04846
 37 Cu    0.01071    0.00558    0.00687
 38 Cu   -0.00051    0.00137    0.06104
 39 Cu   -0.00355    0.00152    0.05145
 40 Cu    0.00385   -0.02399   -0.02093
 41 Cu    0.02031   -0.01773   -0.03538
 42 Cu    0.01116    0.03402   -0.03478
 43 Cu    0.00487   -0.00144    0.00703
 44 Cu    0.00423    0.00434   -0.00236
 45 Cu    0.00941    0.01600    0.00384
 46 Cu    0.01429    0.02234   -0.00584
 47 Cu    0.01383    0.01495    0.00304
 48 H     0.01148   -0.01224   -0.00116
 49 H     0.00224   -0.00008    0.02932
 50 H    -0.00574   -0.02025   -0.01903
 51 H     0.00674    0.00341   -0.00922
 52 H    -0.54697   -0.21493   -0.35162
 53 H    -0.00077   -0.00031    0.00444
 54 H    -0.00504    0.00046    0.00180
 55 H     0.01566   -0.02108   -0.02746
 56 H     0.00919    0.02110   -0.00313
 57 H    -0.00252    0.00170    0.00731
 58 H    -0.01198   -0.00458   -0.00354
 59 H    -0.00585   -0.00919    0.00177
 60 H     0.00228   -0.01359    0.00497
 61 H    -0.00756   -0.00340    0.00269
 62 H    -0.00075   -0.00563    0.00260
 63 H    -0.01219   -0.02786    0.00236
 64 H     0.00166   -0.02342    0.00564
 65 O     0.00098    0.00396   -0.02197
 66 O     0.01696    0.03399    0.01493
 67 O    -0.00185   -0.00909    0.00148
 68 O     0.01570   -0.03215   -0.02833
 69 O    -0.00870   -0.00195   -0.00289
 70 O    -0.00494   -0.00906    0.00700
 71 O    -0.00420    0.00099    0.00724
 72 O    -0.00111   -0.01575   -0.00449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |               Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194573    1.489070   14.204910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472662    3.703826   14.178628    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748492    1.490517   14.204678    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036852    3.710249   14.207558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.381451    4.449114   16.283241    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.078471    2.208922   16.287751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.817497    4.457318   16.328244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.503795    2.245048   16.342628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753586    5.925028   14.203826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038244    8.158692   14.188511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321139    5.928836   14.196223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603891    8.156807   14.189524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.633966    6.673109   16.285315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340215    8.898493   16.287189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065745    6.685942   16.281458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324411    1.482030   14.188207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.633370    3.711420   14.212299    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.274707    4.443802   16.373812    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626581    2.217471   16.279869    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185419    5.920776   14.208714    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465464    8.149992   14.187110    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764091    8.906250   16.267777    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.487590    6.698866   16.291274    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.198382    8.909703   16.269979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303191    1.223713   20.046254    ( 0.0000,  0.0000,  0.0000)
  49 H      7.080083    2.079828   19.094500    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871833    2.070065   20.903845    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907954    4.289425   20.009209    ( 0.0000,  0.0000,  0.0000)
  52 H      2.730655    4.056914   17.467533    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625980    3.576621   20.090680    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979136    4.677525   19.032609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508866    1.272037   20.784131    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237239    3.436313   20.260649    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438206    5.910181   20.787665    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736411    6.670285   20.967610    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789627    8.701604   20.037206    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991539    8.829361   19.019594    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603336    7.822583   20.452022    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968975    8.466909   18.972793    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697722    5.638036   20.448847    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614424    7.234997   20.555215    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482827    2.106022   19.994624    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875146    4.253177   19.763730    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098214    8.685468   19.927983    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893574    2.149628   21.068404    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045140    6.787636   21.071592    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810935    8.715027   19.983173    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094851    4.473552   19.992404    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161760    6.448687   20.832951    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:10  -3.82   +inf  -266.202671    3             
iter:   2  09:47:16  -5.05  -3.39  -266.199502    3             
iter:   3  09:48:21  -5.44  -3.45  -266.198475    3             
iter:   4  09:49:26  -5.18  -3.56  -266.197481    3             
iter:   5  09:50:32  -5.41  -3.75  -266.196834    3             
iter:   6  09:51:37  -5.89  -3.93  -266.196695    2             
iter:   7  09:52:43  -5.87  -4.05  -266.196781    2             
iter:   8  09:53:48  -6.48  -4.27  -266.196715    2             
iter:   9  09:54:54  -6.49  -4.27  -266.196635    2             
iter:  10  09:55:59  -7.29  -4.45  -266.196638    2             
iter:  11  09:57:05  -6.94  -4.51  -266.196634    2             
iter:  12  09:58:10  -7.34  -4.75  -266.196622    2             
iter:  13  09:59:16  -7.49  -4.88  -266.196624    2             

Converged after 13 iterations.

Dipole moment: (26.460726, 27.015722, -1.085779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.106513
Potential:     +457.012882
External:        +0.000000
XC:            -124.727466
Entropy (-ST):   -0.542606
Local:          +10.895775
--------------------------
Free energy:   -266.467927
Extrapolated:  -266.196624

Fermi level: -3.21878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49364    0.23496
  0   295     -3.38452    0.20997
  0   296     -3.34911    0.19660
  0   297     -3.23229    0.13343

  1   294     -3.61227    0.24521
  1   295     -3.50294    0.23622
  1   296     -3.45127    0.22773
  1   297     -3.33349    0.18975



Forces in eV/Ang:
  0 Cu    0.01238    0.00233    0.04111
  1 Cu   -0.00151   -0.01098    0.04028
  2 Cu   -0.01535    0.00219    0.04194
  3 Cu   -0.00375   -0.00533    0.04623
  4 Cu    0.05413   -0.01856   -0.05772
  5 Cu    0.01556    0.00318   -0.01387
  6 Cu    0.02408    0.04788    0.04092
  7 Cu   -0.00804    0.00993   -0.00674
  8 Cu    0.00666    0.00526    0.00331
  9 Cu    0.00918    0.00644   -0.00298
 10 Cu    0.00423    0.00446    0.00574
 11 Cu    0.00959    0.00194    0.00375
 12 Cu    0.02840    0.00855   -0.00569
 13 Cu    0.02255    0.00215   -0.00276
 14 Cu    0.04094    0.01923    0.01843
 15 Cu    0.02055    0.04431    0.04595
 16 Cu    0.00123    0.00977    0.03197
 17 Cu   -0.00137    0.01296    0.03186
 18 Cu   -0.00067    0.00300    0.05238
 19 Cu    0.00551    0.01184    0.03974
 20 Cu    0.01286   -0.00686   -0.02306
 21 Cu    0.01397   -0.00869   -0.02770
 22 Cu    0.01212   -0.00681    0.00565
 23 Cu    0.00522    0.00765    0.00140
 24 Cu    0.00460    0.00637   -0.00126
 25 Cu    0.00844    0.00237    0.00039
 26 Cu    0.00728    0.00405    0.00132
 27 Cu    0.01646    0.00556   -0.00724
 28 Cu    0.01266    0.00037   -0.00376
 29 Cu    0.01642    0.01628   -0.00601
 30 Cu    0.00368   -0.00575    0.06236
 31 Cu    0.00565   -0.01216    0.03787
 32 Cu    0.04010    0.00630   -0.00006
 33 Cu   -0.01422   -0.01712   -0.05479
 34 Cu    0.01127    0.00133   -0.00414
 35 Cu    0.01544    0.00551    0.00535
 36 Cu    0.05378   -0.00718    0.04010
 37 Cu    0.01121    0.00628    0.00122
 38 Cu   -0.00063    0.00301    0.06096
 39 Cu   -0.00364    0.00138    0.05090
 40 Cu    0.00374   -0.02393   -0.02130
 41 Cu    0.02085   -0.01867   -0.03436
 42 Cu    0.01187    0.03530   -0.03522
 43 Cu    0.00460   -0.00105    0.00846
 44 Cu    0.00392    0.00521   -0.00155
 45 Cu    0.00823    0.01131   -0.00024
 46 Cu    0.01264    0.03247   -0.01677
 47 Cu    0.01340    0.01039   -0.00206
 48 H    -0.00056    0.00896   -0.00577
 49 H    -0.03122   -0.00234   -0.03574
 50 H    -0.00704   -0.01834   -0.02687
 51 H     0.00575    0.00466   -0.00321
 52 H    -0.53412   -0.23161   -0.35790
 53 H    -0.00062   -0.00188    0.00286
 54 H    -0.00655   -0.00030    0.00480
 55 H     0.02785    0.01131   -0.02818
 56 H     0.00735    0.02420   -0.01164
 57 H    -0.00090   -0.00008    0.00525
 58 H    -0.01000   -0.00406   -0.00425
 59 H    -0.00499   -0.00789    0.00139
 60 H     0.00335   -0.00929    0.00839
 61 H    -0.01053   -0.00778    0.00408
 62 H    -0.00170   -0.00646   -0.00335
 63 H    -0.01005   -0.02259    0.00695
 64 H    -0.00159   -0.01630    0.00477
 65 O     0.05065   -0.01899    0.05381
 66 O     0.02142    0.02955    0.00774
 67 O     0.00058   -0.00340    0.00603
 68 O     0.00828   -0.06988    0.04216
 69 O    -0.01238   -0.00040   -0.00158
 70 O    -0.00833   -0.01649    0.00307
 71 O    -0.00494    0.00423    0.00201
 72 O     0.00387   -0.02495   -0.00556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |               Cu |  
 |    |   HCu    Cu H   Cu  
 |    |                  |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195834    1.490446   14.206205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473010    3.704746   14.178831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748241    1.491654   14.206045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.037061    3.710689   14.207523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.381101    4.450312   16.283240    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.079416    2.210353   16.288692    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.817250    4.460148   16.331514    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.505418    2.251701   16.350037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753733    5.925382   14.204828    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038574    8.159420   14.188334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321510    5.929626   14.196174    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604437    8.157614   14.189564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.634452    6.674678   16.285257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340689    8.899130   16.287211    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065710    6.687508   16.281432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324546    1.482583   14.188226    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.632898    3.711672   14.211416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.272292    4.444799   16.370834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626614    2.218473   16.280032    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185630    5.921451   14.208636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465812    8.151222   14.186366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764207    8.908622   16.267757    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.487216    6.701312   16.289697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199614    8.912607   16.270103    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303898    1.223310   20.046018    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082304    2.079585   19.092190    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871738    2.068947   20.895642    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905869    4.289618   20.005415    ( 0.0000,  0.0000,  0.0000)
  52 H      2.727036    4.009042   17.456085    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625633    3.576203   20.090851    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978126    4.677580   19.033114    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508964    1.269514   20.775439    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236680    3.436263   20.252602    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437488    5.909927   20.788877    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735142    6.669196   20.967482    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789324    8.699820   20.037360    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990767    8.824386   19.018803    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602914    7.822716   20.451784    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968820    8.466245   18.972611    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696654    5.635798   20.446989    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613993    7.232473   20.555121    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484730    2.105374   19.994454    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873750    4.256107   19.760808    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098134    8.684780   19.927995    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892146    2.149854   21.050336    ( 0.0000,  0.0000,  0.0000)
  69 O      0.043729    6.787373   21.071670    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810504    8.713277   19.982859    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094484    4.473258   19.992728    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160800    6.445805   20.832904    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:00  -3.66   +inf  -266.224867    3             
iter:   2  10:02:05  -4.60  -3.21  -266.220426    3             
iter:   3  10:03:11  -5.29  -3.27  -266.216812    3             
iter:   4  10:04:16  -5.07  -3.51  -266.215378    3             
iter:   5  10:05:22  -5.28  -3.69  -266.214640    3             
iter:   6  10:06:27  -5.92  -3.85  -266.214477    2             
iter:   7  10:07:33  -5.60  -3.97  -266.214632    2             
iter:   8  10:08:38  -6.59  -4.19  -266.214523    2             
iter:   9  10:09:43  -6.20  -4.18  -266.214386    2             
iter:  10  10:10:49  -7.49  -4.48  -266.214383    2             

Converged after 10 iterations.

Dipole moment: (26.547825, 26.905334, -1.083652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.049048
Potential:     +456.970146
External:        +0.000000
XC:            -124.753338
Entropy (-ST):   -0.542613
Local:          +10.889164
--------------------------
Free energy:   -266.485690
Extrapolated:  -266.214383

Fermi level: -3.21711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49180    0.23493
  0   295     -3.38257    0.20988
  0   296     -3.34813    0.19689
  0   297     -3.23074    0.13350

  1   294     -3.61267    0.24530
  1   295     -3.49983    0.23603
  1   296     -3.44950    0.22771
  1   297     -3.33109    0.18941



Forces in eV/Ang:
  0 Cu    0.01234    0.00364    0.04100
  1 Cu   -0.00183   -0.01085    0.04012
  2 Cu   -0.01499    0.00347    0.04174
  3 Cu   -0.00362   -0.00549    0.04560
  4 Cu    0.05400   -0.01878   -0.05422
  5 Cu    0.01567    0.00602   -0.01474
  6 Cu    0.02342    0.04823    0.03780
  7 Cu   -0.00920    0.01118   -0.00578
  8 Cu    0.00663    0.00582    0.00607
  9 Cu    0.01102    0.00638   -0.00439
 10 Cu    0.00358    0.00569    0.00880
 11 Cu    0.00594    0.00190    0.00958
 12 Cu    0.02538    0.00642    0.00020
 13 Cu    0.02710    0.00189   -0.00208
 14 Cu    0.04364    0.03099    0.02675
 15 Cu    0.01928    0.03122    0.03933
 16 Cu    0.00127    0.00944    0.03133
 17 Cu   -0.00191    0.01239    0.03138
 18 Cu   -0.00061    0.00237    0.05201
 19 Cu    0.00596    0.01150    0.03910
 20 Cu    0.01330   -0.00654   -0.02276
 21 Cu    0.01238   -0.00789   -0.02492
 22 Cu    0.01288   -0.00582    0.00543
 23 Cu    0.00509    0.00379    0.00481
 24 Cu    0.00494    0.00698   -0.00033
 25 Cu    0.00663    0.00202    0.00075
 26 Cu    0.00572    0.00471    0.00165
 27 Cu    0.01838    0.00243   -0.00087
 28 Cu    0.01150    0.00480    0.00133
 29 Cu    0.01179    0.01141    0.00013
 30 Cu    0.00336   -0.00528    0.06137
 31 Cu    0.00589   -0.01180    0.03783
 32 Cu    0.04153    0.00757    0.00193
 33 Cu   -0.01329   -0.01756   -0.05289
 34 Cu    0.01034    0.00306    0.00014
 35 Cu    0.01551    0.00375    0.00772
 36 Cu    0.04564    0.00292    0.04316
 37 Cu    0.00584    0.00583    0.00601
 38 Cu   -0.00075    0.00238    0.06016
 39 Cu   -0.00358    0.00048    0.05039
 40 Cu    0.00345   -0.02417   -0.02018
 41 Cu    0.02176   -0.02044   -0.03176
 42 Cu    0.01317    0.03618   -0.03509
 43 Cu    0.00534   -0.00297    0.01063
 44 Cu    0.00357    0.00835   -0.00045
 45 Cu    0.00778    0.01499    0.00345
 46 Cu    0.01373    0.02359   -0.00484
 47 Cu    0.01297    0.01385    0.00192
 48 H     0.01500   -0.01168   -0.00419
 49 H     0.00332   -0.00051    0.03435
 50 H    -0.00409   -0.01876   -0.03495
 51 H     0.01896    0.00847   -0.00532
 52 H    -0.51956   -0.25784   -0.36587
 53 H     0.00247   -0.00128    0.00307
 54 H    -0.00924    0.00147    0.00496
 55 H     0.01379   -0.01568   -0.04720
 56 H     0.00396    0.02803   -0.01927
 57 H    -0.00206    0.00026    0.00543
 58 H    -0.01216   -0.00624   -0.00480
 59 H    -0.00837   -0.00887    0.00116
 60 H     0.00189   -0.01325    0.00880
 61 H    -0.01233   -0.01064    0.00486
 62 H    -0.00067   -0.00585    0.00475
 63 H    -0.01220   -0.02411    0.00801
 64 H    -0.00120   -0.01927    0.00723
 65 O     0.00207    0.00398   -0.02674
 66 O     0.00001    0.02877    0.00965
 67 O     0.00210   -0.00520   -0.00315
 68 O     0.01916   -0.03626    0.17581
 69 O    -0.01168    0.00100   -0.00095
 70 O    -0.00850   -0.02343    0.00109
 71 O    -0.00359    0.00343   -0.00179
 72 O     0.00614   -0.01959   -0.00408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |               Cu |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.197228    1.492069   14.207762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473440    3.705954   14.179068    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747984    1.492982   14.207680    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.037224    3.711249   14.207640    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.380588    4.451806   16.283312    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.080592    2.212262   16.290006    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816574    4.463709   16.336145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.507343    2.259699   16.359095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753862    5.925747   14.206125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038901    8.160354   14.188182    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321865    5.930523   14.196227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605066    8.158683   14.189678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.635051    6.676571   16.285223    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341198    8.900126   16.287318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065487    6.689358   16.281488    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324668    1.483336   14.188486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.632292    3.711959   14.210452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.269306    4.446215   16.367376    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626522    2.219830   16.280413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185870    5.922246   14.208653    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466180    8.152835   14.185599    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764286    8.911441   16.267850    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.486731    6.704308   16.287946    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.201049    8.916088   16.270331    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305114    1.222549   20.045738    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085446    2.079416   19.090624    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871034    2.067694   20.884918    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903660    4.290047   20.000855    ( 0.0000,  0.0000,  0.0000)
  52 H      2.724575    3.949093   17.441616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625452    3.575604   20.090977    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976529    4.677754   19.033662    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509256    1.266933   20.763991    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235791    3.436568   20.241933    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436659    5.909591   20.790302    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733543    6.667813   20.967230    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788753    8.697638   20.037501    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989969    8.818396   19.018101    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602225    7.822740   20.451559    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968693    8.465526   18.972546    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695236    5.633053   20.444822    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613452    7.229378   20.555171    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486562    2.104882   19.993216    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871477    4.259829   19.756884    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098194    8.683982   19.927875    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891064    2.149089   21.038521    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041913    6.787044   21.071760    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809801    8.710743   19.982465    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094085    4.472973   19.992794    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159788    6.442213   20.832779    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:18  -3.53   +inf  -266.251141    3             
iter:   2  10:15:23  -4.75  -3.25  -266.243196    3             
iter:   3  10:16:29  -5.08  -3.30  -266.240549    3             
iter:   4  10:17:34  -4.83  -3.42  -266.238308    3             
iter:   5  10:18:40  -5.06  -3.62  -266.237354    3             
iter:   6  10:19:45  -5.46  -3.78  -266.236854    2             
iter:   7  10:20:50  -5.64  -3.97  -266.237019    2             
iter:   8  10:21:56  -6.40  -4.15  -266.236957    2             
iter:   9  10:23:01  -6.15  -4.16  -266.236730    2             
iter:  10  10:24:07  -6.81  -4.39  -266.236719    2             
iter:  11  10:25:12  -6.62  -4.43  -266.236727    2             
iter:  12  10:26:18  -7.23  -4.67  -266.236703    2             
iter:  13  10:27:23  -7.15  -4.77  -266.236702    1             
iter:  14  10:28:28  -7.75  -4.92  -266.236701    2             

Converged after 14 iterations.

Dipole moment: (26.660744, 26.770078, -1.083023) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.103561
Potential:     +457.011000
External:        +0.000000
XC:            -124.766629
Entropy (-ST):   -0.542637
Local:          +10.893806
--------------------------
Free energy:   -266.508020
Extrapolated:  -266.236701

Fermi level: -3.21682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49101    0.23486
  0   295     -3.38204    0.20980
  0   296     -3.34890    0.19733
  0   297     -3.23079    0.13372

  1   294     -3.61485    0.24542
  1   295     -3.49764    0.23578
  1   296     -3.44914    0.22770
  1   297     -3.32979    0.18894



Forces in eV/Ang:
  0 Cu    0.01217    0.00412    0.04127
  1 Cu   -0.00200   -0.01062    0.04041
  2 Cu   -0.01457    0.00397    0.04154
  3 Cu   -0.00348   -0.00526    0.04570
  4 Cu    0.05384   -0.01919   -0.05204
  5 Cu    0.01606    0.00918   -0.01496
  6 Cu    0.02258    0.04838    0.03537
  7 Cu   -0.01091    0.01303   -0.00386
  8 Cu    0.00561    0.00471    0.00217
  9 Cu    0.01015    0.00892   -0.00732
 10 Cu    0.00363    0.00354    0.00336
 11 Cu    0.00688    0.00380    0.00724
 12 Cu    0.02419    0.01753   -0.00670
 13 Cu    0.02548    0.00246   -0.00648
 14 Cu    0.04593    0.02612    0.02060
 15 Cu    0.01879    0.04036    0.04913
 16 Cu    0.00124    0.00957    0.03110
 17 Cu   -0.00225    0.01155    0.03099
 18 Cu   -0.00074    0.00248    0.05157
 19 Cu    0.00619    0.01075    0.03861
 20 Cu    0.01354   -0.00596   -0.02346
 21 Cu    0.01091   -0.00758   -0.02259
 22 Cu    0.01339   -0.00536    0.00512
 23 Cu    0.00494    0.00589    0.00880
 24 Cu    0.00420    0.00785    0.00057
 25 Cu    0.00627    0.00296    0.00202
 26 Cu    0.00560    0.00568    0.00248
 27 Cu    0.01859    0.00404   -0.00482
 28 Cu    0.01261    0.00163   -0.00488
 29 Cu    0.01092    0.01216   -0.00430
 30 Cu    0.00310   -0.00516    0.06028
 31 Cu    0.00592   -0.01143    0.03796
 32 Cu    0.04334    0.00952    0.00493
 33 Cu   -0.01221   -0.01802   -0.05182
 34 Cu    0.01056    0.00347   -0.00087
 35 Cu    0.01314    0.00456    0.00377
 36 Cu    0.03380   -0.00030    0.02848
 37 Cu    0.00641    0.00483   -0.00265
 38 Cu   -0.00060    0.00253    0.05931
 39 Cu   -0.00350   -0.00052    0.04916
 40 Cu    0.00379   -0.02335   -0.01890
 41 Cu    0.02230   -0.02116   -0.02851
 42 Cu    0.01458    0.03679   -0.03555
 43 Cu    0.00523   -0.00100    0.01334
 44 Cu    0.00380    0.00948    0.00041
 45 Cu    0.00684    0.00866   -0.00141
 46 Cu    0.01210    0.03334   -0.01453
 47 Cu    0.01197    0.00799   -0.00357
 48 H     0.01578   -0.01288   -0.00430
 49 H    -0.00196   -0.00194    0.02438
 50 H    -0.00724   -0.01076   -0.02129
 51 H     0.00834    0.00826    0.00496
 52 H    -0.49969   -0.26463   -0.36641
 53 H     0.00657    0.00307    0.00238
 54 H    -0.01247    0.00414   -0.00324
 55 H     0.01590    0.01497   -0.02739
 56 H     0.00070    0.03272   -0.00732
 57 H    -0.00402    0.00420    0.00461
 58 H    -0.01437   -0.00720   -0.00557
 59 H    -0.01216   -0.00604    0.00013
 60 H     0.00133   -0.00900    0.00394
 61 H    -0.01347   -0.01348    0.00631
 62 H    -0.00073   -0.00630    0.00223
 63 H    -0.00912   -0.01878    0.01334
 64 H     0.00301   -0.02034    0.01124
 65 O    -0.00257    0.00598   -0.00994
 66 O     0.02815    0.00132    0.00003
 67 O    -0.00000   -0.00697   -0.00150
 68 O     0.02304   -0.07129    0.19713
 69 O    -0.00419    0.00164   -0.00373
 70 O     0.00122   -0.02086    0.00140
 71 O    -0.00489   -0.00171    0.00557
 72 O     0.00458   -0.01381   -0.00896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |               Cu |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.198730    1.493932   14.209447    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473930    3.707613   14.179237    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747732    1.494431   14.209378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.037381    3.712036   14.207843    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.379843    4.454150   16.283161    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.081949    2.214787   16.291615    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.815577    4.467840   16.342165    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.509624    2.269611   16.370505    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753960    5.926211   14.207959    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039193    8.161570   14.188095    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322194    5.931585   14.196458    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605790    8.160101   14.189917    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.635783    6.678924   16.285029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341795    8.901428   16.287244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065017    6.691570   16.281427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324783    1.484350   14.188996    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.631438    3.712335   14.209232    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.265188    4.448006   16.362789    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626329    2.221580   16.280666    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186134    5.923274   14.208900    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466580    8.154944   14.184849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764292    8.914483   16.267859    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.486052    6.708380   16.285564    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.202676    8.919972   16.270434    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306899    1.221332   20.045441    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089483    2.079289   19.089481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869421    2.066732   20.872138    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900905    4.290654   19.995734    ( 0.0000,  0.0000,  0.0000)
  52 H      2.724321    3.874860   17.423393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625656    3.574981   20.091032    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974044    4.678193   19.033904    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509846    1.265757   20.750558    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234370    3.437483   20.229039    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435615    5.909327   20.791964    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731448    6.666022   20.966798    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787742    8.695148   20.037599    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989145    8.811371   19.017304    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601174    7.822530   20.451406    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968595    8.464738   18.972524    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693527    5.629904   20.442477    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612956    7.225532   20.555596    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487990    2.104666   19.991445    ( 0.0000,  0.0000,  0.0000)
  66 O      3.869512    4.263052   19.751312    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098333    8.682995   19.927674    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890573    2.145611   21.035728    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039942    6.786657   21.071727    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809252    8.707472   19.982009    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093624    4.472443   19.992865    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158613    6.437990   20.832322    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:12  -3.34   +inf  -266.289526    3             
iter:   2  10:31:18  -4.26  -3.04  -266.278293    3             
iter:   3  10:32:23  -4.94  -3.11  -266.269677    3             
iter:   4  10:33:29  -4.67  -3.35  -266.266607    3             
iter:   5  10:34:34  -4.91  -3.55  -266.265458    3             
iter:   6  10:35:40  -5.50  -3.69  -266.264864    3             
iter:   7  10:36:45  -5.32  -3.84  -266.265096    2             
iter:   8  10:37:50  -6.28  -4.08  -266.264960    2             
iter:   9  10:38:56  -5.76  -4.06  -266.264651    2             
iter:  10  10:40:01  -6.83  -4.27  -266.264621    2             
iter:  11  10:41:07  -6.47  -4.37  -266.264613    2             
iter:  12  10:42:12  -7.01  -4.48  -266.264580    2             
iter:  13  10:43:17  -7.84  -4.76  -266.264577    2             

Converged after 13 iterations.

Dipole moment: (26.782182, 26.633094, -1.089396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.976355
Potential:     +456.884614
External:        +0.000000
XC:            -124.793832
Entropy (-ST):   -0.542652
Local:          +10.892322
--------------------------
Free energy:   -266.535903
Extrapolated:  -266.264577

Fermi level: -3.22163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49532    0.23479
  0   295     -3.38630    0.20961
  0   296     -3.35491    0.19783
  0   297     -3.23587    0.13388

  1   294     -3.62259    0.24555
  1   295     -3.50047    0.23551
  1   296     -3.45373    0.22765
  1   297     -3.33335    0.18837



Forces in eV/Ang:
  0 Cu    0.01205    0.00411    0.04192
  1 Cu   -0.00215   -0.01066    0.04125
  2 Cu   -0.01418    0.00391    0.04187
  3 Cu   -0.00344   -0.00557    0.04567
  4 Cu    0.05376   -0.01896   -0.04812
  5 Cu    0.01590    0.01139   -0.01684
  6 Cu    0.02181    0.04877    0.03160
  7 Cu   -0.01179    0.01333   -0.00293
  8 Cu    0.00739    0.00702    0.00352
  9 Cu    0.01048    0.00743   -0.00710
 10 Cu    0.00135    0.00608    0.00490
 11 Cu    0.00286    0.00375    0.01052
 12 Cu    0.02087    0.01523   -0.00642
 13 Cu    0.02590    0.00180   -0.01037
 14 Cu    0.04571    0.03187    0.02276
 15 Cu    0.01337    0.00562    0.02656
 16 Cu    0.00137    0.01065    0.03117
 17 Cu   -0.00298    0.01096    0.03147
 18 Cu   -0.00064    0.00338    0.05149
 19 Cu    0.00702    0.01037    0.03864
 20 Cu    0.01428   -0.00596   -0.02333
 21 Cu    0.00904   -0.00487   -0.01892
 22 Cu    0.01447   -0.00240    0.00559
 23 Cu    0.00444    0.00350    0.00918
 24 Cu    0.00533    0.00749   -0.00204
 25 Cu    0.00577    0.00529   -0.00227
 26 Cu    0.00358    0.00441   -0.00120
 27 Cu    0.01819    0.00349   -0.00608
 28 Cu    0.01156    0.00440   -0.00597
 29 Cu    0.00890    0.00893   -0.00591
 30 Cu    0.00281   -0.00616    0.05918
 31 Cu    0.00609   -0.01116    0.03873
 32 Cu    0.04479    0.01000    0.00782
 33 Cu   -0.01141   -0.01787   -0.04968
 34 Cu    0.00942    0.00503   -0.00178
 35 Cu    0.01363    0.00333    0.00204
 36 Cu    0.02280    0.00588    0.02046
 37 Cu    0.00561    0.00515   -0.00432
 38 Cu   -0.00085    0.00348    0.05894
 39 Cu   -0.00363   -0.00140    0.04901
 40 Cu    0.00352   -0.02358   -0.01662
 41 Cu    0.02300   -0.02340   -0.02413
 42 Cu    0.01570    0.03983   -0.03587
 43 Cu    0.00525   -0.00107    0.01024
 44 Cu    0.00345    0.01228   -0.00306
 45 Cu    0.00633    0.01613   -0.00389
 46 Cu    0.01190    0.02123   -0.00896
 47 Cu    0.01130    0.01450   -0.00636
 48 H    -0.00181    0.01249   -0.00573
 49 H    -0.02621   -0.00473   -0.04563
 50 H    -0.00670   -0.00459   -0.00209
 51 H     0.03439    0.00618    0.00108
 52 H    -0.47183   -0.25804   -0.35883
 53 H     0.00243   -0.00637    0.00341
 54 H    -0.01445    0.00244    0.01042
 55 H     0.00909    0.02312   -0.00414
 56 H     0.00947    0.00675    0.03102
 57 H    -0.00247    0.00121    0.00344
 58 H    -0.00787   -0.00687   -0.00445
 59 H     0.00266   -0.00401   -0.00107
 60 H    -0.00099   -0.01249   -0.00391
 61 H    -0.01436   -0.01647    0.00810
 62 H    -0.00172   -0.00856   -0.00600
 63 H    -0.00705   -0.01904    0.01600
 64 H    -0.00276   -0.00990    0.01149
 65 O     0.03452   -0.02324    0.06471
 66 O    -0.00541    0.01110   -0.00262
 67 O    -0.00365   -0.00342    0.00860
 68 O     0.02258   -0.06773    0.17911
 69 O    -0.01456    0.01014   -0.00675
 70 O    -0.01010   -0.00309    0.00291
 71 O     0.00561    0.01232   -0.01395
 72 O     0.01621   -0.02262   -0.00410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |               Cu |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.200448    1.496187   14.211341    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474513    3.709701   14.179372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747383    1.496144   14.211217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.037328    3.713077   14.208333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.378691    4.457356   16.282773    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.083514    2.218010   16.293427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.814353    4.472838   16.349952    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512055    2.279782   16.383385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753998    5.926647   14.210446    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039506    8.163090   14.187943    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322473    5.932957   14.196667    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606513    8.161851   14.190105    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.636645    6.681785   16.284575    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342434    8.903250   16.286902    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.064178    6.694026   16.281137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324834    1.485750   14.189759    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.630359    3.712765   14.207654    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.259322    4.450568   16.356631    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626012    2.223813   16.280686    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186422    5.924564   14.209238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466997    8.157755   14.183948    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764206    8.918149   16.267648    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.485169    6.713034   16.282765    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.204488    8.924636   16.270247    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308323    1.220948   20.045102    ( 0.0000,  0.0000,  0.0000)
  49 H      7.093296    2.079080   19.085138    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866761    2.066520   20.858445    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899008    4.291229   19.989616    ( 0.0000,  0.0000,  0.0000)
  52 H      2.727693    3.785074   17.400882    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626094    3.573831   20.091080    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970372    4.678853   19.034511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510385    1.266708   20.736590    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232818    3.437718   20.216109    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434415    5.908980   20.793861    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729112    6.663759   20.966212    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787062    8.692469   20.037612    ( 0.0000,  0.0000,  0.0000)
  60 H      3.988216    8.802970   19.016006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599669    7.821926   20.451421    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968478    8.463772   18.972133    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691573    5.626218   20.440017    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612191    7.221337   20.556495    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490765    2.103265   19.992970    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866286    4.265938   19.743668    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098380    8.682002   19.927924    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890738    2.139283   21.042769    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037233    6.786643   21.071383    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808344    8.704364   19.981599    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093688    4.472332   19.991916    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157832    6.432509   20.831714    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:45:02  -3.16   +inf  -266.323724    3             
iter:   2  10:46:07  -4.20  -3.03  -266.309187    3             
iter:   3  10:47:13  -4.87  -3.07  -266.299377    2             
iter:   4  10:48:18  -4.41  -3.30  -266.295547    3             
iter:   5  10:49:24  -4.86  -3.49  -266.293923    3             
iter:   6  10:50:29  -5.35  -3.65  -266.292703    3             
iter:   7  10:51:35  -5.13  -3.80  -266.293171    3             
iter:   8  10:52:40  -6.23  -4.01  -266.293016    2             
iter:   9  10:53:46  -5.47  -4.03  -266.292403    2             
iter:  10  10:54:51  -6.71  -4.30  -266.292373    2             
iter:  11  10:55:57  -6.54  -4.34  -266.292354    2             
iter:  12  10:57:02  -6.83  -4.51  -266.292322    2             
iter:  13  10:58:07  -7.49  -4.68  -266.292320    2             

Converged after 13 iterations.

Dipole moment: (26.958338, 26.440183, -1.101576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.154619
Potential:     +456.995112
External:        +0.000000
XC:            -124.752961
Entropy (-ST):   -0.542632
Local:          +10.891464
--------------------------
Free energy:   -266.563636
Extrapolated:  -266.292320

Fermi level: -3.23088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50417    0.23474
  0   295     -3.39494    0.20941
  0   296     -3.36535    0.19832
  0   297     -3.24547    0.13410

  1   294     -3.63460    0.24567
  1   295     -3.50791    0.23526
  1   296     -3.46265    0.22758
  1   297     -3.34106    0.18765



Forces in eV/Ang:
  0 Cu    0.01188    0.00431    0.04279
  1 Cu   -0.00227   -0.01044    0.04200
  2 Cu   -0.01350    0.00408    0.04205
  3 Cu   -0.00319   -0.00550    0.04573
  4 Cu    0.05371   -0.01844   -0.04411
  5 Cu    0.01609    0.01439   -0.01925
  6 Cu    0.02009    0.04891    0.02782
  7 Cu   -0.01277    0.01414   -0.00204
  8 Cu    0.00564    0.00615   -0.00083
  9 Cu    0.00905    0.00809   -0.00546
 10 Cu    0.00229    0.00455   -0.00053
 11 Cu    0.00243    0.00492    0.00977
 12 Cu    0.01819    0.01860   -0.00505
 13 Cu    0.02108    0.00090   -0.01113
 14 Cu    0.04085    0.01964    0.02576
 15 Cu    0.00316   -0.05534   -0.01427
 16 Cu    0.00126    0.01143    0.03122
 17 Cu   -0.00371    0.01001    0.03223
 18 Cu   -0.00048    0.00396    0.05133
 19 Cu    0.00761    0.00955    0.03893
 20 Cu    0.01457   -0.00556   -0.02374
 21 Cu    0.00654   -0.00250   -0.01429
 22 Cu    0.01541    0.00054    0.00616
 23 Cu    0.00374    0.00469    0.00965
 24 Cu    0.00550    0.00634   -0.00230
 25 Cu    0.00589    0.00777   -0.00461
 26 Cu    0.00203    0.00265   -0.00233
 27 Cu    0.01567    0.00454   -0.00304
 28 Cu    0.01018    0.00210   -0.00572
 29 Cu    0.00853    0.00802   -0.00252
 30 Cu    0.00229   -0.00663    0.05729
 31 Cu    0.00602   -0.01062    0.03921
 32 Cu    0.04600    0.01119    0.01127
 33 Cu   -0.00995   -0.01762   -0.04788
 34 Cu    0.00820    0.00526   -0.00356
 35 Cu    0.01138    0.00439   -0.00067
 36 Cu    0.01138    0.00139    0.00819
 37 Cu    0.00532    0.00544   -0.00455
 38 Cu   -0.00095    0.00411    0.05822
 39 Cu   -0.00353   -0.00258    0.04825
 40 Cu    0.00378   -0.02302   -0.01368
 41 Cu    0.02372   -0.02544   -0.01804
 42 Cu    0.01750    0.04255   -0.03593
 43 Cu    0.00482    0.00116    0.00816
 44 Cu    0.00353    0.01167   -0.00410
 45 Cu    0.00783    0.01327   -0.00328
 46 Cu    0.01105    0.01765   -0.00435
 47 Cu    0.00838    0.01074   -0.00554
 48 H     0.02672   -0.03670    0.00667
 49 H     0.06507    0.00146    0.14243
 50 H    -0.00346   -0.00178    0.02956
 51 H    -0.01039    0.00330    0.01286
 52 H    -0.42633   -0.19731   -0.31628
 53 H     0.01693    0.01503    0.00270
 54 H    -0.02241    0.01209   -0.02386
 55 H    -0.01087   -0.00277    0.02178
 56 H    -0.00355    0.02695    0.05028
 57 H    -0.00682    0.01573    0.00659
 58 H    -0.01168   -0.00517   -0.00497
 59 H    -0.00712   -0.00199   -0.00100
 60 H    -0.00810   -0.01950    0.00725
 61 H    -0.01331   -0.01324    0.00631
 62 H     0.00230   -0.00373    0.02139
 63 H    -0.00611   -0.02241    0.01521
 64 H     0.01109   -0.02544    0.02149
 65 O    -0.10560    0.03428   -0.15883
 66 O     0.08095   -0.06053   -0.00346
 67 O    -0.00969   -0.01987   -0.02076
 68 O     0.03117   -0.00137    0.05450
 69 O     0.00124   -0.00819   -0.00949
 70 O     0.01572    0.00306   -0.02048
 71 O    -0.00460   -0.01878    0.02593
 72 O     0.00014    0.00843   -0.00916

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202303    1.498810   14.213215    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475149    3.712254   14.179595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747010    1.498047   14.212900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.037056    3.714440   14.209109    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.377084    4.461643   16.282219    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085055    2.221908   16.295470    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812941    4.478019   16.359775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.514121    2.286702   16.395468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753948    5.927113   14.213650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039870    8.164874   14.187704    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322733    5.934787   14.196710    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607158    8.163845   14.190175    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637536    6.685226   16.284011    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343064    8.905507   16.286298    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063005    6.696698   16.280784    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324777    1.487565   14.190688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.629002    3.713328   14.205608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251305    4.453679   16.348459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625610    2.226566   16.280459    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186722    5.926237   14.209566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467445    8.161248   14.182842    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764153    8.922296   16.267256    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484103    6.718084   16.279809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206344    8.929888   16.269811    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310851    1.218742   20.045446    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101869    2.079140   19.087895    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863263    2.067263   20.846046    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895695    4.291495   19.982987    ( 0.0000,  0.0000,  0.0000)
  52 H      2.735425    3.683138   17.375026    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627581    3.573330   20.091107    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964985    4.680271   19.033630    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509754    1.268421   20.724040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230478    3.438408   20.204831    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432820    5.909358   20.796196    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726290    6.661068   20.965425    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786245    8.689773   20.037575    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986842    8.792795   19.014873    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597747    7.821105   20.451511    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968564    8.462905   18.972903    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689389    5.621684   20.437379    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611904    7.215848   20.558493    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487114    2.103826   19.985567    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866776    4.264257   19.733870    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097991    8.680110   19.927025    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892022    2.133795   21.053087    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034617    6.786000   21.070554    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808548    8.701797   19.979966    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093764    4.470919   19.992112    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156554    6.427381   20.830645    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:24  -2.99   +inf  -266.380189    3             
iter:   2  11:01:29  -3.72  -2.79  -266.347119    3             
iter:   3  11:02:35  -4.49  -2.87  -266.313439    3             
iter:   4  11:03:40  -4.28  -3.19  -266.306519    3             
iter:   5  11:04:45  -4.62  -3.38  -266.304920    3             
iter:   6  11:05:51  -5.01  -3.48  -266.302883    3             
iter:   7  11:06:56  -4.97  -3.70  -266.303404    2             
iter:   8  11:08:02  -5.94  -3.92  -266.303221    2             
iter:   9  11:09:07  -5.39  -3.91  -266.302359    2             
iter:  10  11:10:13  -6.42  -4.12  -266.302298    2             
iter:  11  11:11:18  -6.21  -4.20  -266.302264    2             
iter:  12  11:12:24  -6.52  -4.40  -266.302207    2             
iter:  13  11:13:29  -7.14  -4.56  -266.302205    2             
iter:  14  11:14:35  -7.75  -4.66  -266.302211    2             

Converged after 14 iterations.

Dipole moment: (27.120327, 26.203541, -1.109152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.534335
Potential:     +456.522275
External:        +0.000000
XC:            -124.913029
Entropy (-ST):   -0.542484
Local:          +10.894120
--------------------------
Free energy:   -266.573453
Extrapolated:  -266.302211

Fermi level: -3.23605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50894    0.23468
  0   295     -3.39936    0.20915
  0   296     -3.37183    0.19885
  0   297     -3.25101    0.13433

  1   294     -3.64176    0.24575
  1   295     -3.51172    0.23507
  1   296     -3.46740    0.22750
  1   297     -3.34443    0.18680



Forces in eV/Ang:
  0 Cu    0.01153    0.00495    0.04418
  1 Cu   -0.00242   -0.01003    0.04389
  2 Cu   -0.01257    0.00466    0.04271
  3 Cu   -0.00298   -0.00545    0.04663
  4 Cu    0.05370   -0.01720   -0.03750
  5 Cu    0.01589    0.01839   -0.02202
  6 Cu    0.01785    0.04853    0.02426
  7 Cu   -0.01301    0.01545   -0.00137
  8 Cu    0.00420    0.00706   -0.00703
  9 Cu    0.00866    0.00642   -0.00011
 10 Cu    0.00432    0.00590   -0.00710
 11 Cu    0.00017    0.00552    0.01060
 12 Cu    0.01386    0.01412    0.00201
 13 Cu    0.01878   -0.00041   -0.00977
 14 Cu    0.02080    0.00483    0.03015
 15 Cu   -0.02944   -0.21152   -0.14150
 16 Cu    0.00122    0.01187    0.03181
 17 Cu   -0.00446    0.00868    0.03397
 18 Cu   -0.00030    0.00428    0.05200
 19 Cu    0.00836    0.00846    0.04000
 20 Cu    0.01498   -0.00508   -0.02371
 21 Cu    0.00332    0.00011   -0.00703
 22 Cu    0.01668    0.00405    0.00769
 23 Cu    0.00307    0.00335    0.00819
 24 Cu    0.00505    0.00464   -0.00322
 25 Cu    0.00511    0.00898   -0.00780
 26 Cu    0.00113    0.00078   -0.00541
 27 Cu    0.01204    0.00521    0.00234
 28 Cu    0.00838    0.00334   -0.00010
 29 Cu    0.00742    0.00472    0.00324
 30 Cu    0.00170   -0.00662    0.05544
 31 Cu    0.00603   -0.00976    0.04048
 32 Cu    0.04685    0.01317    0.01548
 33 Cu   -0.00832   -0.01708   -0.04461
 34 Cu    0.00562    0.00666   -0.00647
 35 Cu    0.00905    0.00502   -0.00323
 36 Cu    0.00897   -0.00194   -0.00099
 37 Cu    0.00287    0.00700   -0.00129
 38 Cu   -0.00113    0.00445    0.05809
 39 Cu   -0.00356   -0.00384    0.04826
 40 Cu    0.00390   -0.02244   -0.01005
 41 Cu    0.02445   -0.02840   -0.01032
 42 Cu    0.01959    0.04547   -0.03412
 43 Cu    0.00494    0.00332    0.00196
 44 Cu    0.00378    0.01062   -0.00439
 45 Cu    0.01105    0.00901   -0.00269
 46 Cu    0.01103    0.00104    0.00802
 47 Cu    0.00349    0.00706   -0.00332
 48 H    -0.07885    0.10934   -0.01657
 49 H    -0.18187   -0.01913   -0.44158
 50 H     0.03872   -0.00011    0.05080
 51 H     0.14856   -0.00747   -0.03267
 52 H    -0.34893   -0.00723   -0.18936
 53 H    -0.01315   -0.03011    0.00426
 54 H    -0.01195   -0.01073    0.07520
 55 H     0.00472    0.04055    0.07596
 56 H     0.03660   -0.05668    0.12344
 57 H     0.01225   -0.02260   -0.00517
 58 H    -0.00264   -0.00193   -0.00439
 59 H     0.03460    0.00241   -0.00507
 60 H     0.00210   -0.01516   -0.06105
 61 H    -0.01440   -0.01541    0.00218
 62 H    -0.01081   -0.02209   -0.05830
 63 H     0.00935   -0.00683    0.02086
 64 H    -0.02327    0.02867    0.00475
 65 O     0.27165   -0.11553    0.48212
 66 O    -0.11889    0.02563    0.00232
 67 O    -0.00432    0.01774    0.07301
 68 O    -0.03820   -0.02408   -0.07866
 69 O    -0.02703    0.03432    0.00455
 70 O    -0.03368    0.01206    0.05003
 71 O     0.01977    0.05409   -0.08410
 72 O     0.02659   -0.06633    0.00527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202317    1.498885   14.213148    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475170    3.712315   14.179660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747034    1.498096   14.212808    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.037008    3.714499   14.209179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.377017    4.461788   16.282261    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085059    2.221999   16.295517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812819    4.477917   16.360168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.513745    2.284517   16.394020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753935    5.927110   14.213760    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039883    8.164907   14.187679    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322734    5.934880   14.196644    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607140    8.163867   14.190123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637532    6.685326   16.284045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343063    8.905591   16.286308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062965    6.696712   16.280830    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324749    1.487651   14.190679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628965    3.713364   14.205520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.251019    4.453729   16.348120    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625589    2.226668   16.280450    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186732    5.926316   14.209514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467459    8.161354   14.182805    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764208    8.922341   16.267233    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484103    6.717997   16.279908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206313    8.929951   16.269791    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309977    1.219893   20.045330    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100172    2.078976   19.083281    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863564    2.067421   20.846574    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897112    4.291327   19.982443    ( 0.0000,  0.0000,  0.0000)
  52 H      2.735962    3.683081   17.375159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627461    3.572997   20.091127    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964794    4.680172   19.034373    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509714    1.268953   20.724909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230776    3.437674   20.205985    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432945    5.909103   20.796154    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726290    6.661024   20.965390    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786647    8.689823   20.037528    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986878    8.792557   19.014223    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597655    7.821034   20.451490    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968466    8.462732   18.972305    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689500    5.621670   20.437430    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611640    7.216158   20.558526    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489795    2.102665   19.990463    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865458    4.264321   19.733599    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097963    8.680328   19.927775    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891541    2.133725   21.052264    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034343    6.786322   21.070609    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808243    8.701972   19.980478    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094009    4.471430   19.991215    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156747    6.426675   20.830705    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:19  -4.47   +inf  -266.313126    3             
iter:   2  11:17:24  -4.75  -3.29  -266.310783    3             
iter:   3  11:18:30  -5.56  -3.38  -266.307267    2             
iter:   4  11:19:35  -5.34  -3.83  -266.306625    3             
iter:   5  11:20:41  -5.79  -3.92  -266.306467    3             
iter:   6  11:21:46  -6.11  -4.05  -266.306361    2             
iter:   7  11:22:52  -6.09  -4.32  -266.306322    2             
iter:   8  11:23:57  -7.07  -4.36  -266.306280    2             
iter:   9  11:25:03  -6.51  -4.45  -266.306290    2             
iter:  10  11:26:08  -7.63  -4.73  -266.306272    2             

Converged after 10 iterations.

Dipole moment: (27.148847, 26.200361, -1.109564) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.808659
Potential:     +456.715461
External:        +0.000000
XC:            -124.823447
Entropy (-ST):   -0.542496
Local:          +10.881622
--------------------------
Free energy:   -266.577520
Extrapolated:  -266.306272

Fermi level: -3.23706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50990    0.23467
  0   295     -3.40052    0.20920
  0   296     -3.37277    0.19883
  0   297     -3.25219    0.13444

  1   294     -3.64259    0.24574
  1   295     -3.51277    0.23508
  1   296     -3.46837    0.22749
  1   297     -3.34541    0.18679



Forces in eV/Ang:
  0 Cu    0.01142    0.00481    0.04272
  1 Cu   -0.00228   -0.01010    0.04227
  2 Cu   -0.01259    0.00449    0.04127
  3 Cu   -0.00314   -0.00560    0.04505
  4 Cu    0.05329   -0.01717   -0.03687
  5 Cu    0.01553    0.01921   -0.02243
  6 Cu    0.01792    0.04849    0.02365
  7 Cu   -0.01269    0.01578   -0.00255
  8 Cu    0.00251    0.00649   -0.00827
  9 Cu    0.00877    0.00562   -0.00191
 10 Cu    0.00589    0.00541   -0.00900
 11 Cu    0.00045    0.00384    0.00938
 12 Cu    0.01458    0.01303   -0.00105
 13 Cu    0.02067   -0.00209   -0.01303
 14 Cu    0.02029    0.00212    0.02370
 15 Cu   -0.02549   -0.18055   -0.12984
 16 Cu    0.00147    0.01208    0.03030
 17 Cu   -0.00440    0.00863    0.03261
 18 Cu   -0.00028    0.00439    0.05043
 19 Cu    0.00848    0.00848    0.03853
 20 Cu    0.01524   -0.00498   -0.02570
 21 Cu    0.00338   -0.00007   -0.00819
 22 Cu    0.01655    0.00407    0.00551
 23 Cu    0.00307    0.00101    0.00875
 24 Cu    0.00547    0.00690   -0.00327
 25 Cu    0.00433    0.00771   -0.00869
 26 Cu    0.00096    0.00350   -0.00575
 27 Cu    0.01504    0.00259    0.00262
 28 Cu    0.00750    0.00531   -0.00203
 29 Cu    0.00387    0.00217    0.00326
 30 Cu    0.00183   -0.00679    0.05382
 31 Cu    0.00608   -0.00979    0.03891
 32 Cu    0.04693    0.01349    0.01416
 33 Cu   -0.00802   -0.01741   -0.04505
 34 Cu    0.00542    0.00754   -0.00470
 35 Cu    0.00893    0.00292   -0.00252
 36 Cu    0.01291   -0.00458   -0.00198
 37 Cu   -0.00119    0.00607    0.00081
 38 Cu   -0.00140    0.00458    0.05660
 39 Cu   -0.00374   -0.00378    0.04655
 40 Cu    0.00356   -0.02222   -0.01216
 41 Cu    0.02460   -0.02844   -0.01224
 42 Cu    0.01969    0.04508   -0.03578
 43 Cu    0.00558    0.00127    0.00291
 44 Cu    0.00341    0.01286   -0.00483
 45 Cu    0.01235    0.00577   -0.00548
 46 Cu    0.01128   -0.00223    0.00952
 47 Cu    0.00289    0.00459   -0.00430
 48 H    -0.00996    0.00526    0.00141
 49 H     0.00271   -0.00491   -0.01125
 50 H     0.02012   -0.00212    0.05510
 51 H     0.04963   -0.00474   -0.00591
 52 H    -0.35125   -0.01390   -0.19536
 53 H     0.00600    0.00085    0.00267
 54 H    -0.02156    0.00505    0.00779
 55 H    -0.01090    0.00004    0.05919
 56 H     0.01420   -0.00939    0.09392
 57 H     0.00239    0.00000    0.00097
 58 H    -0.00675   -0.00228   -0.00471
 59 H     0.00790    0.00097   -0.00174
 60 H    -0.00675   -0.01984   -0.00978
 61 H    -0.01303   -0.01190    0.00236
 62 H    -0.00242   -0.00872    0.00261
 63 H     0.00097   -0.01840    0.01423
 64 H    -0.00181   -0.00369    0.01569
 65 O    -0.00483   -0.00668   -0.00575
 66 O     0.01981   -0.03758   -0.00203
 67 O    -0.00705   -0.01063    0.00379
 68 O     0.00054    0.02963   -0.07066
 69 O    -0.00731    0.00193    0.00129
 70 O     0.00457    0.00208   -0.00471
 71 O     0.00150    0.00677   -0.00286
 72 O     0.00435   -0.01417    0.00198

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202325    1.499048   14.212975    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475221    3.712444   14.179787    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747111    1.498200   14.212569    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036899    3.714612   14.209322    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376870    4.462105   16.282313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085089    2.222187   16.295586    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812524    4.477642   16.360980    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512934    2.279947   16.390867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753905    5.927067   14.214020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039918    8.165016   14.187621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322725    5.935075   14.196481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607097    8.163956   14.189997    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637560    6.685520   16.284127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343044    8.905814   16.286304    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062821    6.696706   16.280934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324681    1.487860   14.190687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628875    3.713416   14.205325    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250414    4.453808   16.347322    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625481    2.226889   16.280458    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186765    5.926469   14.209407    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467483    8.161631   14.182714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764353    8.922398   16.267140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484103    6.717749   16.280159    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206234    8.930060   16.269731    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308946    1.221056   20.045319    ( 0.0000,  0.0000,  0.0000)
  49 H      7.098904    2.078803   19.078803    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863996    2.067759   20.847845    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898951    4.290977   19.981564    ( 0.0000,  0.0000,  0.0000)
  52 H      2.737250    3.682846   17.375409    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627460    3.572671   20.091150    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964217    4.680168   19.035122    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509402    1.269606   20.726666    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231140    3.436663   20.208207    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433092    5.908840   20.796146    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726231    6.660917   20.965306    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787187    8.689917   20.037470    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986834    8.791942   19.013465    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597466    7.820923   20.451442    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968360    8.462526   18.971799    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689634    5.621470   20.437448    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611340    7.216403   20.558759    ( 0.0000,  0.0000,  0.0000)
  65 O      7.492019    2.101546   19.994770    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864413    4.263560   19.732898    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097861    8.680427   19.928511    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890973    2.134328   21.050488    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033997    6.786601   21.070689    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808091    8.702232   19.980869    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094311    4.471930   19.990308    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156868    6.425799   20.830798    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:52  -4.47   +inf  -266.307854    3             
iter:   2  11:28:57  -5.47  -3.53  -266.306545    3             
iter:   3  11:30:03  -5.82  -3.64  -266.306052    3             
iter:   4  11:31:08  -5.51  -3.73  -266.305476    3             
iter:   5  11:32:14  -5.70  -3.90  -266.305261    3             
iter:   6  11:33:19  -5.97  -4.08  -266.305189    2             
iter:   7  11:34:25  -6.19  -4.28  -266.305130    2             
iter:   8  11:35:30  -6.84  -4.39  -266.305091    2             
iter:   9  11:36:35  -6.67  -4.46  -266.305095    2             
iter:  10  11:37:41  -7.91  -4.77  -266.305085    2             

Converged after 10 iterations.

Dipole moment: (27.183075, 26.195697, -1.109229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.110088
Potential:     +456.935810
External:        +0.000000
XC:            -124.744788
Entropy (-ST):   -0.542469
Local:          +10.885216
--------------------------
Free energy:   -266.576319
Extrapolated:  -266.305085

Fermi level: -3.23694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50972    0.23466
  0   295     -3.40067    0.20929
  0   296     -3.37257    0.19879
  0   297     -3.25234    0.13460

  1   294     -3.64220    0.24573
  1   295     -3.51276    0.23509
  1   296     -3.46819    0.22748
  1   297     -3.34528    0.18678



Forces in eV/Ang:
  0 Cu    0.01143    0.00473    0.04262
  1 Cu   -0.00225   -0.01013    0.04226
  2 Cu   -0.01259    0.00443    0.04125
  3 Cu   -0.00315   -0.00563    0.04505
  4 Cu    0.05321   -0.01675   -0.03691
  5 Cu    0.01553    0.01936   -0.02318
  6 Cu    0.01766    0.04865    0.02367
  7 Cu   -0.01260    0.01576   -0.00311
  8 Cu   -0.00041    0.00518   -0.01072
  9 Cu    0.00860    0.00571   -0.00184
 10 Cu    0.00845    0.00443   -0.01142
 11 Cu    0.00101    0.00432    0.00947
 12 Cu    0.01433    0.01186   -0.00189
 13 Cu    0.02001   -0.00227   -0.01258
 14 Cu    0.01661   -0.00271    0.02201
 15 Cu   -0.02143   -0.13829   -0.11017
 16 Cu    0.00142    0.01212    0.03036
 17 Cu   -0.00437    0.00863    0.03261
 18 Cu   -0.00030    0.00447    0.05053
 19 Cu    0.00842    0.00846    0.03863
 20 Cu    0.01517   -0.00490   -0.02633
 21 Cu    0.00310   -0.00012   -0.00776
 22 Cu    0.01660    0.00418    0.00512
 23 Cu    0.00351    0.00162    0.00828
 24 Cu    0.00545    0.00633   -0.00256
 25 Cu    0.00412    0.00673   -0.00694
 26 Cu    0.00109    0.00367   -0.00464
 27 Cu    0.01409    0.00269    0.00201
 28 Cu    0.00760    0.00471   -0.00181
 29 Cu    0.00481    0.00234    0.00288
 30 Cu    0.00183   -0.00681    0.05384
 31 Cu    0.00606   -0.00985    0.03895
 32 Cu    0.04685    0.01366    0.01404
 33 Cu   -0.00781   -0.01712   -0.04524
 34 Cu    0.00561    0.00690   -0.00458
 35 Cu    0.00847    0.00349   -0.00169
 36 Cu    0.02239   -0.01294    0.00271
 37 Cu   -0.00304    0.00555    0.00118
 38 Cu   -0.00135    0.00466    0.05659
 39 Cu   -0.00371   -0.00372    0.04663
 40 Cu    0.00361   -0.02203   -0.01245
 41 Cu    0.02465   -0.02858   -0.01192
 42 Cu    0.01994    0.04499   -0.03547
 43 Cu    0.00522    0.00170    0.00328
 44 Cu    0.00329    0.01047   -0.00369
 45 Cu    0.01435    0.00048   -0.00517
 46 Cu    0.01088   -0.00101    0.00864
 47 Cu    0.00036   -0.00068   -0.00395
 48 H     0.05649   -0.09310    0.01973
 49 H     0.15822    0.00762    0.35371
 50 H     0.00362   -0.00572    0.05549
 51 H    -0.05553   -0.00131    0.01996
 52 H    -0.35591   -0.02689   -0.20691
 53 H     0.02527    0.02942    0.00181
 54 H    -0.03003    0.02137   -0.05921
 55 H    -0.02600   -0.04168    0.03768
 56 H    -0.00892    0.03767    0.05908
 57 H    -0.00772    0.02225    0.00702
 58 H    -0.01050   -0.00337   -0.00514
 59 H    -0.01836   -0.00032    0.00183
 60 H    -0.01372   -0.02371    0.03639
 61 H    -0.01114   -0.00816    0.00228
 62 H     0.00561    0.00266    0.05598
 63 H    -0.00814   -0.03039    0.00617
 64 H     0.01943   -0.03811    0.02621
 65 O    -0.24017    0.09720   -0.40032
 66 O     0.15550   -0.08692    0.00424
 67 O    -0.00858   -0.03284   -0.05615
 68 O     0.03535    0.07601   -0.03836
 69 O     0.00814   -0.02624   -0.00356
 70 O     0.03889    0.00149   -0.05265
 71 O    -0.01474   -0.03901    0.07054
 72 O    -0.01391    0.03349   -0.00371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202316    1.499062   14.212949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475225    3.712457   14.179800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747127    1.498208   14.212535    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036889    3.714623   14.209336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376853    4.462136   16.282314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085090    2.222207   16.295594    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812480    4.477597   16.361058    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512861    2.279594   16.390591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753902    5.927061   14.214048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039922    8.165028   14.187616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322722    5.935092   14.196467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607092    8.163969   14.189986    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637563    6.685539   16.284134    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343040    8.905840   16.286302    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062804    6.696704   16.280944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324674    1.487882   14.190691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628863    3.713421   14.205306    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250374    4.453794   16.347245    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625461    2.226911   16.280462    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186768    5.926485   14.209397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467485    8.161657   14.182706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764374    8.922387   16.267129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484102    6.717722   16.280186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206218    8.930056   16.269724    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309071    1.220829   20.045383    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099346    2.078831   19.079674    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863983    2.067785   20.847986    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898782    4.290950   19.981558    ( 0.0000,  0.0000,  0.0000)
  52 H      2.737409    3.682776   17.375411    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627528    3.572739   20.091149    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964123    4.680225   19.034966    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509314    1.269532   20.726784    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231097    3.436721   20.208325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433073    5.908890   20.796167    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726211    6.660902   20.965295    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787152    8.689923   20.037476    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986803    8.791861   19.013553    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597452    7.820925   20.451437    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968378    8.462547   18.971941    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689617    5.621406   20.437421    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611383    7.216308   20.558821    ( 0.0000,  0.0000,  0.0000)
  65 O      7.491387    2.101798   19.993748    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864785    4.263287   19.732826    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097843    8.680353   19.928368    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891036    2.134564   21.050387    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034018    6.786527   21.070682    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808201    8.702248   19.980734    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094284    4.471821   19.990476    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156811    6.425878   20.830791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:09  -5.47   +inf  -266.307943    3             
iter:   2  11:43:14  -5.30  -3.61  -266.307303    2             
iter:   3  11:44:19  -6.17  -3.73  -266.306302    2             
iter:   4  11:45:25  -6.25  -4.38  -266.306235    2             
iter:   5  11:46:30  -7.15  -4.62  -266.306213    2             
iter:   6  11:47:36  -7.34  -4.55  -266.306205    2             
iter:   7  11:48:41  -7.49  -4.86  -266.306213    2             

Converged after 7 iterations.

Dipole moment: (27.182814, 26.196490, -1.109888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.164075
Potential:     +456.985607
External:        +0.000000
XC:            -124.754185
Entropy (-ST):   -0.542437
Local:          +10.897659
--------------------------
Free energy:   -266.577431
Extrapolated:  -266.306213

Fermi level: -3.23724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51005    0.23467
  0   295     -3.40096    0.20929
  0   296     -3.37281    0.19876
  0   297     -3.25262    0.13459

  1   294     -3.64257    0.24573
  1   295     -3.51310    0.23510
  1   296     -3.46851    0.22748
  1   297     -3.34558    0.18679



Forces in eV/Ang:
  0 Cu    0.01130    0.00462    0.04288
  1 Cu   -0.00218   -0.00932    0.04259
  2 Cu   -0.01261    0.00434    0.04165
  3 Cu   -0.00333   -0.00480    0.04548
  4 Cu    0.05301   -0.01639   -0.03619
  5 Cu    0.01545    0.01971   -0.02217
  6 Cu    0.01776    0.04911    0.02422
  7 Cu   -0.01280    0.01615   -0.00210
  8 Cu    0.00024    0.00466   -0.00922
  9 Cu    0.00835    0.00497   -0.00211
 10 Cu    0.00772    0.00377   -0.01048
 11 Cu    0.00084    0.00410    0.00985
 12 Cu    0.01441    0.01156    0.00006
 13 Cu    0.01990   -0.00360   -0.01245
 14 Cu    0.01811   -0.00282    0.02421
 15 Cu   -0.02183   -0.14186   -0.10934
 16 Cu    0.00159    0.01224    0.03050
 17 Cu   -0.00435    0.00786    0.03265
 18 Cu   -0.00034    0.00459    0.05077
 19 Cu    0.00853    0.00768    0.03863
 20 Cu    0.01531   -0.00538   -0.02555
 21 Cu    0.00307   -0.00047   -0.00742
 22 Cu    0.01674    0.00388    0.00539
 23 Cu    0.00305    0.00182    0.00887
 24 Cu    0.00504    0.00662   -0.00141
 25 Cu    0.00429    0.00720   -0.00666
 26 Cu    0.00156    0.00390   -0.00338
 27 Cu    0.01408    0.00359    0.00532
 28 Cu    0.00789    0.00506   -0.00133
 29 Cu    0.00495    0.00326    0.00637
 30 Cu    0.00197   -0.00696    0.05409
 31 Cu    0.00618   -0.00904    0.03937
 32 Cu    0.04715    0.01403    0.01512
 33 Cu   -0.00771   -0.01674   -0.04457
 34 Cu    0.00564    0.00679   -0.00304
 35 Cu    0.00877    0.00331   -0.00104
 36 Cu    0.02021   -0.01272    0.00472
 37 Cu   -0.00252    0.00421   -0.00474
 38 Cu   -0.00148    0.00477    0.05686
 39 Cu   -0.00385   -0.00448    0.04677
 40 Cu    0.00374   -0.02246   -0.01166
 41 Cu    0.02438   -0.02897   -0.01107
 42 Cu    0.01982    0.04470   -0.03489
 43 Cu    0.00549    0.00197    0.00368
 44 Cu    0.00327    0.01126   -0.00210
 45 Cu    0.01423    0.00104   -0.00255
 46 Cu    0.01059    0.00035    0.01137
 47 Cu    0.00001   -0.00001   -0.00403
 48 H     0.04302   -0.07042    0.01742
 49 H     0.12231    0.00683    0.27510
 50 H     0.00718   -0.00651    0.05362
 51 H    -0.03641   -0.00140    0.01502
 52 H    -0.35661   -0.02709   -0.20672
 53 H     0.02167    0.02171    0.00307
 54 H    -0.02643    0.01833   -0.04510
 55 H    -0.02201   -0.03326    0.03946
 56 H    -0.00550    0.02958    0.06155
 57 H    -0.00571    0.01797    0.00581
 58 H    -0.00929   -0.00358   -0.00478
 59 H    -0.01382   -0.00029    0.00150
 60 H    -0.01136   -0.02168    0.02587
 61 H    -0.01053   -0.00831    0.00214
 62 H     0.00433   -0.00061    0.04234
 63 H    -0.00703   -0.02701    0.00741
 64 H     0.01498   -0.03206    0.02369
 65 O    -0.19183    0.07657   -0.31691
 66 O     0.12989   -0.07636    0.00440
 67 O    -0.00854   -0.02365   -0.04076
 68 O     0.02619    0.06352   -0.03497
 69 O     0.00566   -0.02111   -0.00342
 70 O     0.03023    0.00290   -0.04176
 71 O    -0.00851   -0.03040    0.05464
 72 O    -0.01023    0.02546   -0.00263

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202301    1.499088   14.212901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475234    3.712482   14.179826    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747158    1.498223   14.212469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036867    3.714646   14.209365    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376818    4.462197   16.282321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085092    2.222243   16.295611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812397    4.477504   16.361222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512711    2.278871   16.390035    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753896    5.927050   14.214106    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039928    8.165055   14.187611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322717    5.935129   14.196440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607083    8.163997   14.189968    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637567    6.685580   16.284159    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343033    8.905892   16.286300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062768    6.696701   16.280976    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324657    1.487927   14.190703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628839    3.713430   14.205270    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250287    4.453765   16.347094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625420    2.226952   16.280454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186774    5.926518   14.209377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467488    8.161712   14.182696    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764417    8.922367   16.267112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484097    6.717670   16.280247    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206184    8.930049   16.269711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309287    1.220433   20.045506    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100141    2.078884   19.081214    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863966    2.067836   20.848266    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898493    4.290894   19.981531    ( 0.0000,  0.0000,  0.0000)
  52 H      2.737732    3.682634   17.375415    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627656    3.572855   20.091149    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963942    4.680331   19.034690    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509148    1.269405   20.727028    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231021    3.436815   20.208571    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433038    5.908980   20.796205    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726174    6.660870   20.965275    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787094    8.689934   20.037488    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986748    8.791702   19.013701    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597426    7.820928   20.451426    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968410    8.462580   18.972190    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689585    5.621287   20.437368    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611457    7.216134   20.558942    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490243    2.102248   19.991916    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865465    4.262763   19.732681    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097807    8.680231   19.928124    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891136    2.135007   21.050191    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034055    6.786391   21.070669    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808399    8.702285   19.980492    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094248    4.471624   19.990771    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156707    6.426015   20.830778    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:26  -5.40   +inf  -266.307948    2             
iter:   2  11:51:31  -6.21  -3.96  -266.307810    2             
iter:   3  11:52:36  -6.78  -4.03  -266.307707    2             
iter:   4  11:53:42  -5.86  -4.22  -266.307676    2             
iter:   5  11:54:47  -6.64  -4.31  -266.307563    2             
iter:   6  11:55:53  -6.79  -4.60  -266.307552    2             
iter:   7  11:56:58  -7.39  -4.73  -266.307561    2             
iter:   8  11:58:04  -7.77  -4.90  -266.307559    2             

Converged after 8 iterations.

Dipole moment: (27.179489, 26.197888, -1.109006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.023710
Potential:     +456.878044
External:        +0.000000
XC:            -124.789189
Entropy (-ST):   -0.542412
Local:          +10.898502
--------------------------
Free energy:   -266.578766
Extrapolated:  -266.307559

Fermi level: -3.23618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50894    0.23466
  0   295     -3.39987    0.20928
  0   296     -3.37179    0.19878
  0   297     -3.25153    0.13457

  1   294     -3.64149    0.24573
  1   295     -3.51205    0.23510
  1   296     -3.46742    0.22747
  1   297     -3.34452    0.18678



Forces in eV/Ang:
  0 Cu    0.01124    0.00468    0.04446
  1 Cu   -0.00225   -0.00942    0.04384
  2 Cu   -0.01253    0.00440    0.04313
  3 Cu   -0.00330   -0.00494    0.04667
  4 Cu    0.05301   -0.01595   -0.03643
  5 Cu    0.01552    0.01920   -0.02276
  6 Cu    0.01756    0.04916    0.02392
  7 Cu   -0.01265    0.01564   -0.00252
  8 Cu   -0.00062    0.00473   -0.00964
  9 Cu    0.00828    0.00568   -0.00274
 10 Cu    0.00836    0.00386   -0.01127
 11 Cu    0.00106    0.00457    0.00977
 12 Cu    0.01479    0.00951    0.00230
 13 Cu    0.02140   -0.00358   -0.00928
 14 Cu    0.01903   -0.00408    0.02432
 15 Cu   -0.02198   -0.13627   -0.10402
 16 Cu    0.00152    0.01211    0.03189
 17 Cu   -0.00419    0.00802    0.03446
 18 Cu   -0.00047    0.00455    0.05233
 19 Cu    0.00833    0.00782    0.04054
 20 Cu    0.01518   -0.00537   -0.02530
 21 Cu    0.00268   -0.00002   -0.00702
 22 Cu    0.01691    0.00437    0.00559
 23 Cu    0.00315    0.00179    0.00726
 24 Cu    0.00542    0.00600   -0.00250
 25 Cu    0.00419    0.00704   -0.00733
 26 Cu    0.00115    0.00354   -0.00418
 27 Cu    0.01339    0.00351    0.00657
 28 Cu    0.00842    0.00659    0.00155
 29 Cu    0.00594    0.00308    0.00719
 30 Cu    0.00196   -0.00683    0.05568
 31 Cu    0.00621   -0.00917    0.04045
 32 Cu    0.04692    0.01356    0.01474
 33 Cu   -0.00755   -0.01641   -0.04487
 34 Cu    0.00578    0.00668   -0.00274
 35 Cu    0.00861    0.00369   -0.00067
 36 Cu    0.02010   -0.01509    0.00710
 37 Cu   -0.00347    0.00424   -0.00154
 38 Cu   -0.00129    0.00471    0.05825
 39 Cu   -0.00380   -0.00437    0.04865
 40 Cu    0.00389   -0.02263   -0.01160
 41 Cu    0.02436   -0.02928   -0.01085
 42 Cu    0.02003    0.04517   -0.03454
 43 Cu    0.00548    0.00184    0.00240
 44 Cu    0.00329    0.01001   -0.00351
 45 Cu    0.01529    0.00161   -0.00049
 46 Cu    0.01024    0.00027    0.01163
 47 Cu   -0.00173    0.00093   -0.00157
 48 H     0.01580   -0.02943    0.01019
 49 H     0.05838    0.00201    0.12721
 50 H     0.01403   -0.00626    0.05013
 51 H     0.00008   -0.00244    0.00473
 52 H    -0.35769   -0.02936   -0.20802
 53 H     0.01383    0.01014    0.00337
 54 H    -0.02296    0.01197   -0.01894
 55 H    -0.01448   -0.01760    0.04414
 56 H     0.00353    0.01295    0.06949
 57 H    -0.00252    0.00998    0.00374
 58 H    -0.00820   -0.00368   -0.00464
 59 H    -0.00335    0.00010    0.00046
 60 H    -0.00742   -0.01939    0.00658
 61 H    -0.01108   -0.00947    0.00228
 62 H     0.00094   -0.00506    0.02030
 63 H    -0.00380   -0.02230    0.00951
 64 H     0.00718   -0.02070    0.01945
 65 O    -0.09090    0.03450   -0.14869
 66 O     0.07826   -0.05419    0.00628
 67 O    -0.00686   -0.01376   -0.01549
 68 O     0.01151    0.04228   -0.03523
 69 O     0.00022   -0.01084   -0.00142
 70 O     0.01489    0.00217   -0.01942
 71 O    -0.00306   -0.01247    0.02443
 72 O    -0.00362    0.00745   -0.00029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202275    1.499130   14.212826    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475247    3.712522   14.179865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747208    1.498246   14.212363    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036833    3.714684   14.209413    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376764    4.462286   16.282343    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085099    2.222299   16.295652    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812268    4.477352   16.361489    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512470    2.277732   16.389169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753885    5.927033   14.214195    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039939    8.165095   14.187600    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322708    5.935187   14.196394    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607069    8.164039   14.189937    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685648   16.284209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343025    8.905982   16.286308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062715    6.696698   16.281034    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324632    1.487997   14.190726    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628801    3.713446   14.205215    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250144    4.453711   16.346865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625353    2.227015   16.280442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186784    5.926571   14.209341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467493    8.161797   14.182677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764489    8.922337   16.267098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484089    6.717588   16.280350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206123    8.930044   16.269700    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309513    1.219984   20.045671    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101123    2.078952   19.083015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863968    2.067918   20.848698    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898196    4.290802   19.981442    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738253    3.682397   17.375421    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627826    3.572986   20.091153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963672    4.680473   19.034366    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508916    1.269274   20.727437    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230937    3.436893   20.208995    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432999    5.909088   20.796258    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726121    6.660819   20.965243    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787046    8.689953   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986677    8.791460   19.013852    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597383    7.820929   20.451408    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968447    8.462612   18.972486    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689547    5.621118   20.437294    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611541    7.215906   20.559114    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488857    2.102783   19.989729    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866323    4.262024   19.732453    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097757    8.680085   19.927850    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891230    2.135619   21.049884    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034090    6.786219   21.070655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808646    8.702343   19.980204    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094219    4.471389   19.991109    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156569    6.426155   20.830769    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:48  -5.23   +inf  -266.308433    2             
iter:   2  12:00:54  -6.53  -4.01  -266.308290    2             
iter:   3  12:01:59  -6.13  -4.13  -266.308266    2             
iter:   4  12:03:05  -6.34  -4.16  -266.308233    2             
iter:   5  12:04:10  -6.51  -4.17  -266.308075    2             
iter:   6  12:05:16  -6.76  -4.61  -266.308072    2             
iter:   7  12:06:21  -7.05  -4.68  -266.308083    2             
iter:   8  12:07:27  -7.92  -4.91  -266.308077    2             

Converged after 8 iterations.

Dipole moment: (27.176784, 26.199349, -1.106979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.929597
Potential:     +456.816669
External:        +0.000000
XC:            -124.823653
Entropy (-ST):   -0.542390
Local:          +10.899699
--------------------------
Free energy:   -266.579272
Extrapolated:  -266.308077

Fermi level: -3.23472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50743    0.23465
  0   295     -3.39840    0.20928
  0   296     -3.37035    0.19879
  0   297     -3.25009    0.13459

  1   294     -3.64004    0.24573
  1   295     -3.51059    0.23510
  1   296     -3.46597    0.22748
  1   297     -3.34303    0.18677



Forces in eV/Ang:
  0 Cu    0.01151    0.00413    0.04352
  1 Cu   -0.00209   -0.01003    0.04345
  2 Cu   -0.01272    0.00384    0.04225
  3 Cu   -0.00321   -0.00543    0.04635
  4 Cu    0.05308   -0.01642   -0.03533
  5 Cu    0.01553    0.01961   -0.02206
  6 Cu    0.01761    0.04910    0.02517
  7 Cu   -0.01272    0.01593   -0.00220
  8 Cu   -0.00087    0.00428   -0.00996
  9 Cu    0.00807    0.00409   -0.00424
 10 Cu    0.00847    0.00338   -0.01156
 11 Cu    0.00198    0.00394    0.00970
 12 Cu    0.01472    0.00945   -0.00056
 13 Cu    0.02089   -0.00441   -0.01250
 14 Cu    0.01967   -0.00490    0.02189
 15 Cu   -0.02068   -0.12741   -0.10120
 16 Cu    0.00152    0.01278    0.03144
 17 Cu   -0.00462    0.00848    0.03332
 18 Cu   -0.00021    0.00503    0.05163
 19 Cu    0.00873    0.00834    0.03928
 20 Cu    0.01520   -0.00531   -0.02589
 21 Cu    0.00317   -0.00022   -0.00667
 22 Cu    0.01651    0.00413    0.00589
 23 Cu    0.00389    0.00203    0.00722
 24 Cu    0.00507    0.00664   -0.00193
 25 Cu    0.00425    0.00621   -0.00678
 26 Cu    0.00154    0.00426   -0.00353
 27 Cu    0.01260    0.00398    0.00494
 28 Cu    0.00834    0.00607   -0.00070
 29 Cu    0.00674    0.00374    0.00567
 30 Cu    0.00187   -0.00750    0.05457
 31 Cu    0.00597   -0.00969    0.04006
 32 Cu    0.04699    0.01400    0.01534
 33 Cu   -0.00771   -0.01676   -0.04377
 34 Cu    0.00585    0.00712   -0.00236
 35 Cu    0.00798    0.00319   -0.00058
 36 Cu    0.02146   -0.01682    0.00719
 37 Cu   -0.00363    0.00332   -0.00665
 38 Cu   -0.00155    0.00527    0.05777
 39 Cu   -0.00378   -0.00380    0.04739
 40 Cu    0.00367   -0.02224   -0.01165
 41 Cu    0.02457   -0.02887   -0.01083
 42 Cu    0.01992    0.04486   -0.03428
 43 Cu    0.00459    0.00190    0.00244
 44 Cu    0.00326    0.01091   -0.00269
 45 Cu    0.01498    0.00077   -0.00243
 46 Cu    0.01013    0.00229    0.01004
 47 Cu   -0.00157   -0.00005   -0.00407
 48 H    -0.01517    0.01661    0.00117
 49 H    -0.02014   -0.00403   -0.05450
 50 H     0.02071   -0.00591    0.04616
 51 H     0.04381   -0.00364   -0.00774
 52 H    -0.35921   -0.03278   -0.20981
 53 H     0.00515   -0.00261    0.00373
 54 H    -0.01866    0.00463    0.01252
 55 H    -0.00534    0.00147    0.04975
 56 H     0.01420   -0.00655    0.07852
 57 H     0.00154    0.00025    0.00121
 58 H    -0.00664   -0.00387   -0.00444
 59 H     0.00867    0.00039   -0.00083
 60 H    -0.00292   -0.01694   -0.01573
 61 H    -0.01153   -0.01100    0.00245
 62 H    -0.00282   -0.01043   -0.00542
 63 H    -0.00020   -0.01675    0.01178
 64 H    -0.00255   -0.00689    0.01420
 65 O     0.02793   -0.01522    0.05049
 66 O     0.01764   -0.02548    0.00791
 67 O    -0.00527   -0.00168    0.01372
 68 O    -0.00553    0.01710   -0.03236
 69 O    -0.00593    0.00113    0.00085
 70 O    -0.00317    0.00085    0.00602
 71 O     0.00450    0.00839   -0.00944
 72 O     0.00349   -0.01371    0.00231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202272    1.499133   14.212820    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475247    3.712525   14.179866    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747212    1.498247   14.212355    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036831    3.714687   14.209416    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376759    4.462292   16.282344    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085099    2.222303   16.295654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812259    4.477339   16.361508    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512453    2.277651   16.389107    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753884    5.927031   14.214201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039940    8.165098   14.187599    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322708    5.935191   14.196391    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607068    8.164043   14.189935    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685653   16.284213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343025    8.905989   16.286308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062712    6.696698   16.281038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324630    1.488003   14.190729    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628797    3.713447   14.205211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250133    4.453705   16.346848    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625347    2.227019   16.280438    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186784    5.926576   14.209338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467494    8.161803   14.182676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764494    8.922334   16.267097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484087    6.717583   16.280357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206117    8.930043   16.269698    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309498    1.219997   20.045676    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101120    2.078951   19.082973    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863975    2.067924   20.848727    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898217    4.290793   19.981422    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738295    3.682375   17.375421    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627831    3.572983   20.091154    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963656    4.680476   19.034373    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508907    1.269283   20.727474    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230941    3.436880   20.209036    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433000    5.909087   20.796259    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726119    6.660814   20.965241    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787055    8.689955   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986676    8.791444   19.013840    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597379    7.820928   20.451406    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968446    8.462608   18.972482    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689548    5.621111   20.437291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611537    7.215902   20.559122    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488869    2.102775   19.989760    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866327    4.261995   19.732436    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097755    8.680086   19.927859    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891220    2.135641   21.049863    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034086    6.786218   21.070657    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808647    8.702347   19.980208    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094225    4.471392   19.991101    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156566    6.426144   20.830771    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:11  -5.76   +inf  -266.308408    2             
iter:   2  12:10:16  -6.34  -4.15  -266.308242    2             
iter:   3  12:11:21  -6.97  -4.31  -266.308127    2             
iter:   4  12:12:27  -6.73  -4.78  -266.308089    2             
iter:   5  12:13:32  -7.65  -5.18  -266.308087    2             

Converged after 5 iterations.

Dipole moment: (27.177245, 26.198882, -1.106309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.853875
Potential:     +456.753722
External:        +0.000000
XC:            -124.828949
Entropy (-ST):   -0.542401
Local:          +10.892217
--------------------------
Free energy:   -266.579287
Extrapolated:  -266.308087

Fermi level: -3.23431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50705    0.23466
  0   295     -3.39803    0.20929
  0   296     -3.36997    0.19880
  0   297     -3.24971    0.13461

  1   294     -3.63958    0.24573
  1   295     -3.51019    0.23510
  1   296     -3.46555    0.22747
  1   297     -3.34261    0.18676



Forces in eV/Ang:
  0 Cu    0.01138    0.00475    0.04324
  1 Cu   -0.00218   -0.01002    0.04294
  2 Cu   -0.01264    0.00445    0.04191
  3 Cu   -0.00324   -0.00555    0.04568
  4 Cu    0.05329   -0.01648   -0.03617
  5 Cu    0.01553    0.01941   -0.02295
  6 Cu    0.01747    0.04864    0.02409
  7 Cu   -0.01237    0.01578   -0.00269
  8 Cu   -0.00042    0.00448   -0.01079
  9 Cu    0.00828    0.00525   -0.00262
 10 Cu    0.00828    0.00360   -0.01186
 11 Cu    0.00069    0.00466    0.00969
 12 Cu    0.01419    0.01069    0.00088
 13 Cu    0.01966   -0.00272   -0.01088
 14 Cu    0.01837   -0.00357    0.02073
 15 Cu   -0.02014   -0.12613   -0.10256
 16 Cu    0.00149    0.01209    0.03094
 17 Cu   -0.00439    0.00858    0.03324
 18 Cu   -0.00030    0.00447    0.05123
 19 Cu    0.00850    0.00838    0.03924
 20 Cu    0.01518   -0.00477   -0.02568
 21 Cu    0.00289   -0.00012   -0.00690
 22 Cu    0.01665    0.00431    0.00561
 23 Cu    0.00307    0.00176    0.00861
 24 Cu    0.00520    0.00593   -0.00267
 25 Cu    0.00417    0.00692   -0.00655
 26 Cu    0.00122    0.00341   -0.00461
 27 Cu    0.01393    0.00237    0.00402
 28 Cu    0.00808    0.00494   -0.00001
 29 Cu    0.00493    0.00177    0.00501
 30 Cu    0.00192   -0.00680    0.05448
 31 Cu    0.00608   -0.00976    0.03951
 32 Cu    0.04664    0.01377    0.01458
 33 Cu   -0.00778   -0.01693   -0.04476
 34 Cu    0.00555    0.00652   -0.00469
 35 Cu    0.00894    0.00400   -0.00100
 36 Cu    0.02296   -0.01527    0.00510
 37 Cu   -0.00311    0.00470   -0.00165
 38 Cu   -0.00142    0.00464    0.05724
 39 Cu   -0.00377   -0.00378    0.04729
 40 Cu    0.00362   -0.02203   -0.01189
 41 Cu    0.02464   -0.02877   -0.01095
 42 Cu    0.02008    0.04506   -0.03440
 43 Cu    0.00551    0.00170    0.00369
 44 Cu    0.00343    0.01004   -0.00265
 45 Cu    0.01443   -0.00085   -0.00364
 46 Cu    0.01051    0.00014    0.00910
 47 Cu   -0.00075   -0.00154   -0.00366
 48 H    -0.01494    0.01564    0.00061
 49 H    -0.01934   -0.00487   -0.05304
 50 H     0.01985   -0.00579    0.04515
 51 H     0.04420   -0.00328   -0.00753
 52 H    -0.35937   -0.03260   -0.21040
 53 H     0.00476   -0.00111    0.00321
 54 H    -0.01889    0.00431    0.01259
 55 H    -0.00464    0.00157    0.04880
 56 H     0.01441   -0.00580    0.07732
 57 H     0.00129    0.00012    0.00106
 58 H    -0.00681   -0.00379   -0.00456
 59 H     0.00902    0.00022   -0.00084
 60 H    -0.00296   -0.01669   -0.01513
 61 H    -0.01183   -0.01119    0.00247
 62 H    -0.00302   -0.01002   -0.00444
 63 H    -0.00017   -0.01723    0.01155
 64 H    -0.00241   -0.00676    0.01385
 65 O     0.03176   -0.01706    0.05531
 66 O     0.01726   -0.02491    0.00771
 67 O    -0.00495   -0.00388    0.01273
 68 O    -0.00444    0.01821   -0.03457
 69 O    -0.00653    0.00145    0.00106
 70 O    -0.00338   -0.00096    0.00670
 71 O     0.00074    0.00952   -0.01017
 72 O     0.00414   -0.01478    0.00242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202268    1.499139   14.212807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475249    3.712530   14.179871    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747219    1.498250   14.212337    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036826    3.714692   14.209424    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376751    4.462305   16.282347    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085100    2.222312   16.295661    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812240    4.477315   16.361546    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512417    2.277491   16.388980    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753883    5.927029   14.214214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039941    8.165104   14.187597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322706    5.935200   14.196384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607066    8.164050   14.189930    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685664   16.284220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343023    8.906003   16.286309    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062704    6.696697   16.281047    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324626    1.488014   14.190732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628791    3.713449   14.205203    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250112    4.453694   16.346813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625337    2.227028   16.280433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186786    5.926584   14.209332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467494    8.161816   14.182674    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764505    8.922328   16.267093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484086    6.717572   16.280371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206107    8.930041   16.269695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309470    1.220022   20.045683    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101115    2.078950   19.082890    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863989    2.067938   20.848785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898259    4.290777   19.981383    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738378    3.682331   17.375420    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627839    3.572977   20.091155    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963623    4.680483   19.034386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508890    1.269300   20.727547    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230950    3.436853   20.209118    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433001    5.909084   20.796262    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726114    6.660806   20.965236    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787072    8.689959   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986675    8.791412   19.013818    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597372    7.820925   20.451404    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968444    8.462603   18.972476    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689549    5.621096   20.437283    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611530    7.215895   20.559138    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488897    2.102756   19.989826    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866336    4.261937   19.732402    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097750    8.680088   19.927877    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891201    2.135685   21.049818    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034079    6.786216   21.070659    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808648    8.702353   19.980217    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094233    4.471398   19.991083    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156560    6.426122   20.830775    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:17  -7.34   +inf  -266.308148    2             
iter:   2  12:16:22  -8.41  -5.00  -266.308136    2             
iter:   3  12:17:27  -8.45  -5.17  -266.308130    2             

Converged after 3 iterations.

Dipole moment: (27.178741, 26.199728, -1.106727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.925269
Potential:     +456.817133
External:        +0.000000
XC:            -124.820570
Entropy (-ST):   -0.542392
Local:          +10.891772
--------------------------
Free energy:   -266.579326
Extrapolated:  -266.308130

Fermi level: -3.23458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50732    0.23466
  0   295     -3.39830    0.20929
  0   296     -3.37022    0.19879
  0   297     -3.24998    0.13461

  1   294     -3.63984    0.24573
  1   295     -3.51048    0.23510
  1   296     -3.46581    0.22747
  1   297     -3.34287    0.18676



Forces in eV/Ang:
  0 Cu    0.01132    0.00488    0.04380
  1 Cu   -0.00225   -0.00992    0.04326
  2 Cu   -0.01258    0.00459    0.04244
  3 Cu   -0.00326   -0.00540    0.04611
  4 Cu    0.05311   -0.01645   -0.03656
  5 Cu    0.01552    0.01936   -0.02324
  6 Cu    0.01748    0.04866    0.02386
  7 Cu   -0.01252    0.01572   -0.00295
  8 Cu   -0.00099    0.00424   -0.00978
  9 Cu    0.00805    0.00471   -0.00320
 10 Cu    0.00857    0.00332   -0.01140
 11 Cu    0.00136    0.00410    0.00974
 12 Cu    0.01457    0.00988    0.00092
 13 Cu    0.01970   -0.00386   -0.01093
 14 Cu    0.01908   -0.00434    0.02180
 15 Cu   -0.01994   -0.12487   -0.09961
 16 Cu    0.00150    0.01191    0.03127
 17 Cu   -0.00431    0.00848    0.03378
 18 Cu   -0.00040    0.00432    0.05166
 19 Cu    0.00843    0.00828    0.03981
 20 Cu    0.01516   -0.00477   -0.02584
 21 Cu    0.00274   -0.00008   -0.00714
 22 Cu    0.01678    0.00434    0.00532
 23 Cu    0.00331    0.00208    0.00730
 24 Cu    0.00552    0.00633   -0.00235
 25 Cu    0.00427    0.00690   -0.00676
 26 Cu    0.00109    0.00395   -0.00396
 27 Cu    0.01336    0.00315    0.00545
 28 Cu    0.00811    0.00541    0.00015
 29 Cu    0.00594    0.00286    0.00625
 30 Cu    0.00193   -0.00671    0.05492
 31 Cu    0.00617   -0.00966    0.03980
 32 Cu    0.04680    0.01374    0.01444
 33 Cu   -0.00762   -0.01690   -0.04514
 34 Cu    0.00582    0.00640   -0.00303
 35 Cu    0.00856    0.00334   -0.00034
 36 Cu    0.02245   -0.01616    0.00709
 37 Cu   -0.00303    0.00384   -0.00308
 38 Cu   -0.00133    0.00451    0.05761
 39 Cu   -0.00379   -0.00390    0.04791
 40 Cu    0.00379   -0.02197   -0.01203
 41 Cu    0.02448   -0.02875   -0.01109
 42 Cu    0.02010    0.04509   -0.03475
 43 Cu    0.00516    0.00192    0.00277
 44 Cu    0.00326    0.01033   -0.00297
 45 Cu    0.01497    0.00031   -0.00202
 46 Cu    0.01010    0.00073    0.01100
 47 Cu   -0.00137   -0.00059   -0.00286
 48 H    -0.01365    0.01383    0.00119
 49 H    -0.01644   -0.00491   -0.04696
 50 H     0.01947   -0.00590    0.04565
 51 H     0.04269   -0.00335   -0.00737
 52 H    -0.35955   -0.03350   -0.21045
 53 H     0.00527   -0.00095    0.00332
 54 H    -0.01901    0.00469    0.01158
 55 H    -0.00514    0.00105    0.04900
 56 H     0.01405   -0.00573    0.07740
 57 H     0.00136    0.00033    0.00119
 58 H    -0.00684   -0.00378   -0.00447
 59 H     0.00846    0.00029   -0.00062
 60 H    -0.00331   -0.01693   -0.01396
 61 H    -0.01182   -0.01124    0.00276
 62 H    -0.00286   -0.00981   -0.00349
 63 H    -0.00025   -0.01713    0.01163
 64 H    -0.00231   -0.00715    0.01417
 65 O     0.03102   -0.01764    0.05167
 66 O     0.01481   -0.02376    0.00692
 67 O    -0.00496   -0.00409    0.01256
 68 O    -0.00616    0.01778   -0.03145
 69 O    -0.00578    0.00120    0.00102
 70 O    -0.00409   -0.00088    0.00643
 71 O     0.00234    0.00920   -0.00954
 72 O     0.00336   -0.01432    0.00274

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202261    1.499148   14.212789    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475251    3.712538   14.179879    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747231    1.498254   14.212312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036819    3.714701   14.209434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376737    4.462324   16.282352    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085099    2.222325   16.295671    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812212    4.477278   16.361604    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512365    2.277253   16.388793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753881    5.927025   14.214234    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039944    8.165113   14.187595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322704    5.935213   14.196374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607063    8.164060   14.189923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685679   16.284231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343021    8.906023   16.286311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062692    6.696696   16.281060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324620    1.488030   14.190737    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628781    3.713453   14.205191    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250081    4.453678   16.346762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625321    2.227042   16.280427    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186787    5.926596   14.209324    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467496    8.161836   14.182670    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764522    8.922319   16.267089    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484083    6.717555   16.280394    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206092    8.930038   16.269691    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309429    1.220058   20.045696    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101110    2.078947   19.082771    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864008    2.067957   20.848871    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898322    4.290752   19.981323    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738504    3.682265   17.375419    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627851    3.572969   20.091157    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963573    4.680494   19.034405    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508864    1.269327   20.727656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230962    3.436813   20.209240    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433004    5.909079   20.796266    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726106    6.660793   20.965230    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787098    8.689964   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986672    8.791365   19.013786    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597361    7.820921   20.451400    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968441    8.462594   18.972467    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689552    5.621074   20.437273    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611520    7.215883   20.559161    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488939    2.102727   19.989925    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866347    4.261851   19.732351    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097744    8.680089   19.927902    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891171    2.135751   21.049754    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034068    6.786213   21.070663    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808649    8.702361   19.980229    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094246    4.471408   19.991056    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156551    6.426089   20.830781    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:20:15  -7.04   +inf  -266.308182    2             
iter:   2  12:21:20  -7.90  -4.72  -266.308180    2             
iter:   3  12:22:26  -8.12  -4.92  -266.308177    2             

Converged after 3 iterations.

Dipole moment: (27.180235, 26.199794, -1.105411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.794124
Potential:     +456.698376
External:        +0.000000
XC:            -124.832731
Entropy (-ST):   -0.542409
Local:          +10.891507
--------------------------
Free energy:   -266.579381
Extrapolated:  -266.308177

Fermi level: -3.23389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50656    0.23465
  0   295     -3.39764    0.20930
  0   296     -3.36960    0.19882
  0   297     -3.24934    0.13464

  1   294     -3.63913    0.24573
  1   295     -3.50975    0.23510
  1   296     -3.46511    0.22747
  1   297     -3.34216    0.18675



Forces in eV/Ang:
  0 Cu    0.01144    0.00456    0.04235
  1 Cu   -0.00208   -0.01017    0.04230
  2 Cu   -0.01268    0.00427    0.04107
  3 Cu   -0.00324   -0.00573    0.04498
  4 Cu    0.05333   -0.01648   -0.03632
  5 Cu    0.01556    0.01946   -0.02327
  6 Cu    0.01747    0.04877    0.02395
  7 Cu   -0.01245    0.01584   -0.00319
  8 Cu    0.00009    0.00448   -0.01163
  9 Cu    0.00823    0.00530   -0.00395
 10 Cu    0.00788    0.00354   -0.01282
 11 Cu    0.00059    0.00499    0.00873
 12 Cu    0.01415    0.01074   -0.00203
 13 Cu    0.01942   -0.00257   -0.01378
 14 Cu    0.01893   -0.00300    0.01771
 15 Cu   -0.01912   -0.12061   -0.10230
 16 Cu    0.00150    0.01229    0.03026
 17 Cu   -0.00450    0.00867    0.03234
 18 Cu   -0.00018    0.00464    0.05046
 19 Cu    0.00860    0.00848    0.03829
 20 Cu    0.01518   -0.00488   -0.02632
 21 Cu    0.00300   -0.00015   -0.00705
 22 Cu    0.01656    0.00432    0.00537
 23 Cu    0.00298    0.00179    0.00811
 24 Cu    0.00488    0.00547   -0.00356
 25 Cu    0.00411    0.00669   -0.00718
 26 Cu    0.00145    0.00295   -0.00559
 27 Cu    0.01390    0.00182    0.00118
 28 Cu    0.00794    0.00438   -0.00278
 29 Cu    0.00486    0.00134    0.00229
 30 Cu    0.00191   -0.00699    0.05359
 31 Cu    0.00598   -0.00988    0.03885
 32 Cu    0.04669    0.01388    0.01408
 33 Cu   -0.00785   -0.01689   -0.04503
 34 Cu    0.00539    0.00652   -0.00605
 35 Cu    0.00923    0.00448   -0.00176
 36 Cu    0.02383   -0.01527    0.00333
 37 Cu   -0.00326    0.00469   -0.00545
 38 Cu   -0.00155    0.00482    0.05652
 39 Cu   -0.00376   -0.00362    0.04635
 40 Cu    0.00359   -0.02203   -0.01226
 41 Cu    0.02466   -0.02875   -0.01120
 42 Cu    0.02007    0.04502   -0.03457
 43 Cu    0.00563    0.00151    0.00322
 44 Cu    0.00354    0.00967   -0.00321
 45 Cu    0.01415   -0.00150   -0.00679
 46 Cu    0.01065    0.00017    0.00610
 47 Cu   -0.00042   -0.00211   -0.00696
 48 H    -0.01202    0.01130    0.00170
 49 H    -0.01287   -0.00452   -0.03865
 50 H     0.01855   -0.00573    0.04571
 51 H     0.04156   -0.00333   -0.00735
 52 H    -0.35978   -0.03438   -0.21129
 53 H     0.00563   -0.00008    0.00318
 54 H    -0.01949    0.00514    0.01021
 55 H    -0.00534    0.00049    0.04857
 56 H     0.01378   -0.00466    0.07646
 57 H     0.00116    0.00047    0.00117
 58 H    -0.00672   -0.00392   -0.00455
 59 H     0.00759    0.00019   -0.00058
 60 H    -0.00347   -0.01727   -0.01251
 61 H    -0.01164   -0.01095    0.00252
 62 H    -0.00261   -0.00951   -0.00175
 63 H    -0.00038   -0.01759    0.01120
 64 H    -0.00217   -0.00759    0.01414
 65 O     0.02629   -0.01492    0.04549
 66 O     0.01718   -0.02292    0.00748
 67 O    -0.00488   -0.00517    0.01143
 68 O    -0.00431    0.01829   -0.03075
 69 O    -0.00656    0.00033    0.00110
 70 O    -0.00266   -0.00149    0.00512
 71 O     0.00037    0.00871   -0.00832
 72 O     0.00335   -0.01412    0.00236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202252    1.499160   14.212764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475255    3.712549   14.179888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747247    1.498260   14.212277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036808    3.714713   14.209448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376719    4.462351   16.282357    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085099    2.222343   16.295682    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812173    4.477230   16.361677    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512295    2.276938   16.388542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753877    5.927020   14.214261    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039947    8.165125   14.187590    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322702    5.935230   14.196361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607058    8.164073   14.189912    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685699   16.284242    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343019    8.906050   16.286312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062676    6.696693   16.281075    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324611    1.488052   14.190743    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628769    3.713459   14.205174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.250041    4.453657   16.346691    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625299    2.227061   16.280418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186790    5.926613   14.209313    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467497    8.161861   14.182665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764543    8.922306   16.267081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484079    6.717531   16.280421    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206072    8.930033   16.269684    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309376    1.220103   20.045712    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101108    2.078944   19.082621    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864034    2.067984   20.848986    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898405    4.290719   19.981244    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738673    3.682176   17.375416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627869    3.572960   20.091159    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963506    4.680508   19.034428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508829    1.269361   20.727802    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230978    3.436761   20.209402    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433007    5.909074   20.796272    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726096    6.660776   20.965221    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787131    8.689971   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986669    8.791300   19.013745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597346    7.820916   20.451395    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968437    8.462584   18.972457    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689555    5.621044   20.437258    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611507    7.215868   20.559193    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488993    2.102690   19.990050    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866363    4.261738   19.732282    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097736    8.680090   19.927935    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891132    2.135840   21.049669    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034052    6.786208   21.070668    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808651    8.702371   19.980245    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094262    4.471421   19.991021    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156538    6.426044   20.830789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:09  -5.74   +inf  -266.309612    2             
iter:   2  12:27:15  -5.37  -3.67  -266.309119    2             
iter:   3  12:28:20  -6.24  -3.80  -266.308279    2             
iter:   4  12:29:26  -7.15  -4.61  -266.308252    2             
iter:   5  12:30:31  -8.07  -4.96  -266.308245    2             

Converged after 5 iterations.

Dipole moment: (27.182410, 26.201069, -1.105895) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.870148
Potential:     +456.764659
External:        +0.000000
XC:            -124.823201
Entropy (-ST):   -0.542396
Local:          +10.891644
--------------------------
Free energy:   -266.579443
Extrapolated:  -266.308245

Fermi level: -3.23416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50688    0.23465
  0   295     -3.39792    0.20930
  0   296     -3.36983    0.19880
  0   297     -3.24961    0.13463

  1   294     -3.63940    0.24573
  1   295     -3.51006    0.23510
  1   296     -3.46538    0.22747
  1   297     -3.34243    0.18675



Forces in eV/Ang:
  0 Cu    0.01132    0.00440    0.04303
  1 Cu   -0.00222   -0.00986    0.04279
  2 Cu   -0.01254    0.00412    0.04168
  3 Cu   -0.00324   -0.00542    0.04559
  4 Cu    0.05330   -0.01616   -0.03675
  5 Cu    0.01550    0.01929   -0.02365
  6 Cu    0.01747    0.04903    0.02394
  7 Cu   -0.01247    0.01575   -0.00324
  8 Cu   -0.00129    0.00423   -0.01049
  9 Cu    0.00798    0.00466   -0.00388
 10 Cu    0.00883    0.00334   -0.01196
 11 Cu    0.00161    0.00419    0.00913
 12 Cu    0.01475    0.00970   -0.00068
 13 Cu    0.01965   -0.00389   -0.01204
 14 Cu    0.01872   -0.00456    0.01985
 15 Cu   -0.01933   -0.11936   -0.09824
 16 Cu    0.00151    0.01242    0.03075
 17 Cu   -0.00441    0.00839    0.03289
 18 Cu   -0.00030    0.00477    0.05111
 19 Cu    0.00851    0.00822    0.03891
 20 Cu    0.01515   -0.00508   -0.02637
 21 Cu    0.00291   -0.00011   -0.00745
 22 Cu    0.01656    0.00432    0.00492
 23 Cu    0.00352    0.00204    0.00697
 24 Cu    0.00568    0.00620   -0.00270
 25 Cu    0.00426    0.00666   -0.00697
 26 Cu    0.00094    0.00387   -0.00435
 27 Cu    0.01323    0.00298    0.00355
 28 Cu    0.00814    0.00519   -0.00098
 29 Cu    0.00614    0.00279    0.00441
 30 Cu    0.00190   -0.00719    0.05411
 31 Cu    0.00613   -0.00956    0.03933
 32 Cu    0.04677    0.01383    0.01426
 33 Cu   -0.00782   -0.01666   -0.04542
 34 Cu    0.00580    0.00642   -0.00385
 35 Cu    0.00844    0.00351   -0.00085
 36 Cu    0.02374   -0.01698    0.00643
 37 Cu   -0.00323    0.00378   -0.00370
 38 Cu   -0.00145    0.00495    0.05709
 39 Cu   -0.00377   -0.00388    0.04706
 40 Cu    0.00377   -0.02214   -0.01254
 41 Cu    0.02452   -0.02899   -0.01150
 42 Cu    0.02014    0.04514   -0.03523
 43 Cu    0.00493    0.00177    0.00261
 44 Cu    0.00324    0.01001   -0.00326
 45 Cu    0.01509   -0.00027   -0.00371
 46 Cu    0.01000    0.00077    0.00906
 47 Cu   -0.00161   -0.00114   -0.00420
 48 H    -0.00989    0.00811    0.00209
 49 H    -0.00815   -0.00420   -0.02733
 50 H     0.01736   -0.00589    0.04555
 51 H     0.03860   -0.00327   -0.00666
 52 H    -0.36035   -0.03530   -0.21149
 53 H     0.00611    0.00041    0.00320
 54 H    -0.01962    0.00552    0.00819
 55 H    -0.00552   -0.00038    0.04777
 56 H     0.01339   -0.00398    0.07538
 57 H     0.00108    0.00074    0.00131
 58 H    -0.00672   -0.00391   -0.00446
 59 H     0.00658    0.00019   -0.00037
 60 H    -0.00375   -0.01726   -0.01027
 61 H    -0.01160   -0.01093    0.00270
 62 H    -0.00239   -0.00903   -0.00015
 63 H    -0.00053   -0.01755    0.01116
 64 H    -0.00185   -0.00822    0.01436
 65 O     0.01811   -0.01135    0.03091
 66 O     0.01968   -0.02422    0.00812
 67 O    -0.00515   -0.00591    0.00881
 68 O    -0.00280    0.01872   -0.02927
 69 O    -0.00599    0.00036    0.00100
 70 O    -0.00135   -0.00097    0.00282
 71 O     0.00102    0.00696   -0.00588
 72 O     0.00293   -0.01323    0.00252

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202240    1.499175   14.212732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475258    3.712563   14.179899    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747267    1.498267   14.212233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036796    3.714728   14.209465    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376697    4.462384   16.282362    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085097    2.222365   16.295696    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812125    4.477168   16.361769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512209    2.276548   16.388229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753873    5.927014   14.214294    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039951    8.165140   14.187584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322698    5.935252   14.196344    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607053    8.164090   14.189899    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685723   16.284257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343015    8.906083   16.286312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062656    6.696691   16.281093    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324601    1.488079   14.190749    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628754    3.713466   14.205153    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249992    4.453629   16.346602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625273    2.227084   16.280406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186793    5.926633   14.209298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467499    8.161892   14.182658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764571    8.922289   16.267070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484075    6.717502   16.280454    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206046    8.930026   16.269674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309312    1.220155   20.045734    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101113    2.078940   19.082452    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864063    2.068018   20.849131    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898505    4.290678   19.981146    ( 0.0000,  0.0000,  0.0000)
  52 H      2.738885    3.682061   17.375412    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627891    3.572949   20.091162    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963422    4.680527   19.034455    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508785    1.269403   20.727984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230998    3.436696   20.209604    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433011    5.909067   20.796280    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726083    6.660755   20.965209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787172    8.689980   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986664    8.791220   19.013697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597327    7.820909   20.451389    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968433    8.462571   18.972448    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689558    5.621006   20.437239    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611491    7.215847   20.559233    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489050    2.102648   19.990190    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866386    4.261595   19.732196    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097725    8.680088   19.927974    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891084    2.135953   21.049564    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034034    6.786201   21.070674    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808655    8.702383   19.980262    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094280    4.471435   19.990980    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156522    6.425990   20.830799    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:15  -6.17   +inf  -266.308699    2             
iter:   2  12:33:21  -5.97  -3.96  -266.308540    2             
iter:   3  12:34:26  -6.83  -4.07  -266.308328    2             
iter:   4  12:35:32  -7.47  -4.94  -266.308319    2             

Converged after 4 iterations.

Dipole moment: (27.185441, 26.202109, -1.106288) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.955683
Potential:     +456.840138
External:        +0.000000
XC:            -124.813009
Entropy (-ST):   -0.542387
Local:          +10.891429
--------------------------
Free energy:   -266.579513
Extrapolated:  -266.308319

Fermi level: -3.23420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50695    0.23466
  0   295     -3.39797    0.20931
  0   296     -3.36982    0.19879
  0   297     -3.24966    0.13464

  1   294     -3.63941    0.24573
  1   295     -3.51012    0.23511
  1   296     -3.46542    0.22747
  1   297     -3.34248    0.18676



Forces in eV/Ang:
  0 Cu    0.01146    0.00457    0.04339
  1 Cu   -0.00209   -0.00991    0.04317
  2 Cu   -0.01273    0.00434    0.04209
  3 Cu   -0.00326   -0.00543    0.04588
  4 Cu    0.05329   -0.01624   -0.03579
  5 Cu    0.01555    0.01945   -0.02281
  6 Cu    0.01741    0.04876    0.02423
  7 Cu   -0.01225    0.01569   -0.00267
  8 Cu   -0.00050    0.00418   -0.00990
  9 Cu    0.00799    0.00493   -0.00276
 10 Cu    0.00817    0.00321   -0.01125
 11 Cu    0.00108    0.00465    0.00987
 12 Cu    0.01420    0.01022    0.00151
 13 Cu    0.01919   -0.00315   -0.01025
 14 Cu    0.02059   -0.00272    0.01924
 15 Cu   -0.01833   -0.11583   -0.09622
 16 Cu    0.00149    0.01227    0.03113
 17 Cu   -0.00445    0.00848    0.03340
 18 Cu   -0.00023    0.00465    0.05139
 19 Cu    0.00857    0.00826    0.03939
 20 Cu    0.01522   -0.00488   -0.02562
 21 Cu    0.00291   -0.00007   -0.00656
 22 Cu    0.01663    0.00443    0.00574
 23 Cu    0.00314    0.00198    0.00849
 24 Cu    0.00514    0.00554   -0.00210
 25 Cu    0.00432    0.00651   -0.00573
 26 Cu    0.00128    0.00312   -0.00382
 27 Cu    0.01351    0.00193    0.00498
 28 Cu    0.00802    0.00445    0.00078
 29 Cu    0.00546    0.00157    0.00616
 30 Cu    0.00193   -0.00699    0.05462
 31 Cu    0.00601   -0.00966    0.03973
 32 Cu    0.04651    0.01378    0.01475
 33 Cu   -0.00778   -0.01665   -0.04447
 34 Cu    0.00560    0.00626   -0.00406
 35 Cu    0.00903    0.00419   -0.00007
 36 Cu    0.02351   -0.01579    0.00661
 37 Cu   -0.00327    0.00410   -0.00231
 38 Cu   -0.00149    0.00482    0.05738
 39 Cu   -0.00379   -0.00390    0.04739
 40 Cu    0.00350   -0.02209   -0.01171
 41 Cu    0.02473   -0.02890   -0.01059
 42 Cu    0.02008    0.04506   -0.03398
 43 Cu    0.00528    0.00152    0.00417
 44 Cu    0.00342    0.00963   -0.00160
 45 Cu    0.01430   -0.00135   -0.00260
 46 Cu    0.01040    0.00062    0.00997
 47 Cu   -0.00081   -0.00209   -0.00305
 48 H    -0.00734    0.00442    0.00307
 49 H    -0.00305   -0.00388   -0.01576
 50 H     0.01600   -0.00581    0.04592
 51 H     0.03654   -0.00324   -0.00653
 52 H    -0.36065   -0.03680   -0.21208
 53 H     0.00683    0.00147    0.00318
 54 H    -0.02014    0.00621    0.00634
 55 H    -0.00596   -0.00113    0.04740
 56 H     0.01276   -0.00267    0.07420
 57 H     0.00092    0.00097    0.00132
 58 H    -0.00665   -0.00406   -0.00450
 59 H     0.00541    0.00010   -0.00017
 60 H    -0.00412   -0.01771   -0.00813
 61 H    -0.01138   -0.01064    0.00263
 62 H    -0.00206   -0.00864    0.00197
 63 H    -0.00076   -0.01794    0.01076
 64 H    -0.00164   -0.00896    0.01451
 65 O     0.01385   -0.00949    0.02315
 66 O     0.02000   -0.02277    0.00637
 67 O    -0.00523   -0.00681    0.00720
 68 O    -0.00217    0.01889   -0.02617
 69 O    -0.00623   -0.00042    0.00095
 70 O    -0.00068   -0.00181    0.00111
 71 O    -0.00051    0.00637   -0.00450
 72 O     0.00262   -0.01263    0.00251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202226    1.499193   14.212695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475263    3.712579   14.179914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747291    1.498276   14.212181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036780    3.714746   14.209486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376670    4.462424   16.282371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085095    2.222392   16.295716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812069    4.477095   16.361880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.512106    2.276084   16.387856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753868    5.927006   14.214335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039955    8.165157   14.187577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322694    5.935278   14.196324    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607046    8.164109   14.189884    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685753   16.284276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343011    8.906123   16.286315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062631    6.696686   16.281117    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324588    1.488111   14.190758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628735    3.713474   14.205128    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249932    4.453596   16.346496    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625240    2.227112   16.280394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186796    5.926658   14.209282    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467502    8.161930   14.182651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764603    8.922268   16.267058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484069    6.717466   16.280496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.206016    8.930017   16.269665    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309241    1.220209   20.045762    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101130    2.078936   19.082272    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864096    2.068058   20.849306    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898620    4.290628   19.981027    ( 0.0000,  0.0000,  0.0000)
  52 H      2.739142    3.681920   17.375407    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627920    3.572938   20.091165    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963319    4.680551   19.034483    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508731    1.269452   20.728202    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231021    3.436621   20.209845    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433016    5.909059   20.796289    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726067    6.660729   20.965196    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787218    8.689990   20.037502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986657    8.791122   19.013644    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597305    7.820902   20.451382    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968428    8.462557   18.972441    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689562    5.620960   20.437215    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611472    7.215821   20.559282    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489106    2.102602   19.990338    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866415    4.261424   19.732090    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097712    8.680084   19.928016    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891029    2.136090   21.049444    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034011    6.786191   21.070682    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808662    8.702397   19.980278    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094301    4.471450   19.990935    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156501    6.425925   20.830811    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:11  -6.16   +inf  -266.308768    2             
iter:   2  12:40:16  -5.92  -3.94  -266.308653    2             
iter:   3  12:41:22  -6.80  -4.06  -266.308394    2             
iter:   4  12:42:27  -7.82  -4.93  -266.308389    2             

Converged after 4 iterations.

Dipole moment: (27.188750, 26.203886, -1.105661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.888097
Potential:     +456.777166
External:        +0.000000
XC:            -124.817805
Entropy (-ST):   -0.542391
Local:          +10.891542
--------------------------
Free energy:   -266.579584
Extrapolated:  -266.308389

Fermi level: -3.23394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50667    0.23465
  0   295     -3.39774    0.20932
  0   296     -3.36958    0.19879
  0   297     -3.24944    0.13467

  1   294     -3.63913    0.24573
  1   295     -3.50987    0.23511
  1   296     -3.46515    0.22747
  1   297     -3.34219    0.18674



Forces in eV/Ang:
  0 Cu    0.01127    0.00474    0.04320
  1 Cu   -0.00229   -0.00982    0.04271
  2 Cu   -0.01252    0.00451    0.04188
  3 Cu   -0.00326   -0.00535    0.04555
  4 Cu    0.05324   -0.01608   -0.03706
  5 Cu    0.01550    0.01931   -0.02410
  6 Cu    0.01738    0.04884    0.02358
  7 Cu   -0.01237    0.01569   -0.00357
  8 Cu   -0.00132    0.00395   -0.01021
  9 Cu    0.00787    0.00472   -0.00363
 10 Cu    0.00878    0.00306   -0.01170
 11 Cu    0.00156    0.00430    0.00915
 12 Cu    0.01470    0.00938    0.00019
 13 Cu    0.01910   -0.00386   -0.01106
 14 Cu    0.01975   -0.00385    0.01854
 15 Cu   -0.01800   -0.11095   -0.09347
 16 Cu    0.00148    0.01206    0.03083
 17 Cu   -0.00429    0.00837    0.03324
 18 Cu   -0.00042    0.00445    0.05121
 19 Cu    0.00840    0.00816    0.03929
 20 Cu    0.01515   -0.00493   -0.02643
 21 Cu    0.00268   -0.00008   -0.00739
 22 Cu    0.01671    0.00440    0.00474
 23 Cu    0.00338    0.00222    0.00702
 24 Cu    0.00565    0.00575   -0.00261
 25 Cu    0.00430    0.00661   -0.00644
 26 Cu    0.00094    0.00351   -0.00414
 27 Cu    0.01325    0.00244    0.00383
 28 Cu    0.00815    0.00471   -0.00036
 29 Cu    0.00614    0.00237    0.00485
 30 Cu    0.00192   -0.00685    0.05425
 31 Cu    0.00622   -0.00956    0.03919
 32 Cu    0.04668    0.01384    0.01402
 33 Cu   -0.00770   -0.01662   -0.04580
 34 Cu    0.00577    0.00601   -0.00402
 35 Cu    0.00872    0.00380   -0.00038
 36 Cu    0.02478   -0.01738    0.00740
 37 Cu   -0.00319    0.00361   -0.00285
 38 Cu   -0.00130    0.00462    0.05714
 39 Cu   -0.00377   -0.00397    0.04743
 40 Cu    0.00381   -0.02202   -0.01254
 41 Cu    0.02449   -0.02897   -0.01135
 42 Cu    0.02022    0.04517   -0.03517
 43 Cu    0.00502    0.00170    0.00315
 44 Cu    0.00326    0.00946   -0.00271
 45 Cu    0.01486   -0.00095   -0.00328
 46 Cu    0.00997    0.00061    0.00936
 47 Cu   -0.00158   -0.00178   -0.00370
 48 H    -0.00494    0.00077    0.00360
 49 H     0.00239   -0.00343   -0.00295
 50 H     0.01462   -0.00584    0.04585
 51 H     0.03308   -0.00325   -0.00598
 52 H    -0.36132   -0.03842   -0.21287
 53 H     0.00732    0.00208    0.00312
 54 H    -0.02057    0.00673    0.00398
 55 H    -0.00620   -0.00206    0.04659
 56 H     0.01239   -0.00181    0.07290
 57 H     0.00072    0.00128    0.00146
 58 H    -0.00660   -0.00414   -0.00444
 59 H     0.00426    0.00007    0.00004
 60 H    -0.00440   -0.01791   -0.00565
 61 H    -0.01135   -0.01060    0.00276
 62 H    -0.00181   -0.00815    0.00383
 63 H    -0.00085   -0.01798    0.01057
 64 H    -0.00130   -0.00975    0.01474
 65 O     0.00525   -0.00532    0.00863
 66 O     0.02226   -0.02325    0.00779
 67 O    -0.00549   -0.00815    0.00456
 68 O    -0.00042    0.01943   -0.02395
 69 O    -0.00601   -0.00075    0.00098
 70 O     0.00089   -0.00173   -0.00105
 71 O    -0.00069    0.00455   -0.00192
 72 O     0.00214   -0.01189    0.00262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202209    1.499213   14.212651    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475268    3.712599   14.179931    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747319    1.498285   14.212119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036763    3.714766   14.209510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376639    4.462469   16.282382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085092    2.222424   16.295740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.812003    4.477010   16.362007    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.511986    2.275552   16.387426    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753862    5.926997   14.214382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039961    8.165178   14.187570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322689    5.935308   14.196302    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607037    8.164132   14.189866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685787   16.284299    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.343005    8.906170   16.286318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062603    6.696682   16.281145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324573    1.488148   14.190768    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628714    3.713485   14.205099    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249864    4.453556   16.346373    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625202    2.227145   16.280381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186801    5.926687   14.209262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467505    8.161974   14.182643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764642    8.922243   16.267045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484062    6.717424   16.280545    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205979    8.930007   16.269653    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309164    1.220262   20.045797    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101164    2.078933   19.082095    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864131    2.068106   20.849511    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898748    4.290570   19.980888    ( 0.0000,  0.0000,  0.0000)
  52 H      2.739444    3.681750   17.375399    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627955    3.572928   20.091169    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963198    4.680581   19.034510    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508667    1.269507   20.728456    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231046    3.436536   20.210122    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433021    5.909051   20.796300    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726050    6.660698   20.965180    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787269    8.690003   20.037504    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986648    8.791006   19.013588    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597279    7.820894   20.451374    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968424    8.462541   18.972439    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689566    5.620905   20.437186    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611451    7.215788   20.559339    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489154    2.102557   19.990478    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866454    4.261224   19.731965    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097696    8.680076   19.928059    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890969    2.136252   21.049309    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033984    6.786178   21.070691    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808674    8.702413   19.980292    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094323    4.471465   19.990888    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156476    6.425850   20.830826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:05  -6.37   +inf  -266.308654    2             
iter:   2  12:46:10  -6.38  -4.12  -266.308558    2             
iter:   3  12:47:16  -7.19  -4.27  -266.308477    2             
iter:   4  12:48:21  -7.97  -4.85  -266.308468    2             

Converged after 4 iterations.

Dipole moment: (27.192785, 26.205377, -1.105862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.027677
Potential:     +456.901523
External:        +0.000000
XC:            -124.802911
Entropy (-ST):   -0.542372
Local:          +10.891784
--------------------------
Free energy:   -266.579654
Extrapolated:  -266.308468

Fermi level: -3.23392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50665    0.23466
  0   295     -3.39773    0.20932
  0   296     -3.36952    0.19878
  0   297     -3.24944    0.13468

  1   294     -3.63908    0.24573
  1   295     -3.50986    0.23511
  1   296     -3.46512    0.22747
  1   297     -3.34217    0.18674



Forces in eV/Ang:
  0 Cu    0.01146    0.00479    0.04324
  1 Cu   -0.00210   -0.01010    0.04302
  2 Cu   -0.01272    0.00446    0.04191
  3 Cu   -0.00324   -0.00561    0.04580
  4 Cu    0.05317   -0.01632   -0.03573
  5 Cu    0.01558    0.01953   -0.02296
  6 Cu    0.01734    0.04865    0.02428
  7 Cu   -0.01229    0.01570   -0.00294
  8 Cu   -0.00046    0.00371   -0.01014
  9 Cu    0.00789    0.00480   -0.00318
 10 Cu    0.00807    0.00277   -0.01140
 11 Cu    0.00107    0.00478    0.00975
 12 Cu    0.01412    0.01037    0.00123
 13 Cu    0.01845   -0.00335   -0.01037
 14 Cu    0.02120   -0.00212    0.01772
 15 Cu   -0.01690   -0.10710   -0.09185
 16 Cu    0.00148    0.01209    0.03095
 17 Cu   -0.00446    0.00861    0.03324
 18 Cu   -0.00023    0.00448    0.05124
 19 Cu    0.00858    0.00839    0.03922
 20 Cu    0.01520   -0.00472   -0.02572
 21 Cu    0.00279   -0.00012   -0.00627
 22 Cu    0.01672    0.00442    0.00583
 23 Cu    0.00309    0.00231    0.00855
 24 Cu    0.00491    0.00520   -0.00186
 25 Cu    0.00429    0.00637   -0.00511
 26 Cu    0.00148    0.00288   -0.00360
 27 Cu    0.01340    0.00161    0.00473
 28 Cu    0.00787    0.00355    0.00082
 29 Cu    0.00551    0.00140    0.00605
 30 Cu    0.00193   -0.00679    0.05443
 31 Cu    0.00601   -0.00982    0.03954
 32 Cu    0.04652    0.01388    0.01462
 33 Cu   -0.00763   -0.01672   -0.04444
 34 Cu    0.00556    0.00594   -0.00439
 35 Cu    0.00921    0.00447    0.00013
 36 Cu    0.02502   -0.01625    0.00731
 37 Cu   -0.00325    0.00380   -0.00253
 38 Cu   -0.00150    0.00469    0.05724
 39 Cu   -0.00379   -0.00373    0.04721
 40 Cu    0.00359   -0.02186   -0.01155
 41 Cu    0.02466   -0.02873   -0.01024
 42 Cu    0.02013    0.04498   -0.03364
 43 Cu    0.00532    0.00160    0.00460
 44 Cu    0.00346    0.00919   -0.00105
 45 Cu    0.01401   -0.00248   -0.00275
 46 Cu    0.01041    0.00099    0.00972
 47 Cu   -0.00057   -0.00328   -0.00325
 48 H    -0.00223   -0.00335    0.00427
 49 H     0.00723   -0.00298    0.00874
 50 H     0.01300   -0.00582    0.04580
 51 H     0.03074   -0.00310   -0.00570
 52 H    -0.36193   -0.04004   -0.21354
 53 H     0.00797    0.00309    0.00314
 54 H    -0.02095    0.00737    0.00217
 55 H    -0.00637   -0.00274    0.04581
 56 H     0.01158    0.00024    0.07081
 57 H     0.00061    0.00144    0.00149
 58 H    -0.00652   -0.00430   -0.00445
 59 H     0.00280   -0.00009    0.00023
 60 H    -0.00466   -0.01821   -0.00344
 61 H    -0.01097   -0.01015    0.00258
 62 H    -0.00146   -0.00773    0.00600
 63 H    -0.00127   -0.01848    0.01003
 64 H    -0.00118   -0.01047    0.01477
 65 O    -0.00280   -0.00158   -0.00467
 66 O     0.02560   -0.02241    0.00665
 67 O    -0.00548   -0.00881    0.00273
 68 O     0.00145    0.01928   -0.02047
 69 O    -0.00617   -0.00173    0.00100
 70 O     0.00240   -0.00225   -0.00358
 71 O    -0.00179    0.00351    0.00076
 72 O     0.00163   -0.01087    0.00251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202188    1.499239   14.212595    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475274    3.712623   14.179953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747355    1.498296   14.212042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036740    3.714793   14.209542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376598    4.462528   16.282396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085086    2.222464   16.295772    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811922    4.476904   16.362168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.511837    2.274890   16.386887    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753854    5.926986   14.214443    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039968    8.165203   14.187561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322683    5.935347   14.196275    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607027    8.164161   14.189844    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637572    6.685829   16.284328    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342998    8.906227   16.286323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062567    6.696674   16.281182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324553    1.488196   14.190780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628687    3.713498   14.205063    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249779    4.453505   16.346217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625154    2.227186   16.280365    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186806    5.926724   14.209240    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467509    8.162028   14.182635    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764690    8.922209   16.267029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484053    6.717371   16.280608    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205934    8.929991   16.269640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309076    1.220316   20.045843    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101228    2.078930   19.081916    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864170    2.068167   20.849772    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898900    4.290496   19.980713    ( 0.0000,  0.0000,  0.0000)
  52 H      2.739830    3.681527   17.375386    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628002    3.572918   20.091173    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963042    4.680621   19.034536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508584    1.269574   20.728776    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231076    3.436434   20.210469    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433026    5.909041   20.796314    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726027    6.660658   20.965160    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787329    8.690018   20.037506    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986636    8.790858   19.013526    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597247    7.820885   20.451363    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968419    8.462523   18.972444    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689570    5.620834   20.437148    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611425    7.215743   20.559413    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489187    2.102513   19.990610    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866512    4.260970   19.731804    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097676    8.680063   19.928105    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890897    2.136458   21.049147    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033950    6.786159   21.070702    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808694    8.702431   19.980301    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094348    4.471479   19.990836    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156442    6.425759   20.830845    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:08  -6.13   +inf  -266.308871    3             
iter:   2  12:52:13  -5.97  -3.95  -266.308773    2             
iter:   3  12:53:19  -6.81  -4.09  -266.308541    2             
iter:   4  12:54:24  -7.75  -4.77  -266.308538    2             

Converged after 4 iterations.

Dipole moment: (27.197394, 26.208216, -1.105013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.873766
Potential:     +456.760246
External:        +0.000000
XC:            -124.816168
Entropy (-ST):   -0.542384
Local:          +10.892342
--------------------------
Free energy:   -266.579729
Extrapolated:  -266.308538

Fermi level: -3.23355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50628    0.23465
  0   295     -3.39741    0.20934
  0   296     -3.36917    0.19878
  0   297     -3.24912    0.13471

  1   294     -3.63868    0.24572
  1   295     -3.50953    0.23512
  1   296     -3.46474    0.22746
  1   297     -3.34176    0.18672



Forces in eV/Ang:
  0 Cu    0.01121    0.00467    0.04300
  1 Cu   -0.00233   -0.00965    0.04246
  2 Cu   -0.01248    0.00440    0.04160
  3 Cu   -0.00326   -0.00517    0.04516
  4 Cu    0.05331   -0.01579   -0.03760
  5 Cu    0.01548    0.01924   -0.02491
  6 Cu    0.01728    0.04897    0.02316
  7 Cu   -0.01217    0.01557   -0.00416
  8 Cu   -0.00171    0.00370   -0.01015
  9 Cu    0.00763    0.00453   -0.00410
 10 Cu    0.00897    0.00279   -0.01174
 11 Cu    0.00179    0.00427    0.00886
 12 Cu    0.01487    0.00867    0.00035
 13 Cu    0.01873   -0.00410   -0.01057
 14 Cu    0.02073   -0.00376    0.01662
 15 Cu   -0.01642   -0.10024   -0.08775
 16 Cu    0.00144    0.01208    0.03056
 17 Cu   -0.00423    0.00823    0.03307
 18 Cu   -0.00047    0.00452    0.05098
 19 Cu    0.00832    0.00797    0.03915
 20 Cu    0.01514   -0.00496   -0.02692
 21 Cu    0.00260    0.00002   -0.00774
 22 Cu    0.01670    0.00457    0.00419
 23 Cu    0.00341    0.00236    0.00654
 24 Cu    0.00587    0.00547   -0.00281
 25 Cu    0.00440    0.00643   -0.00628
 26 Cu    0.00077    0.00334   -0.00421
 27 Cu    0.01305    0.00199    0.00356
 28 Cu    0.00822    0.00447   -0.00007
 29 Cu    0.00650    0.00209    0.00472
 30 Cu    0.00194   -0.00690    0.05409
 31 Cu    0.00626   -0.00943    0.03888
 32 Cu    0.04650    0.01383    0.01360
 33 Cu   -0.00776   -0.01640   -0.04640
 34 Cu    0.00585    0.00566   -0.00432
 35 Cu    0.00888    0.00391   -0.00005
 36 Cu    0.02614   -0.01853    0.00835
 37 Cu   -0.00340    0.00317   -0.00257
 38 Cu   -0.00122    0.00468    0.05685
 39 Cu   -0.00375   -0.00412    0.04727
 40 Cu    0.00376   -0.02209   -0.01309
 41 Cu    0.02456   -0.02920   -0.01169
 42 Cu    0.02033    0.04529   -0.03564
 43 Cu    0.00486    0.00153    0.00325
 44 Cu    0.00320    0.00890   -0.00252
 45 Cu    0.01487   -0.00154   -0.00325
 46 Cu    0.00976    0.00079    0.00895
 47 Cu   -0.00192   -0.00236   -0.00368
 48 H    -0.00013   -0.00652    0.00471
 49 H     0.01195   -0.00250    0.01993
 50 H     0.01161   -0.00583    0.04557
 51 H     0.02672   -0.00315   -0.00519
 52 H    -0.36284   -0.04245   -0.21464
 53 H     0.00826    0.00336    0.00308
 54 H    -0.02150    0.00782    0.00002
 55 H    -0.00648   -0.00346    0.04492
 56 H     0.01131    0.00098    0.06920
 57 H     0.00034    0.00172    0.00166
 58 H    -0.00646   -0.00446   -0.00437
 59 H     0.00182   -0.00012    0.00044
 60 H    -0.00480   -0.01838   -0.00117
 61 H    -0.01101   -0.01023    0.00279
 62 H    -0.00132   -0.00732    0.00730
 63 H    -0.00124   -0.01831    0.00986
 64 H    -0.00085   -0.01134    0.01501
 65 O    -0.01027    0.00250   -0.01759
 66 O     0.02689   -0.02265    0.00858
 67 O    -0.00581   -0.01020    0.00002
 68 O     0.00274    0.01954   -0.01701
 69 O    -0.00593   -0.00196    0.00089
 70 O     0.00367   -0.00236   -0.00541
 71 O    -0.00209    0.00178    0.00293
 72 O     0.00118   -0.01028    0.00269

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202160    1.499270   14.212526    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475281    3.712654   14.179980    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747401    1.498310   14.211944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036712    3.714827   14.209580    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376547    4.462600   16.282415    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085077    2.222515   16.295815    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811820    4.476769   16.362366    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.511652    2.274080   16.386222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753844    5.926973   14.214518    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039977    8.165234   14.187549    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322675    5.935395   14.196240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.607013    8.164196   14.189816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637571    6.685882   16.284364    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342990    8.906300   16.286331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062522    6.696666   16.281228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324529    1.488254   14.190796    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628652    3.713516   14.205019    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249675    4.453438   16.346024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625093    2.227237   16.280345    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186812    5.926770   14.209210    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467513    8.162096   14.182624    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764750    8.922165   16.267010    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484041    6.717304   16.280688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205875    8.929970   16.269624    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308978    1.220364   20.045905    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101334    2.078928   19.081753    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864212    2.068243   20.850100    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899076    4.290403   19.980492    ( 0.0000,  0.0000,  0.0000)
  52 H      2.740320    3.681234   17.375368    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628064    3.572909   20.091178    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962842    4.680674   19.034559    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508479    1.269655   20.729176    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231112    3.436311   20.210898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433032    5.909030   20.796333    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725999    6.660607   20.965134    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787399    8.690036   20.037510    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986620    8.790670   19.013460    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597208    7.820874   20.451350    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968415    8.462504   18.972460    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689574    5.620744   20.437097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611393    7.215682   20.559507    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489192    2.102476   19.990712    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866594    4.260651   19.731600    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097649    8.680039   19.928152    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890814    2.136720   21.048959    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033907    6.786133   21.070716    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808726    8.702452   19.980302    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094377    4.471489   19.990783    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156396    6.425647   20.830869    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:57:03  -5.97   +inf  -266.309074    3             
iter:   2  12:58:08  -5.98  -3.93  -266.308860    2             
iter:   3  12:59:13  -6.79  -4.08  -266.308653    2             
iter:   4  13:00:19  -7.55  -4.65  -266.308634    2             

Converged after 4 iterations.

Dipole moment: (27.203738, 26.210907, -1.105220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.126962
Potential:     +456.987612
External:        +0.000000
XC:            -124.791121
Entropy (-ST):   -0.542350
Local:          +10.893012
--------------------------
Free energy:   -266.579809
Extrapolated:  -266.308634

Fermi level: -3.23343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50617    0.23466
  0   295     -3.39731    0.20934
  0   296     -3.36901    0.19877
  0   297     -3.24903    0.13473

  1   294     -3.63852    0.24572
  1   295     -3.50942    0.23512
  1   296     -3.46462    0.22746
  1   297     -3.34165    0.18673



Forces in eV/Ang:
  0 Cu    0.01150    0.00483    0.04306
  1 Cu   -0.00208   -0.01022    0.04286
  2 Cu   -0.01275    0.00449    0.04173
  3 Cu   -0.00324   -0.00571    0.04573
  4 Cu    0.05307   -0.01622   -0.03534
  5 Cu    0.01561    0.01960   -0.02292
  6 Cu    0.01724    0.04870    0.02454
  7 Cu   -0.01232    0.01569   -0.00304
  8 Cu   -0.00041    0.00314   -0.00989
  9 Cu    0.00768    0.00453   -0.00356
 10 Cu    0.00788    0.00218   -0.01110
 11 Cu    0.00128    0.00491    0.00968
 12 Cu    0.01401    0.01046    0.00119
 13 Cu    0.01735   -0.00363   -0.01013
 14 Cu    0.02288   -0.00092    0.01510
 15 Cu   -0.01448   -0.09390   -0.08498
 16 Cu    0.00149    0.01211    0.03081
 17 Cu   -0.00452    0.00870    0.03304
 18 Cu   -0.00019    0.00445    0.05116
 19 Cu    0.00867    0.00848    0.03900
 20 Cu    0.01521   -0.00471   -0.02567
 21 Cu    0.00270   -0.00016   -0.00565
 22 Cu    0.01677    0.00446    0.00614
 23 Cu    0.00309    0.00269    0.00871
 24 Cu    0.00463    0.00462   -0.00122
 25 Cu    0.00435    0.00600   -0.00402
 26 Cu    0.00171    0.00242   -0.00290
 27 Cu    0.01318    0.00106    0.00457
 28 Cu    0.00769    0.00222    0.00107
 29 Cu    0.00571    0.00109    0.00623
 30 Cu    0.00192   -0.00681    0.05408
 31 Cu    0.00599   -0.00991    0.03936
 32 Cu    0.04653    0.01401    0.01473
 33 Cu   -0.00752   -0.01657   -0.04421
 34 Cu    0.00553    0.00554   -0.00447
 35 Cu    0.00942    0.00486    0.00071
 36 Cu    0.02677   -0.01666    0.00817
 37 Cu   -0.00322    0.00314   -0.00291
 38 Cu   -0.00156    0.00468    0.05716
 39 Cu   -0.00381   -0.00362    0.04703
 40 Cu    0.00364   -0.02173   -0.01123
 41 Cu    0.02461   -0.02869   -0.00963
 42 Cu    0.02016    0.04491   -0.03297
 43 Cu    0.00523    0.00154    0.00543
 44 Cu    0.00349    0.00861    0.00010
 45 Cu    0.01355   -0.00393   -0.00279
 46 Cu    0.01040    0.00157    0.00954
 47 Cu   -0.00024   -0.00481   -0.00341
 48 H     0.00213   -0.01016    0.00511
 49 H     0.01517   -0.00208    0.02785
 50 H     0.00997   -0.00570    0.04545
 51 H     0.02484   -0.00308   -0.00540
 52 H    -0.36370   -0.04518   -0.21561
 53 H     0.00879    0.00419    0.00311
 54 H    -0.02202    0.00843   -0.00104
 55 H    -0.00645   -0.00366    0.04425
 56 H     0.01039    0.00359    0.06643
 57 H     0.00028    0.00168    0.00165
 58 H    -0.00642   -0.00474   -0.00442
 59 H     0.00043   -0.00034    0.00057
 60 H    -0.00487   -0.01885    0.00029
 61 H    -0.01048   -0.00960    0.00245
 62 H    -0.00103   -0.00706    0.00896
 63 H    -0.00176   -0.01896    0.00906
 64 H    -0.00100   -0.01200    0.01494
 65 O    -0.01728    0.00575   -0.02937
 66 O     0.02944   -0.02032    0.00645
 67 O    -0.00585   -0.01061   -0.00118
 68 O     0.00443    0.01839   -0.01116
 69 O    -0.00621   -0.00332    0.00108
 70 O     0.00485   -0.00349   -0.00762
 71 O    -0.00369    0.00100    0.00569
 72 O     0.00038   -0.00904    0.00271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202125    1.499308   14.212440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475289    3.712691   14.180013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747457    1.498326   14.211824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036677    3.714870   14.209628    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376482    4.462692   16.282440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085061    2.222579   16.295872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811699    4.476605   16.362607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.511428    2.273105   16.385410    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753832    5.926958   14.214614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039987    8.165271   14.187537    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322665    5.935454   14.196202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606996    8.164240   14.189784    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637569    6.685946   16.284411    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342978    8.906386   16.286342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062466    6.696653   16.281287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324498    1.488326   14.190815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628610    3.713539   14.204966    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249548    4.453355   16.345784    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625017    2.227299   16.280322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186819    5.926828   14.209177    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467519    8.162178   14.182616    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764824    8.922106   16.266986    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484026    6.717222   16.280787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205803    8.929939   16.269605    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308871    1.220400   20.045986    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101498    2.078929   19.081621    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864253    2.068340   20.850509    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899278    4.290287   19.980216    ( 0.0000,  0.0000,  0.0000)
  52 H      2.740935    3.680852   17.375340    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628145    3.572904   20.091184    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962589    4.680745   19.034575    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508346    1.269753   20.729670    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231151    3.436168   20.211418    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433039    5.909017   20.796356    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725964    6.660542   20.965103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787478    8.690059   20.037516    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986598    8.790432   19.013392    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597160    7.820863   20.451332    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968411    8.462482   18.972492    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689577    5.620629   20.437031    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611354    7.215601   20.559625    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489148    2.102453   19.990755    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866712    4.260257   19.731339    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097615    8.680004   19.928198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890719    2.137046   21.048749    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033853    6.786095   21.070734    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808774    8.702476   19.980289    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094406    4.471494   19.990732    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156335    6.425512   20.830898    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:57  -5.79   +inf  -266.309426    3             
iter:   2  13:04:03  -5.63  -3.78  -266.309207    2             
iter:   3  13:05:08  -6.48  -3.92  -266.308711    2             
iter:   4  13:06:14  -7.44  -4.60  -266.308707    2             

Converged after 4 iterations.

Dipole moment: (27.210669, 26.215924, -1.103882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.823696
Potential:     +456.711903
External:        +0.000000
XC:            -124.820000
Entropy (-ST):   -0.542369
Local:          +10.894272
--------------------------
Free energy:   -266.579892
Extrapolated:  -266.308707

Fermi level: -3.23287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50559    0.23465
  0   295     -3.39680    0.20936
  0   296     -3.36846    0.19877
  0   297     -3.24853    0.13477

  1   294     -3.63791    0.24572
  1   295     -3.50891    0.23512
  1   296     -3.46402    0.22746
  1   297     -3.34101    0.18669



Forces in eV/Ang:
  0 Cu    0.01112    0.00453    0.04261
  1 Cu   -0.00237   -0.00940    0.04209
  2 Cu   -0.01241    0.00427    0.04122
  3 Cu   -0.00327   -0.00495    0.04468
  4 Cu    0.05341   -0.01531   -0.03843
  5 Cu    0.01544    0.01918   -0.02610
  6 Cu    0.01714    0.04917    0.02250
  7 Cu   -0.01188    0.01546   -0.00509
  8 Cu   -0.00233    0.00332   -0.01016
  9 Cu    0.00727    0.00429   -0.00496
 10 Cu    0.00925    0.00239   -0.01187
 11 Cu    0.00220    0.00424    0.00833
 12 Cu    0.01524    0.00769    0.00031
 13 Cu    0.01815   -0.00450   -0.01009
 14 Cu    0.02207   -0.00346    0.01364
 15 Cu   -0.01403   -0.08414   -0.07908
 16 Cu    0.00139    0.01215    0.03019
 17 Cu   -0.00414    0.00799    0.03279
 18 Cu   -0.00052    0.00466    0.05059
 19 Cu    0.00821    0.00767    0.03890
 20 Cu    0.01512   -0.00506   -0.02772
 21 Cu    0.00248    0.00010   -0.00829
 22 Cu    0.01667    0.00474    0.00331
 23 Cu    0.00351    0.00262    0.00571
 24 Cu    0.00616    0.00500   -0.00309
 25 Cu    0.00450    0.00609   -0.00601
 26 Cu    0.00056    0.00307   -0.00425
 27 Cu    0.01274    0.00129    0.00304
 28 Cu    0.00829    0.00388    0.00015
 29 Cu    0.00712    0.00178    0.00437
 30 Cu    0.00197   -0.00701    0.05376
 31 Cu    0.00632   -0.00921    0.03841
 32 Cu    0.04625    0.01389    0.01295
 33 Cu   -0.00782   -0.01600   -0.04739
 34 Cu    0.00596    0.00514   -0.00477
 35 Cu    0.00908    0.00412    0.00037
 36 Cu    0.02826   -0.02010    0.00997
 37 Cu   -0.00362    0.00264   -0.00221
 38 Cu   -0.00112    0.00480    0.05638
 39 Cu   -0.00373   -0.00435    0.04693
 40 Cu    0.00372   -0.02218   -0.01389
 41 Cu    0.02464   -0.02953   -0.01216
 42 Cu    0.02049    0.04540   -0.03636
 43 Cu    0.00459    0.00128    0.00338
 44 Cu    0.00311    0.00802   -0.00231
 45 Cu    0.01485   -0.00246   -0.00332
 46 Cu    0.00942    0.00102    0.00831
 47 Cu   -0.00236   -0.00330   -0.00379
 48 H     0.00272   -0.01119    0.00490
 49 H     0.01662   -0.00163    0.03183
 50 H     0.00886   -0.00569    0.04465
 51 H     0.02071   -0.00318   -0.00509
 52 H    -0.36509   -0.04852   -0.21709
 53 H     0.00846    0.00355    0.00304
 54 H    -0.02254    0.00851   -0.00198
 55 H    -0.00598   -0.00362    0.04319
 56 H     0.01043    0.00415    0.06420
 57 H    -0.00005    0.00177    0.00187
 58 H    -0.00639   -0.00500   -0.00427
 59 H     0.00011   -0.00038    0.00073
 60 H    -0.00458   -0.01881    0.00145
 61 H    -0.01067   -0.00994    0.00281
 62 H    -0.00118   -0.00692    0.00868
 63 H    -0.00153   -0.01838    0.00896
 64 H    -0.00087   -0.01273    0.01506
 65 O    -0.02221    0.00934   -0.03780
 66 O     0.03044   -0.02079    0.00999
 67 O    -0.00615   -0.01161   -0.00324
 68 O     0.00539    0.01769   -0.00660
 69 O    -0.00586   -0.00313    0.00096
 70 O     0.00568   -0.00344   -0.00822
 71 O    -0.00341   -0.00042    0.00708
 72 O     0.00005   -0.00896    0.00302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202079    1.499354   14.212334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475298    3.712737   14.180053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747528    1.498344   14.211673    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036635    3.714923   14.209686    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376403    4.462801   16.282470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085040    2.222657   16.295946    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811552    4.476401   16.362896    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.511157    2.271952   16.384436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753816    5.926939   14.214728    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040002    8.165315   14.187521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322654    5.935527   14.196154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606974    8.164293   14.189744    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637565    6.686024   16.284466    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342963    8.906494   16.286357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062398    6.696637   16.281359    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324460    1.488414   14.190838    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628557    3.713568   14.204900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249398    4.453245   16.345492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624921    2.227374   16.280295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186827    5.926899   14.209134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467525    8.162278   14.182604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764917    8.922030   16.266957    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.484005    6.717120   16.280908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205711    8.929899   16.269582    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308754    1.220419   20.046090    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101735    2.078934   19.081537    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864292    2.068460   20.851014    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899501    4.290142   19.979872    ( 0.0000,  0.0000,  0.0000)
  52 H      2.741705    3.680353   17.375298    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628249    3.572900   20.091192    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962270    4.680836   19.034582    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508182    1.269870   20.730275    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231197    3.436003   20.212044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433045    5.909003   20.796387    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725921    6.660459   20.965064    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787567    8.690086   20.037526    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986571    8.790136   19.013324    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597102    7.820850   20.451311    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968408    8.462458   18.972543    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689580    5.620486   20.436943    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611306    7.215492   20.559772    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489035    2.102456   19.990709    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866873    4.259770   19.731015    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097571    8.679952   19.928236    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890614    2.137448   21.048523    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033787    6.786043   21.070756    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808845    8.702501   19.980258    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094437    4.471489   19.990688    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156254    6.425350   20.830937    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:52  -5.57   +inf  -266.310019    3             
iter:   2  13:09:57  -5.49  -3.69  -266.309492    2             
iter:   3  13:11:03  -6.32  -3.84  -266.308848    2             
iter:   4  13:12:08  -7.15  -4.47  -266.308814    2             
iter:   5  13:13:14  -7.52  -4.69  -266.308801    2             

Converged after 5 iterations.

Dipole moment: (27.220164, 26.220949, -1.103104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.913990
Potential:     +456.794090
External:        +0.000000
XC:            -124.812720
Entropy (-ST):   -0.542336
Local:          +10.894987
--------------------------
Free energy:   -266.579969
Extrapolated:  -266.308801

Fermi level: -3.23221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50484    0.23464
  0   295     -3.39619    0.20938
  0   296     -3.36782    0.19878
  0   297     -3.24796    0.13482

  1   294     -3.63715    0.24572
  1   295     -3.50825    0.23512
  1   296     -3.46332    0.22745
  1   297     -3.34034    0.18668



Forces in eV/Ang:
  0 Cu    0.01139    0.00477    0.04266
  1 Cu   -0.00216   -0.01003    0.04244
  2 Cu   -0.01264    0.00447    0.04127
  3 Cu   -0.00323   -0.00556    0.04506
  4 Cu    0.05336   -0.01530   -0.03740
  5 Cu    0.01553    0.01918   -0.02568
  6 Cu    0.01695    0.04901    0.02312
  7 Cu   -0.01186    0.01544   -0.00506
  8 Cu   -0.00211    0.00294   -0.01212
  9 Cu    0.00767    0.00562   -0.00510
 10 Cu    0.00936    0.00223   -0.01326
 11 Cu    0.00160    0.00558    0.00815
 12 Cu    0.01480    0.00944   -0.00140
 13 Cu    0.01673   -0.00347   -0.01207
 14 Cu    0.02095   -0.00194    0.01206
 15 Cu   -0.01273   -0.07499   -0.07651
 16 Cu    0.00139    0.01203    0.03044
 17 Cu   -0.00439    0.00853    0.03278
 18 Cu   -0.00027    0.00448    0.05088
 19 Cu    0.00846    0.00825    0.03890
 20 Cu    0.01501   -0.00482   -0.02720
 21 Cu    0.00229    0.00004   -0.00661
 22 Cu    0.01669    0.00471    0.00453
 23 Cu    0.00323    0.00281    0.00660
 24 Cu    0.00534    0.00355   -0.00321
 25 Cu    0.00409    0.00575   -0.00497
 26 Cu    0.00102    0.00178   -0.00456
 27 Cu    0.01308   -0.00015    0.00147
 28 Cu    0.00767    0.00152   -0.00166
 29 Cu    0.00637    0.00039    0.00286
 30 Cu    0.00192   -0.00681    0.05374
 31 Cu    0.00607   -0.00979    0.03877
 32 Cu    0.04615    0.01397    0.01309
 33 Cu   -0.00764   -0.01600   -0.04659
 34 Cu    0.00552    0.00506   -0.00645
 35 Cu    0.00924    0.00568   -0.00017
 36 Cu    0.03134   -0.01964    0.01033
 37 Cu   -0.00318    0.00390   -0.00413
 38 Cu   -0.00138    0.00465    0.05670
 39 Cu   -0.00373   -0.00377    0.04694
 40 Cu    0.00385   -0.02186   -0.01279
 41 Cu    0.02462   -0.02932   -0.01065
 42 Cu    0.02064    0.04528   -0.03444
 43 Cu    0.00522    0.00143    0.00425
 44 Cu    0.00345    0.00599   -0.00205
 45 Cu    0.01445   -0.00528   -0.00513
 46 Cu    0.00971   -0.00004    0.00670
 47 Cu   -0.00159   -0.00638   -0.00556
 48 H     0.00311   -0.01161    0.00452
 49 H     0.01405   -0.00141    0.02821
 50 H     0.00732   -0.00588    0.04287
 51 H     0.01933   -0.00273   -0.00520
 52 H    -0.36699   -0.05082   -0.21848
 53 H     0.00813    0.00328    0.00311
 54 H    -0.02196    0.00832   -0.00124
 55 H    -0.00468   -0.00270    0.04131
 56 H     0.00956    0.00733    0.05936
 57 H     0.00002    0.00128    0.00180
 58 H    -0.00640   -0.00531   -0.00418
 59 H    -0.00053   -0.00070    0.00090
 60 H    -0.00397   -0.01827    0.00122
 61 H    -0.01016   -0.00959    0.00271
 62 H    -0.00120   -0.00706    0.00811
 63 H    -0.00219   -0.01872    0.00814
 64 H    -0.00143   -0.01285    0.01445
 65 O    -0.02373    0.01098   -0.03807
 66 O     0.03669   -0.02090    0.01240
 67 O    -0.00546   -0.01026   -0.00188
 68 O     0.00808    0.01416   -0.00302
 69 O    -0.00609   -0.00319    0.00110
 70 O     0.00653   -0.00297   -0.00782
 71 O    -0.00281    0.00021    0.00725
 72 O     0.00019   -0.00885    0.00272

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.202019    1.499409   14.212197    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475308    3.712797   14.180098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747618    1.498365   14.211483    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036584    3.714990   14.209754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376305    4.462937   16.282503    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.085005    2.222757   16.296037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811369    4.476152   16.363240    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.510833    2.270607   16.383270    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753797    5.926918   14.214868    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040019    8.165366   14.187498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322638    5.935615   14.196097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606946    8.164356   14.189692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637559    6.686116   16.284527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342943    8.906620   16.286369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062315    6.696614   16.281442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324411    1.488520   14.190862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628492    3.713608   14.204819    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249227    4.453104   16.345137    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624803    2.227469   16.280258    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186837    5.926988   14.209083    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467533    8.162393   14.182589    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765031    8.921927   16.266915    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483978    6.716991   16.281051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205595    8.929840   16.269547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308628    1.220416   20.046221    ( 0.0000,  0.0000,  0.0000)
  49 H      7.102052    2.078945   19.081501    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864323    2.068610   20.851630    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899748    4.289963   19.979444    ( 0.0000,  0.0000,  0.0000)
  52 H      2.742667    3.679703   17.375236    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628379    3.572897   20.091201    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961872    4.680953   19.034578    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507982    1.270014   20.731011    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231248    3.435820   20.212783    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433051    5.908984   20.796425    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725869    6.660354   20.965016    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787667    8.690117   20.037540    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986539    8.789769   19.013255    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597033    7.820837   20.451285    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968405    8.462431   18.972615    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689581    5.620307   20.436828    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611247    7.215351   20.559953    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488835    2.102494   19.990555    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867105    4.259169   19.730618    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097517    8.679884   19.928271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890502    2.137935   21.048288    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033705    6.785973   21.070785    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808945    8.702529   19.980207    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094473    4.471473   19.990652    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156149    6.425155   20.830984    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:58  -5.45   +inf  -266.310221    2             
iter:   2  13:16:03  -5.41  -3.68  -266.309671    2             
iter:   3  13:17:09  -6.31  -3.78  -266.308897    2             
iter:   4  13:18:14  -6.76  -4.54  -266.308878    2             
iter:   5  13:19:20  -7.60  -4.78  -266.308873    2             

Converged after 5 iterations.

Dipole moment: (27.231365, 26.229005, -1.102398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.957267
Potential:     +456.833401
External:        +0.000000
XC:            -124.810095
Entropy (-ST):   -0.542311
Local:          +10.896243
--------------------------
Free energy:   -266.580029
Extrapolated:  -266.308873

Fermi level: -3.23161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50420    0.23464
  0   295     -3.39564    0.20939
  0   296     -3.36721    0.19878
  0   297     -3.24744    0.13487

  1   294     -3.63647    0.24571
  1   295     -3.50769    0.23513
  1   296     -3.46269    0.22744
  1   297     -3.33970    0.18667



Forces in eV/Ang:
  0 Cu    0.01130    0.00508    0.04322
  1 Cu   -0.00223   -0.01030    0.04297
  2 Cu   -0.01258    0.00482    0.04182
  3 Cu   -0.00326   -0.00588    0.04551
  4 Cu    0.05350   -0.01550   -0.03751
  5 Cu    0.01553    0.01905   -0.02619
  6 Cu    0.01676    0.04852    0.02309
  7 Cu   -0.01160    0.01532   -0.00526
  8 Cu   -0.00260    0.00240   -0.01202
  9 Cu    0.00742    0.00515   -0.00535
 10 Cu    0.00963    0.00166   -0.01324
 11 Cu    0.00184    0.00512    0.00780
 12 Cu    0.01518    0.00860   -0.00083
 13 Cu    0.01601   -0.00402   -0.01156
 14 Cu    0.02211   -0.00152    0.01002
 15 Cu   -0.01081   -0.06378   -0.06996
 16 Cu    0.00134    0.01165    0.03095
 17 Cu   -0.00433    0.00887    0.03344
 18 Cu   -0.00032    0.00417    0.05145
 19 Cu    0.00837    0.00852    0.03961
 20 Cu    0.01493   -0.00429   -0.02709
 21 Cu    0.00209    0.00012   -0.00636
 22 Cu    0.01666    0.00486    0.00448
 23 Cu    0.00318    0.00321    0.00608
 24 Cu    0.00561    0.00359   -0.00342
 25 Cu    0.00415    0.00582   -0.00469
 26 Cu    0.00075    0.00196   -0.00455
 27 Cu    0.01312   -0.00072    0.00164
 28 Cu    0.00764    0.00113   -0.00144
 29 Cu    0.00663    0.00021    0.00311
 30 Cu    0.00196   -0.00649    0.05424
 31 Cu    0.00616   -0.01012    0.03920
 32 Cu    0.04591    0.01397    0.01306
 33 Cu   -0.00768   -0.01632   -0.04686
 34 Cu    0.00556    0.00439   -0.00667
 35 Cu    0.00945    0.00542    0.00039
 36 Cu    0.03265   -0.02044    0.01183
 37 Cu   -0.00310    0.00335   -0.00385
 38 Cu   -0.00129    0.00430    0.05717
 39 Cu   -0.00370   -0.00345    0.04763
 40 Cu    0.00390   -0.02128   -0.01279
 41 Cu    0.02465   -0.02901   -0.01035
 42 Cu    0.02087    0.04545   -0.03431
 43 Cu    0.00517    0.00140    0.00460
 44 Cu    0.00343    0.00563   -0.00188
 45 Cu    0.01443   -0.00577   -0.00492
 46 Cu    0.00939   -0.00005    0.00684
 47 Cu   -0.00190   -0.00695   -0.00542
 48 H     0.00115   -0.00881    0.00353
 49 H     0.00851   -0.00143    0.01631
 50 H     0.00699   -0.00583    0.04148
 51 H     0.01920   -0.00280   -0.00626
 52 H    -0.36883   -0.05521   -0.21992
 53 H     0.00720    0.00200    0.00311
 54 H    -0.02214    0.00795    0.00101
 55 H    -0.00341   -0.00113    0.04042
 56 H     0.00970    0.00839    0.05599
 57 H    -0.00008    0.00073    0.00183
 58 H    -0.00652   -0.00576   -0.00410
 59 H     0.00018   -0.00092    0.00091
 60 H    -0.00309   -0.01814   -0.00046
 61 H    -0.01002   -0.00963    0.00278
 62 H    -0.00156   -0.00748    0.00590
 63 H    -0.00222   -0.01841    0.00761
 64 H    -0.00215   -0.01287    0.01403
 65 O    -0.01790    0.00925   -0.02967
 66 O     0.03455   -0.01788    0.01286
 67 O    -0.00535   -0.00958   -0.00043
 68 O     0.00720    0.01047    0.00488
 69 O    -0.00599   -0.00328    0.00116
 70 O     0.00493   -0.00414   -0.00574
 71 O    -0.00299    0.00137    0.00594
 72 O    -0.00017   -0.00942    0.00307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.201942    1.499473   14.212026    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475319    3.712870   14.180151    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747731    1.498387   14.211247    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036522    3.715075   14.209834    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376186    4.463100   16.282540    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.084953    2.222880   16.296152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.811149    4.475852   16.363642    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.510453    2.269076   16.381903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753772    5.926894   14.215036    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040041    8.165423   14.187467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322618    5.935723   14.196031    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606911    8.164431   14.189627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637550    6.686222   16.284597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342917    8.906768   16.286382    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062214    6.696581   16.281538    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324350    1.488647   14.190886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628412    3.713660   14.204721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.249034    4.452923   16.344713    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624659    2.227586   16.280210    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186850    5.927096   14.209021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467543    8.162525   14.182572    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765169    8.921790   16.266860    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483941    6.716829   16.281220    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205451    8.929756   16.269502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308483    1.220396   20.046380    ( 0.0000,  0.0000,  0.0000)
  49 H      7.102448    2.078962   19.081481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864343    2.068794   20.852373    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900021    4.289745   19.978911    ( 0.0000,  0.0000,  0.0000)
  52 H      2.743855    3.678858   17.375146    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628537    3.572892   20.091211    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961381    4.681098   19.034570    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507745    1.270195   20.731896    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231304    3.435619   20.213643    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433057    5.908960   20.796473    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725805    6.660219   20.964958    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787783    8.690153   20.037559    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986504    8.789320   19.013181    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596952    7.820824   20.451253    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968403    8.462400   18.972705    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689578    5.620087   20.436678    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611171    7.215170   20.560173    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488552    2.102568   19.990301    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867413    4.258442   19.730131    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097451    8.679799   19.928306    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890379    2.138507   21.048066    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033604    6.785882   21.070820    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809074    8.702557   19.980138    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094512    4.471450   19.990621    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156015    6.424918   20.831043    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:58  -5.39   +inf  -266.309979    2             
iter:   2  13:24:04  -5.52  -3.74  -266.309514    2             
iter:   3  13:25:09  -6.44  -3.82  -266.308924    2             
iter:   4  13:26:14  -6.50  -4.50  -266.308898    2             
iter:   5  13:27:20  -7.44  -4.76  -266.308894    2             

Converged after 5 iterations.

Dipole moment: (27.245150, 26.239836, -1.101400) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.976973
Potential:     +456.853338
External:        +0.000000
XC:            -124.811161
Entropy (-ST):   -0.542288
Local:          +10.897046
--------------------------
Free energy:   -266.580038
Extrapolated:  -266.308894

Fermi level: -3.23088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50346    0.23463
  0   295     -3.39497    0.20941
  0   296     -3.36646    0.19877
  0   297     -3.24680    0.13493

  1   294     -3.63564    0.24571
  1   295     -3.50703    0.23514
  1   296     -3.46193    0.22743
  1   297     -3.33891    0.18664



Forces in eV/Ang:
  0 Cu    0.01127    0.00532    0.04328
  1 Cu   -0.00219   -0.01044    0.04302
  2 Cu   -0.01260    0.00508    0.04184
  3 Cu   -0.00331   -0.00605    0.04551
  4 Cu    0.05357   -0.01559   -0.03773
  5 Cu    0.01544    0.01905   -0.02673
  6 Cu    0.01662    0.04810    0.02293
  7 Cu   -0.01129    0.01533   -0.00566
  8 Cu   -0.00324    0.00158   -0.01235
  9 Cu    0.00731    0.00483   -0.00568
 10 Cu    0.01003    0.00098   -0.01335
 11 Cu    0.00205    0.00474    0.00751
 12 Cu    0.01560    0.00794   -0.00078
 13 Cu    0.01529   -0.00487   -0.01146
 14 Cu    0.02230   -0.00102    0.00833
 15 Cu   -0.00911   -0.05206   -0.06294
 16 Cu    0.00134    0.01138    0.03077
 17 Cu   -0.00433    0.00903    0.03328
 18 Cu   -0.00031    0.00393    0.05133
 19 Cu    0.00838    0.00863    0.03951
 20 Cu    0.01490   -0.00371   -0.02727
 21 Cu    0.00190    0.00003   -0.00621
 22 Cu    0.01664    0.00482    0.00421
 23 Cu    0.00316    0.00378    0.00581
 24 Cu    0.00567    0.00356   -0.00321
 25 Cu    0.00408    0.00587   -0.00405
 26 Cu    0.00068    0.00212   -0.00421
 27 Cu    0.01313   -0.00091    0.00155
 28 Cu    0.00753    0.00046   -0.00141
 29 Cu    0.00694    0.00044    0.00295
 30 Cu    0.00201   -0.00625    0.05426
 31 Cu    0.00619   -0.01030    0.03920
 32 Cu    0.04568    0.01414    0.01291
 33 Cu   -0.00771   -0.01656   -0.04731
 34 Cu    0.00554    0.00365   -0.00687
 35 Cu    0.00953    0.00524    0.00072
 36 Cu    0.03484   -0.02148    0.01417
 37 Cu   -0.00289    0.00272   -0.00371
 38 Cu   -0.00131    0.00405    0.05701
 39 Cu   -0.00371   -0.00330    0.04749
 40 Cu    0.00397   -0.02067   -0.01281
 41 Cu    0.02462   -0.02870   -0.00998
 42 Cu    0.02107    0.04543   -0.03428
 43 Cu    0.00518    0.00163    0.00511
 44 Cu    0.00341    0.00492   -0.00145
 45 Cu    0.01435   -0.00656   -0.00475
 46 Cu    0.00905    0.00025    0.00676
 47 Cu   -0.00209   -0.00792   -0.00526
 48 H    -0.00208   -0.00390    0.00226
 49 H    -0.00020   -0.00175   -0.00258
 50 H     0.00695   -0.00592    0.03943
 51 H     0.02078   -0.00279   -0.00787
 52 H    -0.37118   -0.05969   -0.22126
 53 H     0.00601    0.00038    0.00314
 54 H    -0.02186    0.00725    0.00452
 55 H    -0.00158    0.00105    0.03916
 56 H     0.01010    0.00923    0.05201
 57 H    -0.00007   -0.00010    0.00184
 58 H    -0.00669   -0.00625   -0.00396
 59 H     0.00145   -0.00116    0.00094
 60 H    -0.00190   -0.01768   -0.00314
 61 H    -0.00987   -0.00973    0.00297
 62 H    -0.00204   -0.00803    0.00276
 63 H    -0.00232   -0.01803    0.00701
 64 H    -0.00322   -0.01255    0.01335
 65 O    -0.00622    0.00455   -0.01086
 66 O     0.03170   -0.01444    0.01506
 67 O    -0.00482   -0.00765    0.00286
 68 O     0.00618    0.00494    0.01191
 69 O    -0.00604   -0.00269    0.00129
 70 O     0.00256   -0.00467   -0.00179
 71 O    -0.00215    0.00367    0.00284
 72 O    -0.00005   -0.01085    0.00330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.201840    1.499545   14.211811    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475330    3.712960   14.180212    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747874    1.498408   14.210953    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036447    3.715178   14.209925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376043    4.463295   16.282583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.084875    2.223029   16.296297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.810885    4.475492   16.364106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.510012    2.267364   16.380321    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753741    5.926869   14.215237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040068    8.165488   14.187428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322593    5.935853   14.195956    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606866    8.164520   14.189548    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637538    6.686346   16.284675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342882    8.906940   16.286393    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.062092    6.696539   16.281650    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324274    1.488796   14.190910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628315    3.713726   14.204603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.248824    4.452693   16.344213    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624485    2.227726   16.280150    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186864    5.927229   14.208950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467555    8.162674   14.182552    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765336    8.921610   16.266790    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483893    6.716631   16.281419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205273    8.929639   16.269443    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308303    1.220375   20.046569    ( 0.0000,  0.0000,  0.0000)
  49 H      7.102902    2.078987   19.081406    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864350    2.069019   20.853258    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900334    4.289478   19.978240    ( 0.0000,  0.0000,  0.0000)
  52 H      2.745321    3.677754   17.375018    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628725    3.572878   20.091224    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960777    4.681274   19.034570    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507469    1.270430   20.732957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231370    3.435402   20.214628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433062    5.908923   20.796533    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725726    6.660048   20.964889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787922    8.690194   20.037584    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986472    8.788773   19.013089    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596857    7.820809   20.451215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968398    8.462362   18.972805    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689572    5.619819   20.436481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611070    7.214943   20.560437    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488214    2.102667   19.990001    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867800    4.257576   19.729537    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097373    8.679701   19.928354    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890238    2.139163   21.047887    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033480    6.785769   21.070864    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809229    8.702583   19.980064    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094559    4.471426   19.990583    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155844    6.424623   20.831117    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:57  -5.28   +inf  -266.309911    3             
iter:   2  13:32:02  -5.55  -3.75  -266.309434    2             
iter:   3  13:33:07  -6.48  -3.83  -266.308876    2             
iter:   4  13:34:13  -6.24  -4.43  -266.308833    2             
iter:   5  13:35:19  -7.41  -4.68  -266.308831    2             

Converged after 5 iterations.

Dipole moment: (27.261973, 26.254138, -1.100255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.997889
Potential:     +456.874567
External:        +0.000000
XC:            -124.811790
Entropy (-ST):   -0.542257
Local:          +10.897410
--------------------------
Free energy:   -266.579959
Extrapolated:  -266.308831

Fermi level: -3.22996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50250    0.23463
  0   295     -3.39412    0.20944
  0   296     -3.36554    0.19877
  0   297     -3.24599    0.13500

  1   294     -3.63463    0.24570
  1   295     -3.50617    0.23515
  1   296     -3.46096    0.22743
  1   297     -3.33792    0.18660



Forces in eV/Ang:
  0 Cu    0.01116    0.00509    0.04349
  1 Cu   -0.00220   -0.00994    0.04325
  2 Cu   -0.01257    0.00484    0.04205
  3 Cu   -0.00339   -0.00559    0.04571
  4 Cu    0.05360   -0.01491   -0.03778
  5 Cu    0.01534    0.01899   -0.02708
  6 Cu    0.01650    0.04851    0.02297
  7 Cu   -0.01101    0.01525   -0.00587
  8 Cu   -0.00365    0.00094   -0.01211
  9 Cu    0.00701    0.00455   -0.00668
 10 Cu    0.01007    0.00038   -0.01304
 11 Cu    0.00247    0.00465    0.00694
 12 Cu    0.01606    0.00721   -0.00089
 13 Cu    0.01466   -0.00584   -0.01141
 14 Cu    0.02378   -0.00003    0.00543
 15 Cu   -0.00685   -0.03928   -0.05527
 16 Cu    0.00138    0.01163    0.03096
 17 Cu   -0.00427    0.00853    0.03350
 18 Cu   -0.00036    0.00419    0.05157
 19 Cu    0.00838    0.00812    0.03973
 20 Cu    0.01493   -0.00403   -0.02735
 21 Cu    0.00176    0.00005   -0.00598
 22 Cu    0.01663    0.00493    0.00400
 23 Cu    0.00322    0.00419    0.00510
 24 Cu    0.00573    0.00315   -0.00296
 25 Cu    0.00415    0.00560   -0.00367
 26 Cu    0.00067    0.00189   -0.00376
 27 Cu    0.01296   -0.00136    0.00130
 28 Cu    0.00749   -0.00034   -0.00121
 29 Cu    0.00739    0.00051    0.00277
 30 Cu    0.00209   -0.00649    0.05442
 31 Cu    0.00627   -0.00983    0.03935
 32 Cu    0.04552    0.01425    0.01304
 33 Cu   -0.00775   -0.01600   -0.04760
 34 Cu    0.00563    0.00307   -0.00686
 35 Cu    0.00969    0.00540    0.00104
 36 Cu    0.03636   -0.02218    0.01587
 37 Cu   -0.00285    0.00177   -0.00381
 38 Cu   -0.00131    0.00429    0.05718
 39 Cu   -0.00377   -0.00375    0.04769
 40 Cu    0.00401   -0.02086   -0.01278
 41 Cu    0.02457   -0.02920   -0.00950
 42 Cu    0.02120    0.04549   -0.03426
 43 Cu    0.00499    0.00151    0.00537
 44 Cu    0.00332    0.00410   -0.00080
 45 Cu    0.01401   -0.00741   -0.00462
 46 Cu    0.00875    0.00099    0.00633
 47 Cu   -0.00221   -0.00887   -0.00519
 48 H    -0.00604    0.00215    0.00088
 49 H    -0.00954   -0.00221   -0.02327
 50 H     0.00727   -0.00603    0.03728
 51 H     0.02369   -0.00290   -0.01012
 52 H    -0.37367   -0.06503   -0.22236
 53 H     0.00471   -0.00125    0.00315
 54 H    -0.02182    0.00660    0.00850
 55 H     0.00032    0.00322    0.03790
 56 H     0.01094    0.00931    0.04808
 57 H    -0.00012   -0.00103    0.00188
 58 H    -0.00693   -0.00682   -0.00380
 59 H     0.00310   -0.00145    0.00100
 60 H    -0.00062   -0.01736   -0.00590
 61 H    -0.00975   -0.00987    0.00324
 62 H    -0.00256   -0.00856   -0.00034
 63 H    -0.00232   -0.01754    0.00634
 64 H    -0.00448   -0.01218    0.01262
 65 O     0.00926   -0.00227    0.01280
 66 O     0.02513   -0.00916    0.01678
 67 O    -0.00445   -0.00589    0.00637
 68 O     0.00417   -0.00136    0.02078
 69 O    -0.00618   -0.00220    0.00144
 70 O    -0.00082   -0.00589    0.00289
 71 O    -0.00186    0.00636   -0.00102
 72 O     0.00006   -0.01255    0.00361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.201707    1.499623   14.211545    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475340    3.713068   14.180278    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748051    1.498425   14.210594    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036359    3.715302   14.210029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375872    4.463526   16.282633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.084761    2.223207   16.296483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.810575    4.475065   16.364633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.509507    2.265497   16.378518    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753701    5.926845   14.215475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040101    8.165562   14.187380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322560    5.936009   14.195872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606810    8.164627   14.189453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637520    6.686488   16.284764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342836    8.907137   16.286404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061947    6.696486   16.281781    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324179    1.488968   14.190935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628197    3.713811   14.204463    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.248599    4.452398   16.343629    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624274    2.227890   16.280076    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186880    5.927392   14.208867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467568    8.162841   14.182534    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765537    8.921373   16.266702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483827    6.716390   16.281655    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.205051    8.929478   16.269369    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308062    1.220383   20.046787    ( 0.0000,  0.0000,  0.0000)
  49 H      7.103385    2.079019   19.081169    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864342    2.069296   20.854306    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900710    4.289152   19.977386    ( 0.0000,  0.0000,  0.0000)
  52 H      2.747127    3.676307   17.374837    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628943    3.572845   20.091240    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960037    4.681486   19.034599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507155    1.270740   20.734221    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231452    3.435165   20.215741    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433067    5.908869   20.796607    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725628    6.659828   20.964806    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788098    8.690239   20.037618    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986449    8.788109   19.012964    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596745    7.820794   20.451171    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968388    8.462313   18.972900    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689561    5.619494   20.436223    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610932    7.214659   20.560750    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487885    2.102764   19.989759    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868252    4.256563   19.728810    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097283    8.679596   19.928435    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890066    2.139891   21.047803    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033328    6.785629   21.070921    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809399    8.702598   19.980008    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094619    4.471415   19.990520    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155629    6.424250   20.831212    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:38:57  -5.24   +inf  -266.309505    3             
iter:   2  13:40:03  -5.68  -3.82  -266.309109    2             
iter:   3  13:41:08  -6.62  -3.87  -266.308703    2             
iter:   4  13:42:14  -6.11  -4.38  -266.308669    2             
iter:   5  13:43:19  -7.32  -4.64  -266.308654    2             
iter:   6  13:44:24  -7.08  -4.79  -266.308659    2             
iter:   7  13:45:30  -7.54  -4.88  -266.308647    2             

Converged after 7 iterations.

Dipole moment: (27.283202, 26.273811, -1.099232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.921952
Potential:     +456.809361
External:        +0.000000
XC:            -124.819138
Entropy (-ST):   -0.542248
Local:          +10.894207
--------------------------
Free energy:   -266.579771
Extrapolated:  -266.308647

Fermi level: -3.22915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50172    0.23463
  0   295     -3.39336    0.20946
  0   296     -3.36462    0.19873
  0   297     -3.24529    0.13507

  1   294     -3.63377    0.24570
  1   295     -3.50544    0.23516
  1   296     -3.46012    0.22742
  1   297     -3.33700    0.18656



Forces in eV/Ang:
  0 Cu    0.01125    0.00433    0.04255
  1 Cu   -0.00224   -0.00972    0.04273
  2 Cu   -0.01244    0.00397    0.04135
  3 Cu   -0.00318   -0.00512    0.04527
  4 Cu    0.05300   -0.01356   -0.03713
  5 Cu    0.01518    0.01926   -0.02703
  6 Cu    0.01652    0.04995    0.02370
  7 Cu   -0.01123    0.01528   -0.00668
  8 Cu   -0.00479   -0.00005   -0.01337
  9 Cu    0.00762    0.00474   -0.00790
 10 Cu    0.01085    0.00030   -0.01288
 11 Cu    0.00300    0.00600    0.00848
 12 Cu    0.01523    0.00814   -0.00234
 13 Cu    0.01547   -0.00711   -0.01300
 14 Cu    0.02054   -0.00054    0.00657
 15 Cu   -0.00882   -0.03529   -0.05279
 16 Cu    0.00142    0.01263    0.03078
 17 Cu   -0.00440    0.00804    0.03291
 18 Cu   -0.00047    0.00491    0.05123
 19 Cu    0.00856    0.00777    0.03907
 20 Cu    0.01493   -0.00531   -0.02820
 21 Cu    0.00161    0.00018   -0.00538
 22 Cu    0.01680    0.00491    0.00428
 23 Cu    0.00425    0.00439    0.00597
 24 Cu    0.00515    0.00202   -0.00075
 25 Cu    0.00357    0.00474   -0.00148
 26 Cu    0.00130    0.00143   -0.00149
 27 Cu    0.01112   -0.00049    0.00060
 28 Cu    0.00735   -0.00096   -0.00101
 29 Cu    0.00842    0.00091    0.00184
 30 Cu    0.00188   -0.00732    0.05364
 31 Cu    0.00613   -0.00937    0.03884
 32 Cu    0.04590    0.01445    0.01322
 33 Cu   -0.00726   -0.01469   -0.04682
 34 Cu    0.00569    0.00400   -0.00489
 35 Cu    0.00810    0.00647    0.00093
 36 Cu    0.04022   -0.02551    0.02021
 37 Cu   -0.00320    0.00148   -0.00323
 38 Cu   -0.00123    0.00522    0.05694
 39 Cu   -0.00382   -0.00413    0.04704
 40 Cu    0.00427   -0.02189   -0.01262
 41 Cu    0.02430   -0.03043   -0.00905
 42 Cu    0.02109    0.04530   -0.03357
 43 Cu    0.00420    0.00258    0.00550
 44 Cu    0.00320    0.00232    0.00052
 45 Cu    0.01386   -0.00921   -0.00373
 46 Cu    0.00903    0.00213    0.00586
 47 Cu   -0.00258   -0.01088   -0.00419
 48 H    -0.00755    0.00667    0.00005
 49 H    -0.01786   -0.00328   -0.03547
 50 H     0.00591   -0.00777    0.03067
 51 H     0.02494   -0.00082   -0.00895
 52 H    -0.37822   -0.06552   -0.22195
 53 H     0.00331   -0.00212    0.00343
 54 H    -0.01811    0.00520    0.01094
 55 H     0.00393    0.00405    0.03094
 56 H     0.01087    0.01114    0.03946
 57 H     0.00005   -0.00185    0.00178
 58 H    -0.00715   -0.00674   -0.00334
 59 H     0.00366   -0.00191    0.00140
 60 H     0.00065   -0.01375   -0.00626
 61 H    -0.00952   -0.01027    0.00419
 62 H    -0.00276   -0.00837   -0.00239
 63 H    -0.00330   -0.01694    0.00601
 64 H    -0.00533   -0.01115    0.01051
 65 O     0.02383   -0.00987    0.04082
 66 O     0.03195   -0.00909    0.03086
 67 O    -0.00142   -0.00119    0.00971
 68 O     0.00725   -0.00636    0.01242
 69 O    -0.00588    0.00275    0.00030
 70 O    -0.00166    0.00064    0.00741
 71 O     0.00495    0.00964   -0.00876
 72 O     0.00415   -0.01768    0.00173

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.201532    1.499703   14.211213    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475351    3.713198   14.180346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748275    1.498437   14.210157    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036259    3.715459   14.210155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375664    4.463805   16.282683    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.084607    2.223414   16.296713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.810191    4.474558   16.365238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.508915    2.263472   16.376472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753658    5.926823   14.215763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040137    8.165639   14.187334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322516    5.936193   14.195790    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606742    8.164752   14.189354    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637484    6.686659   16.284862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342775    8.907362   16.286416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061779    6.696424   16.281928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.324061    1.489175   14.190973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628045    3.713922   14.204296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.248375    4.452012   16.342969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624017    2.228082   16.279987    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186893    5.927598   14.208772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467583    8.163018   14.182525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765775    8.921059   16.266599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483742    6.716106   16.281929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.204775    8.929254   16.269283    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307740    1.220449   20.047034    ( 0.0000,  0.0000,  0.0000)
  49 H      7.103852    2.079053   19.080669    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864306    2.069624   20.855505    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901167    4.288766   19.976311    ( 0.0000,  0.0000,  0.0000)
  52 H      2.749339    3.674443   17.374602    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629190    3.572784   20.091260    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959155    4.681731   19.034676    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506817    1.271146   20.735686    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231551    3.434916   20.216947    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433072    5.908788   20.796698    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725506    6.659550   20.964709    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788321    8.690286   20.037664    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986445    8.787328   19.012797    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596616    7.820777   20.451123    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968372    8.462254   18.972980    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689539    5.619106   20.435886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610745    7.214314   20.561110    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487648    2.102816   19.989743    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868817    4.255374   19.727991    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097196    8.679510   19.928575    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889873    2.140676   21.047782    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033142    6.785485   21.070986    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809583    8.702638   19.979998    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094732    4.471436   19.990381    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155383    6.423752   20.831319    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:14  -5.25   +inf  -266.308746    3             
iter:   2  13:48:20  -6.27  -3.99  -266.308526    3             
iter:   3  13:49:25  -6.73  -4.10  -266.308418    2             
iter:   4  13:50:31  -6.54  -4.24  -266.308357    2             
iter:   5  13:51:36  -6.68  -4.46  -266.308381    2             
iter:   6  13:52:42  -7.41  -4.61  -266.308367    2             

Converged after 6 iterations.

Dipole moment: (27.309767, 26.299660, -1.098989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.937609
Potential:     +456.821952
External:        +0.000000
XC:            -124.816076
Entropy (-ST):   -0.542199
Local:          +10.894465
--------------------------
Free energy:   -266.579467
Extrapolated:  -266.308367

Fermi level: -3.22844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50087    0.23461
  0   295     -3.39270    0.20947
  0   296     -3.36386    0.19870
  0   297     -3.24475    0.13517

  1   294     -3.63288    0.24570
  1   295     -3.50481    0.23517
  1   296     -3.45931    0.22740
  1   297     -3.33625    0.18653



Forces in eV/Ang:
  0 Cu    0.01135    0.00512    0.04433
  1 Cu   -0.00224   -0.01052    0.04447
  2 Cu   -0.01250    0.00494    0.04298
  3 Cu   -0.00315   -0.00599    0.04671
  4 Cu    0.05362   -0.01319   -0.03710
  5 Cu    0.01530    0.01845   -0.02858
  6 Cu    0.01581    0.04919    0.02363
  7 Cu   -0.01038    0.01470   -0.00753
  8 Cu   -0.00521   -0.00061   -0.01313
  9 Cu    0.00748    0.00642   -0.00723
 10 Cu    0.01114   -0.00035   -0.01325
 11 Cu    0.00327    0.00660    0.00683
 12 Cu    0.01742    0.00690    0.00117
 13 Cu    0.01454   -0.00675   -0.00984
 14 Cu    0.02199    0.00420    0.00427
 15 Cu   -0.00623   -0.01556   -0.03829
 16 Cu    0.00116    0.01161    0.03274
 17 Cu   -0.00448    0.00902    0.03502
 18 Cu   -0.00032    0.00416    0.05346
 19 Cu    0.00841    0.00856    0.04155
 20 Cu    0.01443   -0.00435   -0.02736
 21 Cu    0.00085    0.00049   -0.00342
 22 Cu    0.01659    0.00537    0.00517
 23 Cu    0.00357    0.00470    0.00479
 24 Cu    0.00532    0.00027   -0.00221
 25 Cu    0.00332    0.00435   -0.00125
 26 Cu    0.00079   -0.00014   -0.00245
 27 Cu    0.01289   -0.00411    0.00281
 28 Cu    0.00741   -0.00235    0.00096
 29 Cu    0.00770   -0.00124    0.00329
 30 Cu    0.00184   -0.00651    0.05513
 31 Cu    0.00611   -0.01032    0.04031
 32 Cu    0.04494    0.01418    0.01254
 33 Cu   -0.00737   -0.01480   -0.04748
 34 Cu    0.00542    0.00300   -0.00655
 35 Cu    0.00867    0.00742    0.00217
 36 Cu    0.04173   -0.02349    0.02616
 37 Cu   -0.00152    0.00276    0.00157
 38 Cu   -0.00114    0.00437    0.05869
 39 Cu   -0.00359   -0.00328    0.04945
 40 Cu    0.00462   -0.02100   -0.01183
 41 Cu    0.02447   -0.03037   -0.00749
 42 Cu    0.02205    0.04596   -0.03177
 43 Cu    0.00517    0.00178    0.00702
 44 Cu    0.00346   -0.00057   -0.00003
 45 Cu    0.01278   -0.01038   -0.00168
 46 Cu    0.00822   -0.00197    0.00850
 47 Cu   -0.00223   -0.01164   -0.00129
 48 H    -0.00768    0.00683   -0.00012
 49 H    -0.01486   -0.00265   -0.02887
 50 H     0.00714   -0.00775    0.02926
 51 H     0.02869   -0.00163   -0.01272
 52 H    -0.38129   -0.07271   -0.22190
 53 H     0.00390   -0.00100    0.00301
 54 H    -0.01971    0.00613    0.00976
 55 H     0.00419    0.00294    0.02940
 56 H     0.01267    0.00896    0.03673
 57 H    -0.00054   -0.00152    0.00228
 58 H    -0.00719   -0.00749   -0.00311
 59 H     0.00385   -0.00225    0.00184
 60 H     0.00107   -0.01477   -0.00383
 61 H    -0.00919   -0.01003    0.00454
 62 H    -0.00258   -0.00787   -0.00036
 63 H    -0.00354   -0.01753    0.00472
 64 H    -0.00569   -0.01289    0.01075
 65 O     0.02444   -0.01090    0.03549
 66 O     0.01838    0.00243    0.02556
 67 O    -0.00181   -0.00259    0.00800
 68 O     0.00559   -0.01123    0.02720
 69 O    -0.00543    0.00096    0.00036
 70 O    -0.00328   -0.00237    0.00748
 71 O     0.00284    0.00823   -0.00788
 72 O     0.00207   -0.01657    0.00217

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.201300    1.499783   14.210801    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475363    3.713368   14.180419    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748556    1.498439   14.209624    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036146    3.715661   14.210298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375424    4.464135   16.282758    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.084394    2.223662   16.297025    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.809729    4.473987   16.365923    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.508234    2.261393   16.374232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753605    5.926806   14.216102    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040180    8.165709   14.187282    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322456    5.936406   14.195713    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606658    8.164889   14.189242    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637439    6.686840   16.284985    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342696    8.907613   16.286444    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061578    6.696335   16.282106    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323911    1.489418   14.191018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627853    3.714074   14.204104    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.248165    4.451528   16.342259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623715    2.228317   16.279914    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186909    5.927850   14.208671    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467600    8.163189   14.182523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766051    8.920642   16.266491    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483627    6.715740   16.282270    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.204436    8.928947   16.269204    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307318    1.220590   20.047318    ( 0.0000,  0.0000,  0.0000)
  49 H      7.104323    2.079095   19.079892    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864244    2.070016   20.856879    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901754    4.288299   19.974926    ( 0.0000,  0.0000,  0.0000)
  52 H      2.752045    3.672002   17.374293    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629476    3.572698   20.091283    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958085    4.682026   19.034804    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506451    1.271662   20.737383    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231687    3.434639   20.218233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433072    5.908675   20.796813    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725354    6.659194   20.964597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788602    8.690332   20.037728    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986469    8.786397   19.012599    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596468    7.820759   20.451075    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968349    8.462187   18.973054    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689502    5.618635   20.435438    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610494    7.213878   20.561529    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487530    2.102807   19.989971    ( 0.0000,  0.0000,  0.0000)
  66 O      3.869426    4.254043   19.727000    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097108    8.679438   19.928774    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889642    2.141500   21.047939    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032919    6.785324   21.071061    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809772    8.702684   19.980048    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094896    4.471489   19.990155    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155082    6.423104   20.831444    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:15  -5.04   +inf  -266.309706    3             
iter:   2  13:56:21  -5.23  -3.55  -266.309166    2             
iter:   3  13:57:27  -6.05  -3.68  -266.307968    2             
iter:   4  13:58:32  -5.85  -4.10  -266.307973    3             
iter:   5  13:59:38  -7.07  -4.39  -266.307914    2             
iter:   6  14:00:43  -6.73  -4.41  -266.307888    2             
iter:   7  14:01:48  -7.48  -4.70  -266.307889    2             

Converged after 7 iterations.

Dipole moment: (27.342170, 26.333802, -1.096759) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.830380
Potential:     +456.721656
External:        +0.000000
XC:            -124.821726
Entropy (-ST):   -0.542197
Local:          +10.893660
--------------------------
Free energy:   -266.578988
Extrapolated:  -266.307889

Fermi level: -3.22717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49960    0.23461
  0   295     -3.39161    0.20954
  0   296     -3.36265    0.19873
  0   297     -3.24370    0.13531

  1   294     -3.63142    0.24569
  1   295     -3.50364    0.23518
  1   296     -3.45797    0.22738
  1   297     -3.33475    0.18643



Forces in eV/Ang:
  0 Cu    0.01086    0.00464    0.04368
  1 Cu   -0.00211   -0.00915    0.04377
  2 Cu   -0.01245    0.00445    0.04220
  3 Cu   -0.00358   -0.00489    0.04565
  4 Cu    0.05376   -0.01188   -0.03879
  5 Cu    0.01481    0.01815   -0.03009
  6 Cu    0.01569    0.04969    0.02238
  7 Cu   -0.00948    0.01457   -0.00851
  8 Cu   -0.00591   -0.00186   -0.01341
  9 Cu    0.00736    0.00566   -0.00925
 10 Cu    0.01136   -0.00116   -0.01252
 11 Cu    0.00325    0.00585    0.00600
 12 Cu    0.01784    0.00532   -0.00333
 13 Cu    0.01447   -0.00957   -0.01441
 14 Cu    0.02193    0.00479   -0.00234
 15 Cu   -0.00450   -0.00647   -0.03514
 16 Cu    0.00139    0.01203    0.03150
 17 Cu   -0.00411    0.00781    0.03394
 18 Cu   -0.00053    0.00468    0.05234
 19 Cu    0.00832    0.00723    0.04057
 20 Cu    0.01454   -0.00460   -0.02827
 21 Cu    0.00044    0.00057   -0.00455
 22 Cu    0.01660    0.00553    0.00314
 23 Cu    0.00368    0.00537    0.00342
 24 Cu    0.00603    0.00060   -0.00253
 25 Cu    0.00314    0.00503   -0.00160
 26 Cu    0.00004    0.00045   -0.00273
 27 Cu    0.01249   -0.00384   -0.00193
 28 Cu    0.00698   -0.00230   -0.00246
 29 Cu    0.00831   -0.00043   -0.00148
 30 Cu    0.00229   -0.00679    0.05478
 31 Cu    0.00640   -0.00917    0.03943
 32 Cu    0.04452    0.01428    0.01194
 33 Cu   -0.00761   -0.01398   -0.04977
 34 Cu    0.00530    0.00158   -0.00705
 35 Cu    0.00885    0.00702    0.00137
 36 Cu    0.04463   -0.02526    0.02504
 37 Cu   -0.00213    0.00054   -0.00134
 38 Cu   -0.00117    0.00471    0.05741
 39 Cu   -0.00388   -0.00444    0.04833
 40 Cu    0.00469   -0.02111   -0.01294
 41 Cu    0.02428   -0.03123   -0.00758
 42 Cu    0.02237    0.04616   -0.03362
 43 Cu    0.00502    0.00202    0.00647
 44 Cu    0.00337   -0.00120   -0.00022
 45 Cu    0.01277   -0.00979   -0.00578
 46 Cu    0.00776   -0.00058    0.00345
 47 Cu   -0.00265   -0.01159   -0.00523
 48 H    -0.00291    0.00077    0.00028
 49 H    -0.00483   -0.00181   -0.00010
 50 H     0.00673   -0.00909    0.02464
 51 H     0.02598   -0.00068   -0.01194
 52 H    -0.38584   -0.07665   -0.22148
 53 H     0.00496    0.00175    0.00295
 54 H    -0.01947    0.00723    0.00433
 55 H     0.00513   -0.00095    0.02299
 56 H     0.01397    0.00735    0.03108
 57 H    -0.00121   -0.00044    0.00292
 58 H    -0.00709   -0.00750   -0.00264
 59 H     0.00157   -0.00273    0.00239
 60 H     0.00127   -0.01340    0.00228
 61 H    -0.00847   -0.00928    0.00488
 62 H    -0.00195   -0.00626    0.00428
 63 H    -0.00437   -0.01795    0.00383
 64 H    -0.00473   -0.01494    0.01037
 65 O     0.00732   -0.00394    0.00596
 66 O     0.02009    0.00967    0.03347
 67 O    -0.00139   -0.00396    0.00264
 68 O     0.00829   -0.00980    0.02998
 69 O    -0.00543    0.00029   -0.00089
 70 O    -0.00007   -0.00020    0.00292
 71 O     0.00353    0.00312   -0.00224
 72 O     0.00217   -0.01537    0.00066

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.200991    1.499851   14.210287    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475375    3.713581   14.180486    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748912    1.498420   14.208979    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.036015    3.715911   14.210453    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.375149    4.464516   16.282825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.084101    2.223941   16.297410    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.809171    4.473345   16.366649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.507457    2.259331   16.371784    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753540    5.926801   14.216496    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040234    8.165772   14.187218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322372    5.936664   14.195639    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606546    8.165048   14.189113    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637375    6.687037   16.285099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342587    8.907898   16.286462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061340    6.696222   16.282281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323720    1.489694   14.191069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627612    3.714272   14.203874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247993    4.450908   16.341475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623353    2.228588   16.279837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186925    5.928163   14.208558    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467620    8.163347   14.182529    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766372    8.920102   16.266343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483469    6.715284   16.282649    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.204012    8.928539   16.269099    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306812    1.220770   20.047651    ( 0.0000,  0.0000,  0.0000)
  49 H      7.104885    2.079156   19.079023    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864143    2.070481   20.858425    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902479    4.287739   19.973134    ( 0.0000,  0.0000,  0.0000)
  52 H      2.755373    3.668787   17.373897    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629824    3.572603   20.091308    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956782    4.682391   19.034948    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506057    1.272286   20.739309    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231882    3.434316   20.219546    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433061    5.908532   20.796964    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725166    6.658737   20.964470    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788938    8.690372   20.037820    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986532    8.785291   19.012417    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596303    7.820749   20.451027    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968325    8.462126   18.973163    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689438    5.618055   20.434835    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610170    7.213307   20.562017    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487413    2.102780   19.990245    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870103    4.252593   19.725829    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097025    8.679372   19.929003    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889383    2.142387   21.048342    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032648    6.785133   21.071140    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809997    8.702757   19.980133    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095134    4.471536   19.989869    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154708    6.422275   20.831581    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:21  -5.05   +inf  -266.307512    3             
iter:   2  14:05:27  -6.47  -3.99  -266.307315    2             
iter:   3  14:06:32  -6.10  -4.12  -266.307216    3             
iter:   4  14:07:38  -6.83  -4.28  -266.307216    2             
iter:   5  14:08:43  -6.80  -4.35  -266.307215    2             
iter:   6  14:09:48  -7.11  -4.51  -266.307189    2             
iter:   7  14:10:54  -6.77  -4.63  -266.307183    2             
iter:   8  14:11:59  -8.10  -4.81  -266.307181    2             

Converged after 8 iterations.

Dipole moment: (27.382176, 26.378987, -1.095346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.982356
Potential:     +456.854747
External:        +0.000000
XC:            -124.802404
Entropy (-ST):   -0.542186
Local:          +10.893926
--------------------------
Free energy:   -266.578274
Extrapolated:  -266.307181

Fermi level: -3.22631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49877    0.23461
  0   295     -3.39082    0.20955
  0   296     -3.36170    0.19869
  0   297     -3.24306    0.13544

  1   294     -3.63054    0.24569
  1   295     -3.50285    0.23519
  1   296     -3.45709    0.22738
  1   297     -3.33366    0.18632



Forces in eV/Ang:
  0 Cu    0.01157    0.00533    0.04226
  1 Cu   -0.00215   -0.01118    0.04265
  2 Cu   -0.01248    0.00488    0.04101
  3 Cu   -0.00292   -0.00642    0.04501
  4 Cu    0.05293   -0.01305   -0.03755
  5 Cu    0.01522    0.01906   -0.02998
  6 Cu    0.01553    0.04917    0.02330
  7 Cu   -0.01013    0.01473   -0.01064
  8 Cu   -0.00372   -0.00240   -0.01167
  9 Cu    0.00645    0.00233   -0.01323
 10 Cu    0.00825   -0.00177   -0.01024
 11 Cu    0.00442    0.00500    0.00724
 12 Cu    0.01701    0.00523   -0.00570
 13 Cu    0.01528   -0.01175   -0.01802
 14 Cu    0.02820    0.00752   -0.00885
 15 Cu   -0.00220   -0.00170   -0.03321
 16 Cu    0.00116    0.01183    0.03077
 17 Cu   -0.00475    0.00925    0.03308
 18 Cu   -0.00033    0.00400    0.05133
 19 Cu    0.00875    0.00900    0.03924
 20 Cu    0.01456   -0.00417   -0.03019
 21 Cu    0.00063    0.00055   -0.00368
 22 Cu    0.01677    0.00560    0.00427
 23 Cu    0.00466    0.00543    0.00363
 24 Cu    0.00442    0.00080   -0.00113
 25 Cu    0.00384    0.00276    0.00070
 26 Cu    0.00172    0.00056   -0.00101
 27 Cu    0.00993   -0.00445   -0.00339
 28 Cu    0.00663   -0.00339   -0.00227
 29 Cu    0.01020   -0.00091   -0.00164
 30 Cu    0.00163   -0.00649    0.05305
 31 Cu    0.00580   -0.01079    0.03831
 32 Cu    0.04474    0.01485    0.01134
 33 Cu   -0.00685   -0.01446   -0.04803
 34 Cu    0.00558    0.00291   -0.00561
 35 Cu    0.00888    0.00679    0.00262
 36 Cu    0.04252   -0.02496    0.02356
 37 Cu   -0.00367   -0.00182   -0.00463
 38 Cu   -0.00115    0.00443    0.05687
 39 Cu   -0.00366   -0.00284    0.04714
 40 Cu    0.00462   -0.02017   -0.01292
 41 Cu    0.02433   -0.03000   -0.00752
 42 Cu    0.02190    0.04551   -0.03222
 43 Cu    0.00315    0.00110    0.00723
 44 Cu    0.00309    0.00101    0.00214
 45 Cu    0.00966   -0.00952   -0.00685
 46 Cu    0.00825    0.00422    0.00098
 47 Cu   -0.00029   -0.01151   -0.00705
 48 H     0.00350   -0.00779    0.00105
 49 H     0.00643   -0.00072    0.03211
 50 H     0.00610   -0.01035    0.02038
 51 H     0.01900    0.00029   -0.00963
 52 H    -0.38977   -0.08056   -0.21852
 53 H     0.00639    0.00506    0.00304
 54 H    -0.01972    0.00880   -0.00121
 55 H     0.00555   -0.00575    0.01650
 56 H     0.01470    0.00664    0.02512
 57 H    -0.00186    0.00099    0.00364
 58 H    -0.00692   -0.00736   -0.00220
 59 H    -0.00122   -0.00324    0.00287
 60 H     0.00143   -0.01224    0.00843
 61 H    -0.00744   -0.00812    0.00494
 62 H    -0.00124   -0.00481    0.00849
 63 H    -0.00530   -0.01874    0.00286
 64 H    -0.00320   -0.01768    0.01025
 65 O    -0.01335    0.00540   -0.02900
 66 O     0.02686    0.01692    0.03845
 67 O    -0.00157   -0.00595   -0.00266
 68 O     0.01083   -0.00710    0.03365
 69 O    -0.00541   -0.00124   -0.00259
 70 O     0.00345    0.00097   -0.00246
 71 O     0.00318   -0.00236    0.00446
 72 O     0.00188   -0.01257   -0.00100

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.200614    1.499901   14.209673    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475377    3.713808   14.180504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749323    1.498372   14.208225    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035876    3.716210   14.210637    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374823    4.464959   16.282859    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.083715    2.224239   16.297857    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.808567    4.472651   16.367348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.506589    2.257350   16.369117    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753471    5.926811   14.216957    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040285    8.165831   14.187156    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322268    5.936950   14.195594    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606417    8.165235   14.188981    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637263    6.687250   16.285187    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342438    8.908216   16.286470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.061077    6.696079   16.282452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323479    1.490025   14.191146    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627312    3.714526   14.203613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247848    4.450131   16.340590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622900    2.228879   16.279721    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186922    5.928540   14.208439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467638    8.163512   14.182570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766713    8.919419   16.266136    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.483264    6.714771   16.283048    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.203512    8.928010   16.268946    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306275    1.220907   20.048051    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105677    2.079252   19.078389    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863986    2.071021   20.860128    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903300    4.287075   19.970844    ( 0.0000,  0.0000,  0.0000)
  52 H      2.759438    3.664576   17.373416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630264    3.572534   20.091338    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955191    4.682860   19.035051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505634    1.272992   20.741434    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232159    3.433931   20.220792    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433029    5.908365   20.797168    ( 0.0000,  0.0000,  0.0000)
  58 H      6.724935    6.658156   20.964329    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789310    8.690398   20.037953    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986648    8.783988   19.012325    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596129    7.820762   20.450980    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968306    8.462090   18.973359    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689331    5.617332   20.434022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609770    7.212539   20.562587    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487078    2.102835   19.990203    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870935    4.251069   19.724451    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096946    8.679293   19.929210    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889114    2.143383   21.049076    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032318    6.784889   21.071204    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810302    8.702872   19.980207    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095457    4.471518   19.989580    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154239    6.421250   20.831712    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:44  -4.91   +inf  -266.306888    3             
iter:   2  14:14:49  -6.27  -3.97  -266.306486    3             
iter:   3  14:15:55  -6.05  -4.12  -266.306264    3             
iter:   4  14:17:00  -6.54  -4.23  -266.306256    2             
iter:   5  14:18:06  -6.48  -4.27  -266.306290    2             
iter:   6  14:19:11  -6.98  -4.53  -266.306246    2             
iter:   7  14:20:17  -6.74  -4.64  -266.306230    2             
iter:   8  14:21:22  -7.61  -4.77  -266.306233    2             

Converged after 8 iterations.

Dipole moment: (27.432646, 26.433881, -1.094812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.983577
Potential:     +456.856165
External:        +0.000000
XC:            -124.803537
Entropy (-ST):   -0.542134
Local:          +10.895783
--------------------------
Free energy:   -266.577300
Extrapolated:  -266.306233

Fermi level: -3.22548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49785    0.23460
  0   295     -3.39013    0.20960
  0   296     -3.36089    0.19870
  0   297     -3.24244    0.13558

  1   294     -3.62945    0.24568
  1   295     -3.50216    0.23521
  1   296     -3.45610    0.22735
  1   297     -3.33260    0.18621



Forces in eV/Ang:
  0 Cu    0.01063    0.00482    0.04441
  1 Cu   -0.00210   -0.00915    0.04474
  2 Cu   -0.01236    0.00456    0.04291
  3 Cu   -0.00372   -0.00495    0.04639
  4 Cu    0.05361   -0.01092   -0.03855
  5 Cu    0.01445    0.01790   -0.03125
  6 Cu    0.01518    0.04946    0.02275
  7 Cu   -0.00822    0.01415   -0.01030
  8 Cu   -0.00457   -0.00373   -0.00972
  9 Cu    0.00627    0.00269   -0.01289
 10 Cu    0.00852   -0.00275   -0.00781
 11 Cu    0.00446    0.00358    0.00552
 12 Cu    0.01919    0.00253   -0.00465
 13 Cu    0.01471   -0.01496   -0.01840
 14 Cu    0.02916    0.01181   -0.01230
 15 Cu    0.00028    0.00733   -0.02306
 16 Cu    0.00140    0.01208    0.03206
 17 Cu   -0.00407    0.00770    0.03462
 18 Cu   -0.00062    0.00463    0.05298
 19 Cu    0.00842    0.00708    0.04123
 20 Cu    0.01453   -0.00418   -0.02887
 21 Cu   -0.00026    0.00076   -0.00319
 22 Cu    0.01665    0.00600    0.00321
 23 Cu    0.00401    0.00615    0.00154
 24 Cu    0.00602    0.00093   -0.00146
 25 Cu    0.00365    0.00399    0.00016
 26 Cu   -0.00008    0.00070   -0.00111
 27 Cu    0.01129   -0.00585   -0.00256
 28 Cu    0.00607   -0.00380   -0.00214
 29 Cu    0.01013   -0.00047   -0.00158
 30 Cu    0.00244   -0.00669    0.05546
 31 Cu    0.00652   -0.00922    0.04007
 32 Cu    0.04359    0.01465    0.01186
 33 Cu   -0.00751   -0.01336   -0.05016
 34 Cu    0.00540    0.00030   -0.00561
 35 Cu    0.00964    0.00596    0.00312
 36 Cu    0.04336   -0.02266    0.02825
 37 Cu   -0.00245   -0.00360   -0.00389
 38 Cu   -0.00112    0.00464    0.05794
 39 Cu   -0.00401   -0.00445    0.04874
 40 Cu    0.00489   -0.02002   -0.01270
 41 Cu    0.02404   -0.03134   -0.00578
 42 Cu    0.02282    0.04631   -0.03290
 43 Cu    0.00392    0.00060    0.00797
 44 Cu    0.00303   -0.00046    0.00204
 45 Cu    0.00916   -0.00725   -0.00598
 46 Cu    0.00710    0.00247    0.00228
 47 Cu   -0.00031   -0.00974   -0.00643
 48 H     0.00577   -0.01012    0.00121
 49 H     0.00691   -0.00029    0.03667
 50 H     0.00619   -0.01087    0.01739
 51 H     0.01219    0.00046   -0.00881
 52 H    -0.39377   -0.08535   -0.21528
 53 H     0.00708    0.00613    0.00305
 54 H    -0.01998    0.00949   -0.00186
 55 H     0.00618   -0.00786    0.01250
 56 H     0.01468    0.00698    0.01945
 57 H    -0.00196    0.00149    0.00429
 58 H    -0.00694   -0.00744   -0.00172
 59 H    -0.00177   -0.00343    0.00335
 60 H     0.00253   -0.01152    0.00954
 61 H    -0.00640   -0.00700    0.00500
 62 H    -0.00119   -0.00454    0.00819
 63 H    -0.00616   -0.01992    0.00186
 64 H    -0.00252   -0.01986    0.01045
 65 O    -0.01395    0.00672   -0.02981
 66 O     0.02890    0.02402    0.03749
 67 O    -0.00183   -0.00657   -0.00117
 68 O     0.01078   -0.00953    0.03842
 69 O    -0.00537   -0.00221   -0.00354
 70 O     0.00260   -0.00010   -0.00052
 71 O     0.00238   -0.00382    0.00437
 72 O     0.00137   -0.01033   -0.00170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.200143    1.499914   14.208965    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475363    3.714059   14.180472    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749802    1.498275   14.207378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035730    3.716546   14.210834    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374468    4.465443   16.282867    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.083206    2.224524   16.298388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807929    4.471961   16.367962    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.505644    2.255593   16.366332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753387    5.926850   14.217472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040352    8.165887   14.187094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.322137    5.937288   14.195578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606246    8.165460   14.188846    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.637108    6.687465   16.285254    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.342231    8.908571   16.286468    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060785    6.695908   16.282618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.323174    1.490392   14.191259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626950    3.714835   14.203321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247745    4.449201   16.339647    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622356    2.229172   16.279570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186904    5.928988   14.208322    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467653    8.163669   14.182654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.767069    8.918598   16.265873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482989    6.714170   16.283485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.202922    8.927363   16.268745    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305733    1.220963   20.048533    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106748    2.079398   19.078102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863759    2.071648   20.861967    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904149    4.286286   19.967920    ( 0.0000,  0.0000,  0.0000)
  52 H      2.764352    3.659080   17.372855    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630826    3.572510   20.091374    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953248    4.683462   19.035099    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505183    1.273773   20.743731    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232538    3.433480   20.221831    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432971    5.908175   20.797443    ( 0.0000,  0.0000,  0.0000)
  58 H      6.724654    6.657421   20.964176    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789718    8.690402   20.038140    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986844    8.782464   19.012360    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595960    7.820822   20.450935    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968297    8.462090   18.973656    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689162    5.616422   20.432928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609286    7.211497   20.563257    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486474    2.103005   19.989770    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871976    4.249544   19.722758    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096868    8.679193   19.929412    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888830    2.144481   21.050261    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031916    6.784567   21.071239    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810694    8.703020   19.980293    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095879    4.471404   19.989286    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153642    6.420008   20.831829    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:06  -4.83   +inf  -266.305778    3             
iter:   2  14:24:12  -5.81  -3.80  -266.305449    2             
iter:   3  14:25:17  -6.49  -3.86  -266.305152    2             
iter:   4  14:26:23  -5.75  -4.10  -266.305098    3             
iter:   5  14:27:28  -6.72  -4.29  -266.305055    2             
iter:   6  14:28:34  -6.71  -4.45  -266.305023    2             
iter:   7  14:29:39  -6.78  -4.62  -266.305012    2             
iter:   8  14:30:44  -7.56  -4.76  -266.305004    2             

Converged after 8 iterations.

Dipole moment: (27.493546, 26.501224, -1.092596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.957319
Potential:     +456.837913
External:        +0.000000
XC:            -124.811160
Entropy (-ST):   -0.542145
Local:          +10.896634
--------------------------
Free energy:   -266.576077
Extrapolated:  -266.305004

Fermi level: -3.22449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49697    0.23462
  0   295     -3.38918    0.20962
  0   296     -3.35977    0.19865
  0   297     -3.24168    0.13571

  1   294     -3.62847    0.24568
  1   295     -3.50128    0.23523
  1   296     -3.45503    0.22733
  1   297     -3.33124    0.18603



Forces in eV/Ang:
  0 Cu    0.01140    0.00472    0.04150
  1 Cu   -0.00198   -0.01015    0.04195
  2 Cu   -0.01252    0.00417    0.04027
  3 Cu   -0.00314   -0.00533    0.04390
  4 Cu    0.05284   -0.01056   -0.03901
  5 Cu    0.01484    0.01826   -0.03295
  6 Cu    0.01502    0.05020    0.02208
  7 Cu   -0.00857    0.01378   -0.01423
  8 Cu   -0.00134   -0.00329   -0.00705
  9 Cu    0.00509    0.00043   -0.01735
 10 Cu    0.00398   -0.00247   -0.00483
 11 Cu    0.00529    0.00351    0.00613
 12 Cu    0.01822    0.00230   -0.00671
 13 Cu    0.01509   -0.01584   -0.02256
 14 Cu    0.03651    0.01545   -0.01871
 15 Cu    0.00355    0.00869   -0.02201
 16 Cu    0.00127    0.01265    0.02979
 17 Cu   -0.00467    0.00806    0.03254
 18 Cu   -0.00045    0.00475    0.05034
 19 Cu    0.00893    0.00770    0.03859
 20 Cu    0.01467   -0.00514   -0.03216
 21 Cu   -0.00008    0.00137   -0.00360
 22 Cu    0.01691    0.00680    0.00295
 23 Cu    0.00458    0.00561    0.00062
 24 Cu    0.00465   -0.00031   -0.00137
 25 Cu    0.00456    0.00163    0.00088
 26 Cu    0.00136   -0.00088   -0.00061
 27 Cu    0.00883   -0.00779   -0.00431
 28 Cu    0.00589   -0.00607   -0.00282
 29 Cu    0.01195   -0.00207   -0.00176
 30 Cu    0.00186   -0.00716    0.05229
 31 Cu    0.00587   -0.00977    0.03716
 32 Cu    0.04346    0.01482    0.00978
 33 Cu   -0.00692   -0.01222   -0.05022
 34 Cu    0.00589    0.00172   -0.00507
 35 Cu    0.01063    0.00645    0.00411
 36 Cu    0.03909   -0.01947    0.02550
 37 Cu   -0.00348   -0.00547   -0.00905
 38 Cu   -0.00116    0.00520    0.05578
 39 Cu   -0.00392   -0.00397    0.04627
 40 Cu    0.00466   -0.02046   -0.01380
 41 Cu    0.02409   -0.03151   -0.00664
 42 Cu    0.02220    0.04627   -0.03286
 43 Cu    0.00220   -0.00145    0.00816
 44 Cu    0.00259    0.00062    0.00299
 45 Cu    0.00507   -0.00580   -0.00742
 46 Cu    0.00787    0.00591   -0.00078
 47 Cu    0.00262   -0.00855   -0.00929
 48 H     0.00265   -0.00391   -0.00035
 49 H    -0.00830   -0.00125    0.00617
 50 H     0.00606   -0.01130    0.01329
 51 H     0.00822    0.00136   -0.00647
 52 H    -0.39636   -0.08704   -0.20944
 53 H     0.00499    0.00334    0.00361
 54 H    -0.01850    0.00829    0.00492
 55 H     0.00863   -0.00635    0.00865
 56 H     0.01392    0.00929    0.01272
 57 H    -0.00109    0.00033    0.00452
 58 H    -0.00740   -0.00704   -0.00130
 59 H    -0.00012   -0.00349    0.00332
 60 H     0.00454   -0.00931    0.00482
 61 H    -0.00551   -0.00612    0.00496
 62 H    -0.00182   -0.00529    0.00253
 63 H    -0.00636   -0.01962    0.00212
 64 H    -0.00335   -0.01836    0.00923
 65 O     0.00695   -0.00089    0.00907
 66 O     0.03174    0.02800    0.04370
 67 O    -0.00158   -0.00440    0.00618
 68 O     0.00950   -0.01513    0.03527
 69 O    -0.00606   -0.00034   -0.00459
 70 O    -0.00156   -0.00022    0.00756
 71 O     0.00438    0.00086   -0.00334
 72 O     0.00365   -0.01320   -0.00241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.199610    1.499887   14.208187    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475312    3.714301   14.180307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750290    1.498125   14.206471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035588    3.716927   14.211058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.374064    4.465978   16.282813    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.082540    2.224790   16.298979    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807381    4.471350   16.368354    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.504659    2.254151   16.363436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753295    5.926918   14.218037    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040415    8.165922   14.187034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321986    5.937652   14.195610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.606043    8.165708   14.188717    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.636860    6.687653   16.285266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341947    8.908941   16.286446    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060487    6.695682   16.282776    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.322794    1.490828   14.191431    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626528    3.715222   14.203009    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247634    4.448137   16.338600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621679    2.229438   16.279293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186839    5.929490   14.208212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467657    8.163834   14.182805    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.767372    8.917633   16.265519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482639    6.713519   16.283919    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.202266    8.926592   16.268440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305137    1.221018   20.049092    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107917    2.079592   19.077766    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863436    2.072383   20.863899    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904969    4.285350   19.964170    ( 0.0000,  0.0000,  0.0000)
  52 H      2.770283    3.651911   17.372244    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631515    3.572500   20.091427    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950886    4.684216   19.035184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504737    1.274677   20.746164    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233041    3.432984   20.222419    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432893    5.907936   20.797813    ( 0.0000,  0.0000,  0.0000)
  58 H      6.724300    6.656491   20.964016    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790196    8.690374   20.038398    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987179    8.780705   19.012486    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595811    7.820957   20.450890    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968290    8.462127   18.973988    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688913    5.615275   20.431458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608678    7.210127   20.564030    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485876    2.103199   19.989479    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873328    4.248080   19.720698    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096798    8.679101   19.929726    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888502    2.145625   21.051947    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031409    6.784173   21.071219    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811126    8.703202   19.980534    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096461    4.471245   19.988859    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152910    6.418433   20.831917    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:21  -4.68   +inf  -266.304909    3             
iter:   2  14:36:27  -5.66  -3.68  -266.304046    3             
iter:   3  14:37:32  -6.29  -3.83  -266.303691    2             
iter:   4  14:38:38  -6.16  -4.00  -266.303505    3             
iter:   5  14:39:43  -6.02  -4.17  -266.303526    2             
iter:   6  14:40:49  -6.87  -4.43  -266.303478    2             
iter:   7  14:41:54  -6.35  -4.48  -266.303456    2             
iter:   8  14:42:59  -7.76  -4.70  -266.303457    2             

Converged after 8 iterations.

Dipole moment: (27.571366, 26.580785, -1.092954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.916118
Potential:     +456.804248
External:        +0.000000
XC:            -124.818819
Entropy (-ST):   -0.542104
Local:          +10.898284
--------------------------
Free energy:   -266.574509
Extrapolated:  -266.303457

Fermi level: -3.22397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49636    0.23461
  0   295     -3.38871    0.20963
  0   296     -3.35925    0.19865
  0   297     -3.24138    0.13585

  1   294     -3.62765    0.24566
  1   295     -3.50093    0.23525
  1   296     -3.45428    0.22728
  1   297     -3.33040    0.18588



Forces in eV/Ang:
  0 Cu    0.01030    0.00521    0.04433
  1 Cu   -0.00214   -0.00934    0.04503
  2 Cu   -0.01217    0.00493    0.04281
  3 Cu   -0.00391   -0.00538    0.04606
  4 Cu    0.05416   -0.00955   -0.03929
  5 Cu    0.01411    0.01696   -0.03422
  6 Cu    0.01421    0.04908    0.02235
  7 Cu   -0.00634    0.01340   -0.01362
  8 Cu   -0.00154   -0.00434   -0.00380
  9 Cu    0.00528    0.00056   -0.01497
 10 Cu    0.00396   -0.00336   -0.00176
 11 Cu    0.00545    0.00055    0.00325
 12 Cu    0.02193   -0.00171   -0.00369
 13 Cu    0.01525   -0.01974   -0.02246
 14 Cu    0.03382    0.02017   -0.01896
 15 Cu    0.00482    0.01077   -0.01263
 16 Cu    0.00133    0.01193    0.03216
 17 Cu   -0.00407    0.00789    0.03468
 18 Cu   -0.00064    0.00444    0.05312
 19 Cu    0.00850    0.00704    0.04139
 20 Cu    0.01429   -0.00378   -0.02984
 21 Cu   -0.00127    0.00132   -0.00149
 22 Cu    0.01631    0.00705    0.00301
 23 Cu    0.00374    0.00619   -0.00189
 24 Cu    0.00622    0.00090   -0.00177
 25 Cu    0.00388    0.00285   -0.00017
 26 Cu   -0.00094   -0.00009   -0.00088
 27 Cu    0.01148   -0.00978   -0.00128
 28 Cu    0.00512   -0.00625   -0.00144
 29 Cu    0.01115   -0.00096   -0.00027
 30 Cu    0.00262   -0.00642    0.05498
 31 Cu    0.00680   -0.00954    0.03983
 32 Cu    0.04179    0.01488    0.01061
 33 Cu   -0.00786   -0.01259   -0.05217
 34 Cu    0.00544   -0.00141   -0.00550
 35 Cu    0.01147    0.00384    0.00525
 36 Cu    0.03840   -0.01450    0.03189
 37 Cu   -0.00068   -0.00702   -0.00553
 38 Cu   -0.00107    0.00434    0.05771
 39 Cu   -0.00411   -0.00420    0.04862
 40 Cu    0.00530   -0.01861   -0.01273
 41 Cu    0.02375   -0.03171   -0.00379
 42 Cu    0.02381    0.04727   -0.03263
 43 Cu    0.00381   -0.00269    0.00988
 44 Cu    0.00287    0.00006    0.00204
 45 Cu    0.00407   -0.00159   -0.00476
 46 Cu    0.00674    0.00246    0.00295
 47 Cu    0.00342   -0.00416   -0.00642
 48 H    -0.00089    0.00215   -0.00150
 49 H    -0.01982   -0.00163   -0.01927
 50 H     0.00544   -0.01055    0.01154
 51 H     0.01268    0.00079   -0.00891
 52 H    -0.39694   -0.08874   -0.20375
 53 H     0.00350   -0.00021    0.00375
 54 H    -0.01924    0.00787    0.00992
 55 H     0.01037   -0.00355    0.00780
 56 H     0.01332    0.01169    0.00762
 57 H    -0.00005   -0.00116    0.00513
 58 H    -0.00829   -0.00715   -0.00094
 59 H     0.00128   -0.00315    0.00374
 60 H     0.00616   -0.00898    0.00335
 61 H    -0.00506   -0.00559    0.00522
 62 H    -0.00215   -0.00535    0.00043
 63 H    -0.00619   -0.01984    0.00234
 64 H    -0.00514   -0.01679    0.00898
 65 O     0.02394   -0.00888    0.03635
 66 O     0.01926    0.03121    0.04104
 67 O    -0.00211   -0.00370    0.00914
 68 O     0.00769   -0.02229    0.03265
 69 O    -0.00620    0.00005   -0.00409
 70 O    -0.00424   -0.00261    0.01175
 71 O     0.00540    0.00486   -0.00831
 72 O     0.00464   -0.01493   -0.00208

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.199003    1.499797   14.207397    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475224    3.714534   14.180038    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750787    1.497898   14.205564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035459    3.717298   14.211263    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373685    4.466497   16.282744    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.081692    2.224967   16.299666    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.806906    4.470940   16.368464    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.503655    2.253129   16.360610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753177    5.927033   14.218610    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040504    8.165958   14.186969    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321799    5.938070   14.195680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605761    8.166000   14.188590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.636558    6.687775   16.285273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341554    8.909331   16.286428    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060171    6.695422   16.282955    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.322316    1.491287   14.191671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626058    3.715650   14.202702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247512    4.447023   16.337570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620903    2.229647   16.278941    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186748    5.930029   14.208147    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467651    8.164000   14.183019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.767593    8.916592   16.265116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482185    6.712751   16.284419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.201553    8.925768   16.268072    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304417    1.221190   20.049717    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108971    2.079839   19.076896    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862984    2.073262   20.865890    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905841    4.284227   19.959322    ( 0.0000,  0.0000,  0.0000)
  52 H      2.777303    3.642728   17.371602    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632330    3.572440   20.091504    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948015    4.685139   19.035411    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504328    1.275787   20.748714    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233684    3.432484   20.222278    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432813    5.907609   20.798309    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723844    6.655325   20.963853    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790785    8.690310   20.038746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987716    8.778692   19.012697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595694    7.821194   20.450848    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968282    8.462211   18.974322    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688574    5.613842   20.429522    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607888    7.208386   20.564918    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485616    2.103270   19.989881    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874810    4.246760   19.718085    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096727    8.679035   19.930230    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888083    2.146696   21.054147    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030776    6.783700   21.071142    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811555    8.703374   19.981040    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097262    4.471109   19.988177    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152028    6.416415   20.831975    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:40  -4.53   +inf  -266.305490    3             
iter:   2  14:49:46  -4.99  -3.44  -266.303968    3             
iter:   3  14:50:51  -5.81  -3.52  -266.301931    2             
iter:   4  14:51:57  -5.73  -3.95  -266.301647    3             
iter:   5  14:53:02  -5.99  -4.12  -266.301734    2             
iter:   6  14:54:07  -6.63  -4.19  -266.301641    2             
iter:   7  14:55:13  -6.12  -4.38  -266.301605    2             
iter:   8  14:56:18  -7.48  -4.60  -266.301586    2             

Converged after 8 iterations.

Dipole moment: (27.666562, 26.669153, -1.091202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.828474
Potential:     +456.721990
External:        +0.000000
XC:            -124.821275
Entropy (-ST):   -0.542147
Local:          +10.897247
--------------------------
Free energy:   -266.572660
Extrapolated:  -266.301586

Fermi level: -3.22367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49612    0.23461
  0   295     -3.38833    0.20961
  0   296     -3.35878    0.19858
  0   297     -3.24130    0.13599

  1   294     -3.62747    0.24567
  1   295     -3.50069    0.23526
  1   296     -3.45384    0.22726
  1   297     -3.32956    0.18562



Forces in eV/Ang:
  0 Cu    0.01181    0.00515    0.04036
  1 Cu   -0.00186   -0.01098    0.04110
  2 Cu   -0.01253    0.00446    0.03915
  3 Cu   -0.00279   -0.00591    0.04262
  4 Cu    0.05332   -0.00938   -0.03997
  5 Cu    0.01485    0.01740   -0.03628
  6 Cu    0.01399    0.05008    0.02128
  7 Cu   -0.00708    0.01299   -0.01919
  8 Cu    0.00367   -0.00274   -0.00115
  9 Cu    0.00327   -0.00149   -0.02089
 10 Cu   -0.00285   -0.00261   -0.00013
 11 Cu    0.00635    0.00064    0.00150
 12 Cu    0.02233   -0.00234   -0.00597
 13 Cu    0.01784   -0.02035   -0.02714
 14 Cu    0.03597    0.02247   -0.02295
 15 Cu    0.00495    0.00350   -0.01650
 16 Cu    0.00097    0.01259    0.02909
 17 Cu   -0.00525    0.00848    0.03206
 18 Cu   -0.00018    0.00450    0.04958
 19 Cu    0.00935    0.00810    0.03795
 20 Cu    0.01433   -0.00543   -0.03471
 21 Cu   -0.00093    0.00233   -0.00229
 22 Cu    0.01661    0.00823    0.00305
 23 Cu    0.00357    0.00526   -0.00443
 24 Cu    0.00340   -0.00073   -0.00341
 25 Cu    0.00534   -0.00067   -0.00187
 26 Cu    0.00204   -0.00281   -0.00180
 27 Cu    0.01011   -0.01176   -0.00369
 28 Cu    0.00593   -0.00879   -0.00124
 29 Cu    0.01216   -0.00214   -0.00138
 30 Cu    0.00151   -0.00703    0.05044
 31 Cu    0.00546   -0.01042    0.03563
 32 Cu    0.04154    0.01512    0.00759
 33 Cu   -0.00722   -0.01110   -0.05224
 34 Cu    0.00646    0.00096   -0.00713
 35 Cu    0.01359    0.00410    0.00485
 36 Cu    0.03217   -0.00960    0.02687
 37 Cu   -0.00059   -0.00843   -0.00704
 38 Cu   -0.00116    0.00514    0.05479
 39 Cu   -0.00376   -0.00345    0.04553
 40 Cu    0.00509   -0.01958   -0.01371
 41 Cu    0.02381   -0.03199   -0.00501
 42 Cu    0.02278    0.04752   -0.03241
 43 Cu    0.00236   -0.00556    0.00883
 44 Cu    0.00204    0.00150    0.00131
 45 Cu   -0.00245   -0.00017   -0.00641
 46 Cu    0.00755    0.00622   -0.00107
 47 Cu    0.00796   -0.00144   -0.00838
 48 H     0.00378   -0.00362   -0.00066
 49 H    -0.01048   -0.00069    0.00834
 50 H     0.00407   -0.01053    0.00908
 51 H     0.01365    0.00156   -0.00636
 52 H    -0.39434   -0.08416   -0.19543
 53 H     0.00352   -0.00029    0.00381
 54 H    -0.02053    0.00918    0.00578
 55 H     0.00999   -0.00739    0.00344
 56 H     0.01149    0.01579    0.00284
 57 H     0.00072   -0.00154    0.00588
 58 H    -0.00907   -0.00653   -0.00077
 59 H    -0.00127   -0.00289    0.00413
 60 H     0.00581   -0.00797    0.01021
 61 H    -0.00491   -0.00520    0.00535
 62 H    -0.00143   -0.00375    0.00554
 63 H    -0.00555   -0.01908    0.00421
 64 H    -0.00525   -0.01503    0.00866
 65 O     0.00636   -0.00165    0.00536
 66 O     0.01750    0.03011    0.04754
 67 O    -0.00180   -0.00536    0.00256
 68 O     0.01137   -0.01958    0.02089
 69 O    -0.00682    0.00048   -0.00436
 70 O    -0.00014   -0.00260    0.00559
 71 O     0.00639    0.00268   -0.00288
 72 O     0.00634   -0.01782   -0.00345

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.198432    1.499671   14.206662    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475045    3.714708   14.179503    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751127    1.497598   14.204713    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035372    3.717657   14.211407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373365    4.466983   16.282610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.080678    2.225032   16.300390    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.806601    4.470860   16.368108    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.502639    2.252468   16.357804    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753027    5.927191   14.219127    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040555    8.165961   14.186862    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321606    5.938471   14.195756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605451    8.166285   14.188448    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.636162    6.687768   16.285216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.341048    8.909693   16.286423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059867    6.695103   16.283134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.321740    1.491836   14.191964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625586    3.716138   14.202398    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247249    4.445973   16.336471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620008    2.229755   16.278467    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186592    5.930542   14.208117    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467613    8.164204   14.183294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.767551    8.915509   16.264619    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481629    6.711940   16.284900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200884    8.924954   16.267584    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303664    1.221371   20.050441    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110086    2.080174   19.076031    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862336    2.074326   20.867879    ( 0.0000,  0.0000,  0.0000)
  51 H      2.906799    4.282882   19.953046    ( 0.0000,  0.0000,  0.0000)
  52 H      2.785583    3.631120   17.370993    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633314    3.572318   20.091617    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944477    4.686308   19.035714    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503956    1.277071   20.751282    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234471    3.432070   20.220971    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432750    5.907160   20.798980    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723238    6.653868   20.963692    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791449    8.690197   20.039219    ( 0.0000,  0.0000,  0.0000)
  60 H      3.988503    8.776405   19.013189    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595621    7.821571   20.450813    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968291    8.462394   18.974779    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688140    5.612061   20.427007    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606861    7.206206   20.565937    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485369    2.103362   19.990415    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876421    4.245613   19.714863    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096665    8.678961   19.930814    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887630    2.147753   21.056671    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029964    6.783138   21.070985    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812077    8.703527   19.981738    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098373    4.470953   19.987301    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150984    6.413750   20.831964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:01:58  -4.40   +inf  -266.302393    3             
iter:   2  15:03:03  -5.41  -3.54  -266.300568    3             
iter:   3  15:04:09  -5.95  -3.70  -266.299857    3             
iter:   4  15:05:14  -5.74  -3.84  -266.299398    3             
iter:   5  15:06:19  -5.59  -4.02  -266.299499    3             
iter:   6  15:07:25  -6.42  -4.24  -266.299356    2             
iter:   7  15:08:30  -5.95  -4.29  -266.299318    2             
iter:   8  15:09:36  -7.56  -4.50  -266.299303    2             

Converged after 8 iterations.

Dipole moment: (27.782549, 26.760485, -1.093244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.852318
Potential:     +456.740389
External:        +0.000000
XC:            -124.817049
Entropy (-ST):   -0.542098
Local:          +10.900724
--------------------------
Free energy:   -266.570352
Extrapolated:  -266.299303

Fermi level: -3.22385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49614    0.23459
  0   295     -3.38850    0.20960
  0   296     -3.35906    0.19862
  0   297     -3.24165    0.13610

  1   294     -3.62734    0.24566
  1   295     -3.50103    0.23528
  1   296     -3.45367    0.22718
  1   297     -3.32929    0.18540



Forces in eV/Ang:
  0 Cu    0.00978    0.00513    0.04557
  1 Cu   -0.00217   -0.00877    0.04660
  2 Cu   -0.01189    0.00478    0.04381
  3 Cu   -0.00414   -0.00517    0.04661
  4 Cu    0.05522   -0.00775   -0.04008
  5 Cu    0.01349    0.01529   -0.03715
  6 Cu    0.01334    0.04909    0.02185
  7 Cu   -0.00423    0.01246   -0.01658
  8 Cu    0.00164   -0.00309    0.00105
  9 Cu    0.00417    0.00097   -0.01453
 10 Cu   -0.00088   -0.00251    0.00152
 11 Cu    0.00543   -0.00246   -0.00173
 12 Cu    0.02542   -0.00788   -0.00062
 13 Cu    0.01878   -0.02203   -0.02503
 14 Cu    0.02593    0.02041   -0.01606
 15 Cu    0.00498   -0.00163   -0.01021
 16 Cu    0.00122    0.01228    0.03342
 17 Cu   -0.00397    0.00734    0.03621
 18 Cu   -0.00067    0.00482    0.05426
 19 Cu    0.00853    0.00622    0.04283
 20 Cu    0.01416   -0.00441   -0.03051
 21 Cu   -0.00239    0.00242    0.00033
 22 Cu    0.01606    0.00880    0.00346
 23 Cu    0.00203    0.00558   -0.00669
 24 Cu    0.00591    0.00060   -0.00343
 25 Cu    0.00412    0.00169   -0.00367
 26 Cu   -0.00115   -0.00218   -0.00194
 27 Cu    0.01375   -0.01152    0.00086
 28 Cu    0.00584   -0.00906    0.00124
 29 Cu    0.01043    0.00031    0.00059
 30 Cu    0.00288   -0.00660    0.05550
 31 Cu    0.00710   -0.00923    0.04046
 32 Cu    0.03960    0.01497    0.01014
 33 Cu   -0.00892   -0.01134   -0.05451
 34 Cu    0.00642   -0.00385   -0.00834
 35 Cu    0.01469    0.00037    0.00522
 36 Cu    0.03130   -0.00502    0.03258
 37 Cu    0.00223   -0.00900    0.00028
 38 Cu   -0.00095    0.00462    0.05825
 39 Cu   -0.00425   -0.00464    0.04980
 40 Cu    0.00592   -0.01790   -0.01146
 41 Cu    0.02292   -0.03277   -0.00088
 42 Cu    0.02456    0.04943   -0.03264
 43 Cu    0.00537   -0.00628    0.01012
 44 Cu    0.00197   -0.00115   -0.00149
 45 Cu   -0.00032    0.00343   -0.00198
 46 Cu    0.00680    0.00170    0.00316
 47 Cu    0.00576    0.00270   -0.00349
 48 H     0.00851   -0.00909    0.00127
 49 H     0.00151    0.00080    0.03920
 50 H     0.00729   -0.01062    0.00826
 51 H     0.00829    0.00128   -0.00509
 52 H    -0.38693   -0.07705   -0.18928
 53 H     0.00666    0.00310    0.00293
 54 H    -0.02408    0.01174   -0.00063
 55 H     0.00748   -0.01443    0.00048
 56 H     0.01000    0.01636    0.00157
 57 H     0.00052   -0.00020    0.00742
 58 H    -0.00965   -0.00679   -0.00085
 59 H    -0.00257   -0.00255    0.00488
 60 H     0.00618   -0.00832    0.01447
 61 H    -0.00524   -0.00549    0.00552
 62 H    -0.00120   -0.00319    0.00841
 63 H    -0.00605   -0.02102    0.00466
 64 H    -0.00217   -0.01930    0.01116
 65 O    -0.00816    0.00432   -0.02594
 66 O     0.01529    0.02786    0.03105
 67 O    -0.00151   -0.00642   -0.00066
 68 O     0.01021   -0.01394    0.01342
 69 O    -0.00604   -0.00339   -0.00318
 70 O     0.00182   -0.00703    0.00297
 71 O     0.00149   -0.00378    0.00467
 72 O     0.00394   -0.00852   -0.00495

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.197851    1.499497   14.206058    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474795    3.714884   14.178841    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751342    1.497225   14.203988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035316    3.717914   14.211401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373224    4.467285   16.282551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.079510    2.224936   16.301238    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.806249    4.471129   16.367390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.501619    2.252084   16.355207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752801    5.927413   14.219511    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040634    8.165969   14.186709    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321376    5.938918   14.195791    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605023    8.166580   14.188286    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.635773    6.687627   16.285209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.340412    8.910022   16.286504    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059545    6.694800   16.283366    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.321056    1.492358   14.192290    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625160    3.716595   14.202118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.246841    4.445133   16.335491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.619055    2.229737   16.278065    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186446    5.931000   14.208173    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467535    8.164383   14.183559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.767270    8.914497   16.264148    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480951    6.710976   16.285472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.200212    8.924277   16.267095    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303015    1.221417   20.051325    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111578    2.080651   19.076038    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861556    2.075598   20.869841    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907701    4.281264   19.945051    ( 0.0000,  0.0000,  0.0000)
  52 H      2.795135    3.616940   17.370356    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634593    3.572221   20.091750    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940072    4.687835   19.035930    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503560    1.278367   20.753770    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235392    3.431755   20.218153    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432703    5.906607   20.799900    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722438    6.652063   20.963529    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792162    8.690028   20.039857    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989592    8.773820   19.014132    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595585    7.822103   20.450788    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968327    8.462708   18.975456    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687588    5.609813   20.423795    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605646    7.203382   20.567174    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484750    2.103646   19.990246    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878141    4.244653   19.710456    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096623    8.678851   19.931401    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887102    2.148967   21.059317    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028964    6.782364   21.070762    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812760    8.703529   19.982588    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099722    4.470598   19.986401    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149678    6.410571   20.831828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:15  -4.28   +inf  -266.303087    3             
iter:   2  15:16:21  -4.76  -3.33  -266.300659    3             
iter:   3  15:17:26  -5.60  -3.39  -266.297154    2             
iter:   4  15:18:31  -5.19  -3.84  -266.296790    3             
iter:   5  15:19:37  -6.11  -4.02  -266.296744    2             
iter:   6  15:20:42  -6.15  -4.11  -266.296583    2             
iter:   7  15:21:48  -6.04  -4.32  -266.296575    2             
iter:   8  15:22:53  -7.18  -4.47  -266.296554    2             
iter:   9  15:23:59  -6.51  -4.50  -266.296516    2             
iter:  10  15:25:04  -7.89  -4.76  -266.296516    2             

Converged after 10 iterations.

Dipole moment: (27.912286, 26.848847, -1.091446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.946869
Potential:     +456.834440
External:        +0.000000
XC:            -124.813009
Entropy (-ST):   -0.542116
Local:          +10.899980
--------------------------
Free energy:   -266.567574
Extrapolated:  -266.296516

Fermi level: -3.22321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49547    0.23459
  0   295     -3.38775    0.20957
  0   296     -3.35846    0.19863
  0   297     -3.24120    0.13621

  1   294     -3.62681    0.24566
  1   295     -3.50044    0.23529
  1   296     -3.45282    0.22714
  1   297     -3.32789    0.18504



Forces in eV/Ang:
  0 Cu    0.01066    0.00531    0.04318
  1 Cu   -0.00201   -0.00973    0.04420
  2 Cu   -0.01219    0.00471    0.04154
  3 Cu   -0.00363   -0.00534    0.04474
  4 Cu    0.05439   -0.00876   -0.04139
  5 Cu    0.01383    0.01588   -0.03916
  6 Cu    0.01364    0.04883    0.02032
  7 Cu   -0.00469    0.01226   -0.02064
  8 Cu    0.00420   -0.00121    0.00128
  9 Cu    0.00374   -0.00095   -0.01698
 10 Cu   -0.00458   -0.00047    0.00276
 11 Cu    0.00494   -0.00286    0.00138
 12 Cu    0.01950   -0.00855   -0.00447
 13 Cu    0.01690   -0.01652   -0.03040
 14 Cu    0.02909    0.00894   -0.01421
 15 Cu    0.01033   -0.01585   -0.02096
 16 Cu    0.00104    0.01262    0.03091
 17 Cu   -0.00464    0.00769    0.03433
 18 Cu   -0.00058    0.00462    0.05141
 19 Cu    0.00916    0.00682    0.04003
 20 Cu    0.01433   -0.00480   -0.03415
 21 Cu   -0.00205    0.00306   -0.00082
 22 Cu    0.01663    0.00956    0.00346
 23 Cu    0.00307    0.00496   -0.00652
 24 Cu    0.00408   -0.00018   -0.00257
 25 Cu    0.00509   -0.00078   -0.00201
 26 Cu    0.00045   -0.00411   -0.00101
 27 Cu    0.00914   -0.01031   -0.00433
 28 Cu    0.00558   -0.01334   -0.00314
 29 Cu    0.01304   -0.00050   -0.00274
 30 Cu    0.00234   -0.00686    0.05269
 31 Cu    0.00646   -0.00972    0.03795
 32 Cu    0.03911    0.01555    0.00894
 33 Cu   -0.00883   -0.01097   -0.05515
 34 Cu    0.00724   -0.00310   -0.00907
 35 Cu    0.01535   -0.00015    0.00506
 36 Cu    0.02345   -0.00337    0.02002
 37 Cu   -0.00157   -0.00922   -0.00901
 38 Cu   -0.00085    0.00484    0.05625
 39 Cu   -0.00419   -0.00436    0.04714
 40 Cu    0.00545   -0.01766   -0.01176
 41 Cu    0.02289   -0.03174   -0.00153
 42 Cu    0.02321    0.04932   -0.03367
 43 Cu    0.00308   -0.00727    0.00899
 44 Cu    0.00087   -0.00095   -0.00236
 45 Cu   -0.00181    0.00482   -0.00541
 46 Cu    0.00844    0.00934   -0.00585
 47 Cu    0.00634    0.00171   -0.00974
 48 H     0.00444    0.00002   -0.00093
 49 H    -0.01771   -0.00110    0.00094
 50 H     0.01259   -0.01268    0.00405
 51 H     0.00354    0.00409    0.00738
 52 H    -0.37678   -0.05845   -0.18020
 53 H     0.00403    0.00050    0.00260
 54 H    -0.01936    0.00825    0.00904
 55 H     0.00825   -0.01778   -0.00437
 56 H     0.00702    0.01595    0.00506
 57 H     0.00179   -0.00151    0.00685
 58 H    -0.00919   -0.00534   -0.00164
 59 H     0.00001   -0.00219    0.00314
 60 H     0.00673   -0.00371    0.00525
 61 H    -0.00560   -0.00640    0.00445
 62 H    -0.00225   -0.00537    0.00040
 63 H    -0.00464   -0.01705    0.01039
 64 H    -0.00195   -0.01213    0.00865
 65 O     0.01603   -0.00455    0.01964
 66 O     0.02305    0.03125    0.02872
 67 O     0.00149    0.00081    0.00822
 68 O     0.00566   -0.01168   -0.00484
 69 O    -0.00794    0.00070   -0.00482
 70 O    -0.00379   -0.00691    0.01179
 71 O     0.00112    0.00214   -0.00797
 72 O     0.00911   -0.01615   -0.00743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.197348    1.499336   14.205635    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474450    3.714999   14.177942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751270    1.496841   14.203486    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035291    3.718030   14.211330    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373135    4.467340   16.282461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.078096    2.224844   16.302087    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.805982    4.471462   16.366271    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.500791    2.251557   16.352519    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752524    5.927704   14.219725    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040685    8.165962   14.186529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.321139    5.939338   14.195832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604506    8.166823   14.188136    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.635252    6.687365   16.285084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.339611    8.910175   16.286548    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059308    6.694509   16.283549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.320271    1.492875   14.192636    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624835    3.716997   14.201877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.246023    4.444626   16.334274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617905    2.229565   16.277446    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.186238    5.931350   14.208308    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467370    8.164541   14.183783    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.766641    8.913650   16.263605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480197    6.710113   16.285838    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.199562    8.923754   16.266394    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302379    1.221613   20.052326    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112849    2.081242   19.075851    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860797    2.077062   20.871637    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908354    4.279379   19.935175    ( 0.0000,  0.0000,  0.0000)
  52 H      2.806220    3.600221   17.369716    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636174    3.572071   20.091900    ( 0.0000,  0.0000,  0.0000)
  54 H      0.934729    4.689696   19.036365    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503160    1.279570   20.755988    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236384    3.431525   20.213388    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432727    5.905880   20.801118    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721398    6.649856   20.963337    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793030    8.689784   20.040642    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991086    8.771052   19.015331    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595577    7.822798   20.450736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968363    8.463108   18.976133    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686940    5.607098   20.419848    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604198    7.199964   20.568597    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484512    2.103871   19.990765    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880295    4.244120   19.704474    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096713    8.678945   19.932293    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886321    2.150490   21.061419    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027653    6.781465   21.070388    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813452    8.703339   19.983939    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101385    4.470193   19.985022    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148211    6.406448   20.831442    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:35  -4.23   +inf  -266.294935    3             
iter:   2  15:30:40  -5.55  -3.60  -266.293977    3             
iter:   3  15:31:45  -5.92  -3.70  -266.293661    3             
iter:   4  15:32:51  -5.87  -3.78  -266.293384    3             
iter:   5  15:33:56  -5.71  -3.90  -266.293347    3             
iter:   6  15:35:01  -6.29  -4.07  -266.293231    3             
iter:   7  15:36:07  -6.04  -4.22  -266.293172    3             
iter:   8  15:37:12  -7.18  -4.41  -266.293141    2             
iter:   9  15:38:18  -6.32  -4.43  -266.293154    2             
iter:  10  15:39:23  -7.44  -4.70  -266.293127    2             

Converged after 10 iterations.

Dipole moment: (28.074335, 26.932184, -1.091024) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.954595
Potential:     +456.839073
External:        +0.000000
XC:            -124.805412
Entropy (-ST):   -0.542137
Local:          +10.898876
--------------------------
Free energy:   -266.564196
Extrapolated:  -266.293127

Fermi level: -3.22308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49537    0.23459
  0   295     -3.38746    0.20951
  0   296     -3.35834    0.19864
  0   297     -3.24121    0.13631

  1   294     -3.62659    0.24566
  1   295     -3.50043    0.23531
  1   296     -3.45240    0.22708
  1   297     -3.32696    0.18466



Forces in eV/Ang:
  0 Cu    0.01079    0.00524    0.04264
  1 Cu   -0.00190   -0.00980    0.04373
  2 Cu   -0.01217    0.00461    0.04080
  3 Cu   -0.00355   -0.00544    0.04408
  4 Cu    0.05476   -0.00878   -0.04328
  5 Cu    0.01341    0.01526   -0.04156
  6 Cu    0.01377    0.04857    0.01831
  7 Cu   -0.00426    0.01191   -0.02356
  8 Cu    0.00406   -0.00022    0.00156
  9 Cu    0.00321    0.00087   -0.01342
 10 Cu   -0.00495    0.00005    0.00120
 11 Cu    0.00473   -0.00269    0.00095
 12 Cu    0.01875   -0.00926   -0.00336
 13 Cu    0.01808   -0.01386   -0.03090
 14 Cu    0.01996   -0.00002   -0.00508
 15 Cu    0.00733   -0.02696   -0.02592
 16 Cu    0.00081    0.01285    0.03025
 17 Cu   -0.00493    0.00771    0.03396
 18 Cu   -0.00035    0.00477    0.05079
 19 Cu    0.00934    0.00673    0.03932
 20 Cu    0.01424   -0.00510   -0.03659
 21 Cu   -0.00240    0.00371   -0.00178
 22 Cu    0.01686    0.01037    0.00324
 23 Cu    0.00241    0.00383   -0.00632
 24 Cu    0.00248   -0.00026   -0.00190
 25 Cu    0.00570   -0.00299   -0.00154
 26 Cu    0.00205   -0.00553   -0.00006
 27 Cu    0.01023   -0.00968   -0.00299
 28 Cu    0.00676   -0.01564   -0.00286
 29 Cu    0.01215   -0.00087   -0.00281
 30 Cu    0.00220   -0.00700    0.05156
 31 Cu    0.00629   -0.00985    0.03713
 32 Cu    0.03823    0.01576    0.00833
 33 Cu   -0.00969   -0.01077   -0.05726
 34 Cu    0.00857   -0.00442   -0.01013
 35 Cu    0.01587   -0.00155    0.00510
 36 Cu    0.01923   -0.00174    0.01608
 37 Cu   -0.00006   -0.00766   -0.00723
 38 Cu   -0.00083    0.00501    0.05556
 39 Cu   -0.00409   -0.00434    0.04639
 40 Cu    0.00561   -0.01737   -0.01168
 41 Cu    0.02234   -0.03163   -0.00175
 42 Cu    0.02284    0.05050   -0.03538
 43 Cu    0.00343   -0.00781    0.00874
 44 Cu   -0.00038   -0.00242   -0.00381
 45 Cu   -0.00152    0.00369   -0.00365
 46 Cu    0.00819    0.01100   -0.00706
 47 Cu    0.00532    0.00064   -0.00805
 48 H     0.00593   -0.00108   -0.00123
 49 H    -0.01775   -0.00160    0.00433
 50 H     0.00950   -0.01292    0.00373
 51 H     0.01946    0.00622    0.00964
 52 H    -0.36046   -0.03804   -0.17088
 53 H     0.00360   -0.00063    0.00125
 54 H    -0.02067    0.00888    0.00465
 55 H     0.01052   -0.01462   -0.00433
 56 H     0.00645    0.01501    0.00970
 57 H     0.00052    0.00104    0.00800
 58 H    -0.00961   -0.00567   -0.00309
 59 H    -0.00223   -0.00177    0.00277
 60 H     0.00513   -0.00272    0.01084
 61 H    -0.00604   -0.00658    0.00420
 62 H    -0.00121   -0.00390    0.00657
 63 H    -0.00659   -0.02005    0.01177
 64 H     0.00209   -0.01401    0.00999
 65 O     0.01227   -0.00185    0.01206
 66 O    -0.00163    0.02716    0.01545
 67 O    -0.00009   -0.00193   -0.00030
 68 O     0.00698   -0.01653   -0.02201
 69 O    -0.00467   -0.00007   -0.00505
 70 O     0.00075   -0.00830    0.00321
 71 O     0.00086    0.00238   -0.00089
 72 O     0.01154   -0.00366   -0.00566

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.196936    1.499237   14.205437    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473989    3.715126   14.176909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750854    1.496480   14.203199    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035305    3.717994   14.211186    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373119    4.467092   16.282385    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.076480    2.224874   16.302926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.805492    4.471540   16.365042    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.500079    2.250412   16.349524    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752173    5.928040   14.219746    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040642    8.165948   14.186349    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320930    5.939639   14.195900    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603954    8.166950   14.188041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.634648    6.686996   16.284872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.338680    8.910035   16.286565    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059163    6.694238   16.283668    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319438    1.493337   14.192963    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624677    3.717288   14.201701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.244626    4.444575   16.332687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616592    2.229287   16.276661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185980    5.931547   14.208538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467055    8.164621   14.183895    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.765631    8.912981   16.263062    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479374    6.709475   16.285908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.198908    8.923381   16.265516    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301841    1.221950   20.053440    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113816    2.081939   19.075604    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859963    2.078726   20.873279    ( 0.0000,  0.0000,  0.0000)
  51 H      2.909349    4.277246   19.923090    ( 0.0000,  0.0000,  0.0000)
  52 H      2.819005    3.581466   17.368969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638118    3.571821   20.092015    ( 0.0000,  0.0000,  0.0000)
  54 H      0.928215    4.691982   19.036878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502863    1.280783   20.757934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237436    3.431334   20.206444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432788    5.905056   20.802741    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720041    6.647153   20.963048    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793990    8.689447   20.041582    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992993    8.768152   19.017062    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595573    7.823667   20.450643    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968440    8.463659   18.977053    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686106    5.603686   20.415060    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602644    7.195744   20.570296    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484594    2.104142   19.991794    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882001    4.244028   19.696223    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096895    8.679164   19.933194    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885301    2.152204   21.062121    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026098    6.780389   21.069814    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814339    8.702865   19.985533    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103435    4.469742   19.983343    ( 0.0000,  0.0000,  0.0000)
  72 O      5.146658    6.401692   20.830817    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:51  -4.08   +inf  -266.293007    3             
iter:   2  15:43:57  -5.40  -3.46  -266.290561    3             
iter:   3  15:45:02  -5.32  -3.65  -266.289536    3             
iter:   4  15:46:07  -5.56  -3.81  -266.289610    3             
iter:   5  15:47:13  -5.71  -3.83  -266.289547    3             
iter:   6  15:48:18  -6.07  -3.95  -266.289215    3             
iter:   7  15:49:23  -5.90  -4.17  -266.289192    3             
iter:   8  15:50:29  -7.11  -4.34  -266.289153    2             
iter:   9  15:51:34  -6.53  -4.41  -266.289110    2             
iter:  10  15:52:40  -7.20  -4.59  -266.289102    2             
iter:  11  15:53:45  -7.33  -4.72  -266.289122    2             
iter:  12  15:54:50  -7.50  -4.82  -266.289108    2             

Converged after 12 iterations.

Dipole moment: (28.256778, 27.013407, -1.090059) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.991129
Potential:     +456.872812
External:        +0.000000
XC:            -124.798147
Entropy (-ST):   -0.542099
Local:          +10.898405
--------------------------
Free energy:   -266.560158
Extrapolated:  -266.289108

Fermi level: -3.22210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49426    0.23457
  0   295     -3.38623    0.20943
  0   296     -3.35735    0.19864
  0   297     -3.24034    0.13637

  1   294     -3.62550    0.24565
  1   295     -3.49954    0.23532
  1   296     -3.45110    0.22701
  1   297     -3.32514    0.18425



Forces in eV/Ang:
  0 Cu    0.01069    0.00515    0.04294
  1 Cu   -0.00192   -0.00946    0.04423
  2 Cu   -0.01200    0.00445    0.04092
  3 Cu   -0.00360   -0.00520    0.04434
  4 Cu    0.05521   -0.00899   -0.04321
  5 Cu    0.01308    0.01518   -0.04188
  6 Cu    0.01371    0.04836    0.01777
  7 Cu   -0.00427    0.01196   -0.02399
  8 Cu    0.00334   -0.00029    0.00001
  9 Cu    0.00454    0.00099   -0.00965
 10 Cu   -0.00289   -0.00035   -0.00240
 11 Cu    0.00374   -0.00283   -0.00050
 12 Cu    0.01558   -0.00942   -0.00014
 13 Cu    0.01741   -0.01412   -0.02777
 14 Cu    0.01265   -0.01038    0.00550
 15 Cu    0.00368   -0.03680   -0.02782
 16 Cu    0.00070    0.01318    0.03056
 17 Cu   -0.00513    0.00734    0.03435
 18 Cu   -0.00025    0.00498    0.05115
 19 Cu    0.00958    0.00628    0.03945
 20 Cu    0.01384   -0.00551   -0.03712
 21 Cu   -0.00273    0.00400   -0.00150
 22 Cu    0.01677    0.01078    0.00406
 23 Cu    0.00319    0.00209   -0.00536
 24 Cu    0.00045    0.00108   -0.00072
 25 Cu    0.00443   -0.00478   -0.00242
 26 Cu    0.00278   -0.00513    0.00014
 27 Cu    0.01070   -0.00658    0.00150
 28 Cu    0.00678   -0.01488   -0.00070
 29 Cu    0.00908   -0.00019   -0.00094
 30 Cu    0.00218   -0.00728    0.05098
 31 Cu    0.00640   -0.00954    0.03702
 32 Cu    0.03745    0.01610    0.00973
 33 Cu   -0.01030   -0.01092   -0.05813
 34 Cu    0.00857   -0.00631   -0.01041
 35 Cu    0.01435   -0.00429    0.00328
 36 Cu    0.01518   -0.00373    0.01185
 37 Cu    0.00197   -0.00868   -0.00307
 38 Cu   -0.00078    0.00525    0.05554
 39 Cu   -0.00415   -0.00470    0.04624
 40 Cu    0.00561   -0.01719   -0.01060
 41 Cu    0.02205   -0.03144   -0.00086
 42 Cu    0.02268    0.05137   -0.03638
 43 Cu    0.00410   -0.00713    0.00621
 44 Cu   -0.00036   -0.00154   -0.00511
 45 Cu    0.00131    0.00229    0.00054
 46 Cu    0.00957    0.01375   -0.00564
 47 Cu    0.00351    0.00012   -0.00325
 48 H     0.01130   -0.00735   -0.00097
 49 H    -0.00501   -0.00153    0.03798
 50 H     0.00882   -0.01419    0.00242
 51 H     0.00602    0.01178    0.02034
 52 H    -0.34160   -0.01664   -0.15924
 53 H     0.00410    0.00097   -0.00066
 54 H    -0.02006    0.00822    0.00342
 55 H     0.00841   -0.02215   -0.00895
 56 H     0.00016    0.02795    0.00578
 57 H     0.00053    0.00080    0.00723
 58 H    -0.00637   -0.00525   -0.00496
 59 H    -0.00057   -0.00153    0.00131
 60 H     0.00426   -0.00077    0.00610
 61 H    -0.00524   -0.00543    0.00285
 62 H    -0.00112   -0.00448    0.00276
 63 H    -0.00282   -0.01134    0.01851
 64 H     0.00149   -0.00689    0.00778
 65 O    -0.00643    0.00625   -0.02645
 66 O     0.01759    0.00058   -0.01299
 67 O    -0.00173   -0.00516    0.00444
 68 O     0.00823   -0.00457   -0.02530
 69 O    -0.00530    0.00224   -0.00188
 70 O    -0.00186   -0.01165    0.00619
 71 O    -0.00723    0.00096    0.00295
 72 O     0.01277   -0.01041   -0.00506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.196589    1.499212   14.205410    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473480    3.715281   14.175882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750165    1.496138   14.202989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035333    3.717800   14.210921    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.373095    4.466531   16.282465    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.074667    2.225019   16.303873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.804500    4.470937   16.364118    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.499338    2.248160   16.346092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751791    5.928360   14.219595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040415    8.165995   14.186220    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320708    5.939736   14.195954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603402    8.166972   14.188012    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.634012    6.686656   16.284760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.337631    8.909620   16.286650    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.059014    6.694043   16.283791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318574    1.493660   14.193242    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624668    3.717345   14.201528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.242508    4.444922   16.330588    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615203    2.228861   16.275891    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185709    5.931606   14.208775    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466585    8.164664   14.183827    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764358    8.912465   16.262714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.478573    6.709246   16.285711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.198177    8.923161   16.264656    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301680    1.222170   20.054672    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114956    2.082741   19.076806    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859061    2.080519   20.874804    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910126    4.275074   19.909089    ( 0.0000,  0.0000,  0.0000)
  52 H      2.833488    3.561589   17.367977    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640499    3.571536   20.092003    ( 0.0000,  0.0000,  0.0000)
  54 H      0.920428    4.694710   19.037420    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502618    1.281644   20.759480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238263    3.431758   20.197026    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432902    5.904128   20.804783    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718457    6.643919   20.962564    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795127    8.688997   20.042626    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995305    8.765230   19.019166    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595587    7.824754   20.450452    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968560    8.464327   18.978067    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685236    5.599866   20.409673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600960    7.190939   20.572206    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484237    2.104822   19.991698    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884114    4.243360   19.684487    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097099    8.679363   19.934303    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884100    2.154660   21.061115    ( 0.0000,  0.0000,  0.0000)
  69 O      0.024235    6.779229   21.069149    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815327    8.701930   19.987519    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105565    4.469179   19.981484    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145099    6.395942   20.829932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:15  -3.97   +inf  -266.288700    3             
iter:   2  15:59:20  -5.24  -3.43  -266.286644    3             
iter:   3  16:00:25  -5.56  -3.54  -266.285990    3             
iter:   4  16:01:31  -5.44  -3.59  -266.285301    3             
iter:   5  16:02:36  -5.41  -3.78  -266.285220    3             
iter:   6  16:03:42  -5.98  -3.93  -266.284995    3             
iter:   7  16:04:47  -5.74  -4.08  -266.284897    3             
iter:   8  16:05:53  -6.87  -4.28  -266.284836    2             
iter:   9  16:06:58  -6.01  -4.29  -266.284852    2             
iter:  10  16:08:04  -7.10  -4.49  -266.284798    2             
iter:  11  16:09:10  -7.31  -4.58  -266.284814    2             
iter:  12  16:10:15  -7.41  -4.78  -266.284803    2             

Converged after 12 iterations.

Dipole moment: (28.454038, 27.094780, -1.086720) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.978476
Potential:     +456.868501
External:        +0.000000
XC:            -124.803518
Entropy (-ST):   -0.542048
Local:          +10.899714
--------------------------
Free energy:   -266.555827
Extrapolated:  -266.284803

Fermi level: -3.21932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49134    0.23455
  0   295     -3.38324    0.20935
  0   296     -3.35461    0.19865
  0   297     -3.23774    0.13648

  1   294     -3.62247    0.24564
  1   295     -3.49684    0.23533
  1   296     -3.44800    0.22694
  1   297     -3.32141    0.18379



Forces in eV/Ang:
  0 Cu    0.01048    0.00522    0.04324
  1 Cu   -0.00188   -0.00933    0.04467
  2 Cu   -0.01179    0.00447    0.04111
  3 Cu   -0.00373   -0.00515    0.04451
  4 Cu    0.05539   -0.00931   -0.04351
  5 Cu    0.01220    0.01508   -0.04292
  6 Cu    0.01413    0.04780    0.01673
  7 Cu   -0.00432    0.01203   -0.02499
  8 Cu    0.00128   -0.00164   -0.00429
  9 Cu    0.00611    0.00174   -0.00525
 10 Cu    0.00158   -0.00143   -0.00835
 11 Cu    0.00309   -0.00203   -0.00099
 12 Cu    0.01117   -0.00898    0.00062
 13 Cu    0.02092   -0.01626   -0.02690
 14 Cu    0.00524   -0.01394    0.01063
 15 Cu   -0.00558   -0.03770   -0.02973
 16 Cu    0.00066    0.01332    0.03075
 17 Cu   -0.00519    0.00708    0.03489
 18 Cu   -0.00021    0.00498    0.05146
 19 Cu    0.00979    0.00596    0.03951
 20 Cu    0.01371   -0.00588   -0.03752
 21 Cu   -0.00300    0.00428   -0.00169
 22 Cu    0.01703    0.01120    0.00493
 23 Cu    0.00424   -0.00062   -0.00309
 24 Cu   -0.00089    0.00164   -0.00003
 25 Cu    0.00342   -0.00610   -0.00281
 26 Cu    0.00343   -0.00526   -0.00054
 27 Cu    0.01058   -0.00366    0.00352
 28 Cu    0.00710   -0.01159    0.00047
 29 Cu    0.00572   -0.00239   -0.00189
 30 Cu    0.00221   -0.00735    0.05038
 31 Cu    0.00653   -0.00942    0.03695
 32 Cu    0.03707    0.01631    0.01104
 33 Cu   -0.01099   -0.01134   -0.05955
 34 Cu    0.00823   -0.00781   -0.01013
 35 Cu    0.01102   -0.00611    0.00045
 36 Cu    0.01644   -0.00958    0.01038
 37 Cu    0.00339   -0.00855    0.00135
 38 Cu   -0.00071    0.00537    0.05552
 39 Cu   -0.00431   -0.00485    0.04622
 40 Cu    0.00541   -0.01710   -0.00967
 41 Cu    0.02144   -0.03113   -0.00062
 42 Cu    0.02211    0.05242   -0.03792
 43 Cu    0.00439   -0.00502    0.00197
 44 Cu   -0.00043   -0.00071   -0.00679
 45 Cu    0.00642   -0.00086    0.00238
 46 Cu    0.01053    0.01189   -0.00515
 47 Cu    0.00008   -0.00179    0.00042
 48 H    -0.00095    0.01181   -0.00534
 49 H    -0.03401   -0.00486   -0.03270
 50 H     0.01315   -0.01393   -0.00053
 51 H     0.02714    0.01739    0.01703
 52 H    -0.32254    0.00069   -0.14508
 53 H     0.00039   -0.00443   -0.00232
 54 H    -0.01854    0.00559    0.01277
 55 H     0.01225   -0.01248   -0.00798
 56 H     0.00474    0.02289    0.00837
 57 H    -0.00050    0.00235    0.00746
 58 H    -0.00253   -0.00532   -0.00686
 59 H    -0.00102   -0.00152    0.00093
 60 H     0.00328    0.00000    0.00594
 61 H    -0.00607   -0.00621    0.00335
 62 H    -0.00067   -0.00390    0.00171
 63 H    -0.00166   -0.01017    0.01903
 64 H     0.00606   -0.00953    0.00860
 65 O     0.03952   -0.01251    0.05557
 66 O    -0.01541   -0.00126   -0.05114
 67 O    -0.00320   -0.00405    0.00428
 68 O    -0.00289   -0.01351   -0.02630
 69 O    -0.00453    0.00280    0.00024
 70 O    -0.00041   -0.01056    0.00276
 71 O    -0.00830    0.00997   -0.00417
 72 O     0.00922   -0.00055   -0.00163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.196214    1.499210   14.205353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473011    3.715510   14.175042    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749411    1.495782   14.202579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035359    3.717491   14.210515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372904    4.465684   16.282746    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.072866    2.225177   16.304939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.802692    4.469535   16.363644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498130    2.244693   16.342078    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751440    5.928551   14.219363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039935    8.166147   14.186176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320440    5.939560   14.195967    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602883    8.166882   14.188018    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.633372    6.686493   16.284847    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.336497    8.909069   16.286862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058734    6.693851   16.283869    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317688    1.493769   14.193464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624687    3.717082   14.201236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.239767    4.445407   16.327953    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613814    2.228294   16.275351    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185454    5.931618   14.208829    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465957    8.164718   14.183482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763068    8.911983   16.262660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477868    6.709409   16.285249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.197212    8.923025   16.263984    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301392    1.223157   20.055808    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114870    2.083483   19.076316    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858342    2.082414   20.876213    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911679    4.273127   19.893028    ( 0.0000,  0.0000,  0.0000)
  52 H      2.849647    3.541455   17.366628    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643192    3.570964   20.091763    ( 0.0000,  0.0000,  0.0000)
  54 H      0.911312    4.697799   19.038425    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502663    1.282521   20.760790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239052    3.432648   20.185331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433034    5.903175   20.807297    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716782    6.640104   20.961768    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796434    8.688402   20.043759    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997999    8.762358   19.021665    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595555    7.826002   20.450190    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968739    8.465117   18.979126    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684374    5.595622   20.403749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599365    7.185373   20.574389    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485587    2.105065   19.994228    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885163    4.242078   19.667576    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097256    8.679571   19.935617    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882232    2.157472   21.058231    ( 0.0000,  0.0000,  0.0000)
  69 O      0.022063    6.778015   21.068477    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816488    8.700546   19.989764    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107731    4.468926   19.979076    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143429    6.389593   20.828900    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:59  -3.84   +inf  -266.289333    3             
iter:   2  16:13:04  -4.80  -3.25  -266.285908    3             
iter:   3  16:14:10  -5.42  -3.36  -266.283579    3             
iter:   4  16:15:15  -5.28  -3.52  -266.282497    3             
iter:   5  16:16:21  -5.25  -3.71  -266.282460    3             
iter:   6  16:17:26  -5.96  -3.80  -266.282180    3             
iter:   7  16:18:32  -5.59  -3.97  -266.281963    3             
iter:   8  16:19:37  -6.63  -4.21  -266.281889    2             
iter:   9  16:20:43  -6.00  -4.20  -266.281923    2             
iter:  10  16:21:48  -7.07  -4.44  -266.281864    2             
iter:  11  16:22:53  -7.07  -4.51  -266.281891    2             
iter:  12  16:23:59  -7.22  -4.65  -266.281865    2             
iter:  13  16:25:04  -7.73  -4.86  -266.281869    2             

Converged after 13 iterations.

Dipole moment: (28.673725, 27.176334, -1.082031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.929773
Potential:     +456.812003
External:        +0.000000
XC:            -124.789730
Entropy (-ST):   -0.541958
Local:          +10.896610
--------------------------
Free energy:   -266.552848
Extrapolated:  -266.281869

Fermi level: -3.21525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48704    0.23452
  0   295     -3.37912    0.20934
  0   296     -3.35049    0.19863
  0   297     -3.23404    0.13671

  1   294     -3.61791    0.24562
  1   295     -3.49288    0.23535
  1   296     -3.44356    0.22687
  1   297     -3.31632    0.18329



Forces in eV/Ang:
  0 Cu    0.01063    0.00520    0.04409
  1 Cu   -0.00160   -0.00934    0.04596
  2 Cu   -0.01180    0.00440    0.04179
  3 Cu   -0.00371   -0.00524    0.04506
  4 Cu    0.05624   -0.00881   -0.04393
  5 Cu    0.01146    0.01462   -0.04527
  6 Cu    0.01419    0.04733    0.01571
  7 Cu   -0.00367    0.01157   -0.02642
  8 Cu   -0.00271   -0.00307   -0.00946
  9 Cu    0.00741    0.00390   -0.00064
 10 Cu    0.00775   -0.00254   -0.01528
 11 Cu    0.00288    0.00075   -0.00089
 12 Cu    0.00635   -0.00387    0.00036
 13 Cu    0.02204   -0.01737   -0.02707
 14 Cu    0.00287   -0.00845    0.01029
 15 Cu   -0.01376   -0.02743   -0.02662
 16 Cu    0.00046    0.01351    0.03198
 17 Cu   -0.00548    0.00689    0.03636
 18 Cu    0.00023    0.00507    0.05274
 19 Cu    0.01010    0.00570    0.04068
 20 Cu    0.01303   -0.00657   -0.03684
 21 Cu   -0.00300    0.00486   -0.00125
 22 Cu    0.01649    0.01180    0.00618
 23 Cu    0.00557   -0.00367    0.00125
 24 Cu   -0.00026   -0.00095   -0.00010
 25 Cu    0.00207   -0.00649   -0.00189
 26 Cu    0.00173   -0.00672   -0.00163
 27 Cu    0.01027   -0.00402    0.00690
 28 Cu    0.00720   -0.01079    0.00035
 29 Cu    0.00103   -0.00836   -0.00127
 30 Cu    0.00210   -0.00739    0.05059
 31 Cu    0.00627   -0.00941    0.03761
 32 Cu    0.03584    0.01601    0.01225
 33 Cu   -0.01190   -0.01123   -0.06104
 34 Cu    0.00782   -0.00852   -0.01007
 35 Cu    0.00608   -0.00578   -0.00147
 36 Cu    0.01872   -0.01237    0.00914
 37 Cu    0.00473   -0.00676    0.00401
 38 Cu   -0.00086    0.00565    0.05599
 39 Cu   -0.00433   -0.00490    0.04698
 40 Cu    0.00453   -0.01746   -0.00942
 41 Cu    0.02173   -0.03148   -0.00033
 42 Cu    0.02211    0.05366   -0.03881
 43 Cu    0.00434   -0.00307   -0.00055
 44 Cu    0.00040   -0.00188   -0.00705
 45 Cu    0.01178   -0.00857    0.00308
 46 Cu    0.01108    0.00384   -0.00088
 47 Cu   -0.00351   -0.00780    0.00389
 48 H     0.02309   -0.02463    0.00025
 49 H     0.01980   -0.00172    0.10036
 50 H    -0.00351   -0.01187    0.00097
 51 H     0.00568    0.02671    0.02090
 52 H    -0.30739    0.01197   -0.12767
 53 H     0.00470    0.00394   -0.00341
 54 H    -0.01771    0.00870   -0.00151
 55 H     0.00559   -0.02084   -0.01502
 56 H     0.00043    0.03713   -0.00924
 57 H    -0.00086    0.00443    0.00640
 58 H     0.00169   -0.00340   -0.00791
 59 H    -0.00222   -0.00213    0.00054
 60 H     0.00152    0.00114    0.00327
 61 H    -0.00558   -0.00575    0.00271
 62 H     0.00071   -0.00348    0.00591
 63 H     0.00159   -0.00213    0.01873
 64 H     0.00258   -0.00004    0.00407
 65 O    -0.04887    0.02633   -0.09705
 66 O     0.01355   -0.02571   -0.19772
 67 O    -0.00143   -0.00889   -0.00248
 68 O     0.01900    0.00033   -0.01357
 69 O    -0.00228    0.00138    0.00421
 70 O    -0.00065   -0.00975    0.00302
 71 O    -0.01514   -0.00120    0.01649
 72 O     0.00823   -0.01000    0.00512

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195608    1.499166   14.204983    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472665    3.715936   14.174580    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748917    1.495365   14.201584    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035398    3.717207   14.209957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372354    4.464811   16.283214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071219    2.225264   16.306029    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799993    4.467684   16.363425    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496008    2.240436   16.337532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751207    5.928479   14.219245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039229    8.166294   14.186209    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320073    5.939078   14.195968    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602322    8.166599   14.187996    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632760    6.686502   16.285315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335316    8.908403   16.287196    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058117    6.693388   16.283919    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316793    1.493610   14.193591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624521    3.716501   14.200725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236597    4.445864   16.324783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612514    2.227667   16.275191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185233    5.931677   14.208572    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465215    8.164737   14.182815    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762068    8.911158   16.262948    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477330    6.709644   16.284714    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195827    8.922681   16.263682    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302228    1.223124   20.057093    ( 0.0000,  0.0000,  0.0000)
  49 H      7.116080    2.084290   19.080773    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857068    2.084438   20.877734    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913047    4.271954   19.875306    ( 0.0000,  0.0000,  0.0000)
  52 H      2.866823    3.521679   17.364688    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646440    3.570508   20.091199    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900764    4.701446   19.039218    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502766    1.282888   20.761643    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239589    3.434865   20.170791    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433171    5.902329   20.810280    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715194    6.635755   20.960555    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797851    8.687599   20.044966    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001012    8.759632   19.024461    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595454    7.827383   20.449840    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969036    8.466008   18.980441    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683665    5.591278   20.397419    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597726    7.179463   20.576656    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484384    2.106778   19.991931    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886582    4.238948   19.638123    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097438    8.679503   19.936802    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880819    2.161272   21.054013    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019662    6.776688   21.067996    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817813    8.698703   19.992302    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109546    4.468466   19.977105    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141684    6.382172   20.828021    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:23  -3.62   +inf  -266.295948    4             
iter:   2  16:28:28  -4.51  -3.12  -266.291027    3             
iter:   3  16:29:33  -5.19  -3.21  -266.286103    3             
iter:   4  16:30:39  -4.94  -3.43  -266.284095    3             
iter:   5  16:31:44  -5.28  -3.60  -266.283324    3             
iter:   6  16:32:50  -5.67  -3.78  -266.283110    3             
iter:   7  16:33:55  -5.56  -3.96  -266.282869    3             
iter:   8  16:35:01  -6.56  -4.05  -266.282767    2             
iter:   9  16:36:06  -6.11  -4.15  -266.282826    2             
iter:  10  16:37:11  -7.02  -4.39  -266.282765    2             
iter:  11  16:38:17  -6.78  -4.48  -266.282836    2             
iter:  12  16:39:22  -6.93  -4.45  -266.282776    2             
iter:  13  16:40:28  -7.85  -4.78  -266.282777    2             

Converged after 13 iterations.

Dipole moment: (28.898565, 27.282431, -1.068331) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.940558
Potential:     +456.814074
External:        +0.000000
XC:            -124.779982
Entropy (-ST):   -0.541822
Local:          +10.894600
--------------------------
Free energy:   -266.553687
Extrapolated:  -266.282777

Fermi level: -3.20433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47587    0.23448
  0   295     -3.36827    0.20936
  0   296     -3.33966    0.19867
  0   297     -3.22370    0.13707

  1   294     -3.60628    0.24559
  1   295     -3.48217    0.23537
  1   296     -3.43224    0.22678
  1   297     -3.30421    0.18271



Forces in eV/Ang:
  0 Cu    0.01031    0.00523    0.04463
  1 Cu   -0.00165   -0.00910    0.04666
  2 Cu   -0.01143    0.00433    0.04215
  3 Cu   -0.00375   -0.00509    0.04539
  4 Cu    0.05578   -0.00834   -0.04465
  5 Cu    0.01032    0.01468   -0.04803
  6 Cu    0.01441    0.04604    0.01377
  7 Cu   -0.00318    0.01098   -0.02871
  8 Cu   -0.00472   -0.00650   -0.01391
  9 Cu    0.00815    0.00188    0.00102
 10 Cu    0.01155   -0.00439   -0.01755
 11 Cu    0.00185    0.00064    0.00153
 12 Cu    0.00106   -0.00213   -0.00251
 13 Cu    0.02244   -0.02052   -0.02899
 14 Cu    0.00559   -0.00108    0.00408
 15 Cu   -0.01896   -0.01429   -0.02353
 16 Cu    0.00039    0.01373    0.03226
 17 Cu   -0.00541    0.00638    0.03715
 18 Cu    0.00017    0.00516    0.05354
 19 Cu    0.01015    0.00517    0.04093
 20 Cu    0.01241   -0.00696   -0.03625
 21 Cu   -0.00341    0.00518   -0.00221
 22 Cu    0.01648    0.01206    0.00630
 23 Cu    0.00605   -0.00467    0.00433
 24 Cu    0.00079   -0.00279   -0.00010
 25 Cu    0.00188   -0.00465   -0.00041
 26 Cu    0.00045   -0.00683   -0.00243
 27 Cu    0.00850   -0.00359    0.00508
 28 Cu    0.00706   -0.00712    0.00030
 29 Cu   -0.00125   -0.01265   -0.00348
 30 Cu    0.00208   -0.00737    0.05038
 31 Cu    0.00642   -0.00918    0.03773
 32 Cu    0.03527    0.01574    0.01312
 33 Cu   -0.01170   -0.01138   -0.06270
 34 Cu    0.00705   -0.00895   -0.00839
 35 Cu    0.00183   -0.00534   -0.00308
 36 Cu    0.02264   -0.01785    0.01024
 37 Cu    0.00326   -0.00665    0.00467
 38 Cu   -0.00069    0.00589    0.05594
 39 Cu   -0.00449   -0.00512    0.04703
 40 Cu    0.00384   -0.01722   -0.01023
 41 Cu    0.02151   -0.03155   -0.00053
 42 Cu    0.02208    0.05413   -0.04072
 43 Cu    0.00331   -0.00037   -0.00280
 44 Cu    0.00153   -0.00042   -0.00423
 45 Cu    0.01480   -0.01159    0.00025
 46 Cu    0.00976   -0.00207   -0.00061
 47 Cu   -0.00482   -0.01192    0.00382
 48 H    -0.02736    0.05180   -0.01368
 49 H    -0.09747   -0.01159   -0.19145
 50 H     0.02587   -0.00733   -0.00950
 51 H     0.08950    0.04220   -0.02637
 52 H    -0.29533    0.01335   -0.10894
 53 H    -0.00693   -0.01011   -0.00344
 54 H    -0.00552    0.00004    0.03151
 55 H     0.01357    0.01519   -0.00975
 56 H    -0.00718    0.09758   -0.08681
 57 H     0.00164   -0.00039    0.00405
 58 H     0.00347   -0.00221   -0.00809
 59 H     0.00067   -0.00265    0.00047
 60 H     0.00057    0.00182    0.00136
 61 H    -0.00737   -0.00792    0.00390
 62 H    -0.00126   -0.00627   -0.01155
 63 H     0.00226   -0.00455    0.00113
 64 H     0.00877   -0.00959    0.00390
 65 O     0.14065   -0.06220    0.24052
 66 O    -0.05866   -0.09467   -0.07430
 67 O    -0.00045    0.00711    0.01464
 68 O    -0.03434   -0.02353   -0.00065
 69 O    -0.00002    0.00952    0.00632
 70 O    -0.00212   -0.00382    0.00135
 71 O    -0.00969    0.02706   -0.01699
 72 O    -0.00622    0.00360    0.01178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195538    1.499122   14.204869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472694    3.715954   14.174666    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749014    1.495336   14.201439    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035395    3.717213   14.209943    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.372226    4.464834   16.283220    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071255    2.225228   16.306013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799852    4.467703   16.363346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495769    2.240436   16.337463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751237    5.928425   14.219290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039196    8.166277   14.186224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320053    5.939039   14.195980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602301    8.166561   14.187980    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632750    6.686548   16.285373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335308    8.908425   16.287219    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058028    6.693299   16.283888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316788    1.493551   14.193586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624437    3.716443   14.200663    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236562    4.445800   16.324697    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612521    2.227661   16.275277    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185230    5.931719   14.208483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465205    8.164750   14.182779    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762164    8.911062   16.262988    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477349    6.709606   16.284702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195729    8.922600   16.263758    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301941    1.223710   20.056972    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115099    2.084194   19.078744    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857275    2.084501   20.877671    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913900    4.272292   19.874570    ( 0.0000,  0.0000,  0.0000)
  52 H      2.867056    3.521798   17.364612    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646427    3.570384   20.091124    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900607    4.701466   19.039518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502875    1.283143   20.761628    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239460    3.435785   20.169523    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433201    5.902305   20.810348    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715233    6.635662   20.960462    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797900    8.687549   20.044979    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001063    8.759685   19.024502    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595414    7.827375   20.449837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969038    8.465989   18.980306    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683701    5.591234   20.397198    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597790    7.179308   20.576665    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485855    2.106147   19.994482    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885902    4.237836   19.636963    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097452    8.679605   19.936950    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880372    2.161201   21.053906    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019640    6.776755   21.068063    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817827    8.698670   19.992341    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109514    4.468725   19.976845    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141537    6.382115   20.828121    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:46  -5.12   +inf  -266.285098    2             
iter:   2  16:43:51  -5.52  -3.66  -266.284788    2             
iter:   3  16:44:57  -6.29  -3.78  -266.284146    2             
iter:   4  16:46:02  -5.63  -4.14  -266.284103    3             
iter:   5  16:47:08  -6.41  -4.28  -266.283967    2             
iter:   6  16:48:13  -6.49  -4.42  -266.283962    2             
iter:   7  16:49:19  -7.02  -4.64  -266.283936    2             
iter:   8  16:50:24  -7.63  -4.83  -266.283927    2             

Converged after 8 iterations.

Dipole moment: (28.908221, 27.289967, -1.067808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.812314
Potential:     +456.689359
External:        +0.000000
XC:            -124.781309
Entropy (-ST):   -0.541847
Local:          +10.891261
--------------------------
Free energy:   -266.554850
Extrapolated:  -266.283927

Fermi level: -3.20423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47571    0.23447
  0   295     -3.36827    0.20940
  0   296     -3.33962    0.19869
  0   297     -3.22373    0.13715

  1   294     -3.60613    0.24559
  1   295     -3.48204    0.23537
  1   296     -3.43211    0.22678
  1   297     -3.30406    0.18268



Forces in eV/Ang:
  0 Cu    0.01008    0.00542    0.04403
  1 Cu   -0.00179   -0.00906    0.04619
  2 Cu   -0.01135    0.00447    0.04167
  3 Cu   -0.00385   -0.00515    0.04485
  4 Cu    0.05583   -0.00876   -0.04539
  5 Cu    0.01012    0.01493   -0.04894
  6 Cu    0.01441    0.04536    0.01333
  7 Cu   -0.00283    0.01120   -0.02894
  8 Cu   -0.00414   -0.00614   -0.01383
  9 Cu    0.00755    0.00112    0.00006
 10 Cu    0.01105   -0.00446   -0.01780
 11 Cu    0.00190   -0.00040   -0.00029
 12 Cu    0.00367   -0.00186   -0.00701
 13 Cu    0.02041   -0.02048   -0.03275
 14 Cu    0.00624   -0.00158   -0.00127
 15 Cu   -0.01437   -0.01001   -0.02413
 16 Cu    0.00048    0.01361    0.03147
 17 Cu   -0.00525    0.00639    0.03642
 18 Cu    0.00006    0.00497    0.05261
 19 Cu    0.01010    0.00516    0.04011
 20 Cu    0.01248   -0.00628   -0.03682
 21 Cu   -0.00331    0.00492   -0.00307
 22 Cu    0.01628    0.01184    0.00502
 23 Cu    0.00547   -0.00465    0.00350
 24 Cu    0.00160   -0.00203   -0.00141
 25 Cu    0.00194   -0.00407   -0.00176
 26 Cu   -0.00009   -0.00582   -0.00401
 27 Cu    0.00983   -0.00500    0.00088
 28 Cu    0.00639   -0.00753   -0.00382
 29 Cu   -0.00230   -0.01157   -0.00741
 30 Cu    0.00222   -0.00724    0.04994
 31 Cu    0.00665   -0.00919    0.03729
 32 Cu    0.03516    0.01587    0.01252
 33 Cu   -0.01178   -0.01200   -0.06393
 34 Cu    0.00689   -0.00890   -0.01025
 35 Cu    0.00255   -0.00592   -0.00345
 36 Cu    0.02128   -0.01547    0.00432
 37 Cu    0.00334   -0.00621    0.00454
 38 Cu   -0.00068    0.00572    0.05504
 39 Cu   -0.00459   -0.00514    0.04606
 40 Cu    0.00359   -0.01650   -0.01132
 41 Cu    0.02161   -0.03107   -0.00129
 42 Cu    0.02219    0.05382   -0.04210
 43 Cu    0.00376   -0.00130   -0.00241
 44 Cu    0.00176    0.00077   -0.00496
 45 Cu    0.01410   -0.01248   -0.00620
 46 Cu    0.00967   -0.00369   -0.00322
 47 Cu   -0.00304   -0.01161   -0.00065
 48 H     0.00805   -0.00294   -0.00442
 49 H    -0.01233   -0.00557    0.01821
 50 H     0.00103   -0.00685   -0.00336
 51 H     0.04040    0.03991   -0.01575
 52 H    -0.29542    0.01105   -0.10964
 53 H    -0.00051    0.00076   -0.00344
 54 H    -0.01189    0.00620    0.00896
 55 H     0.00636   -0.00208   -0.01502
 56 H     0.00419    0.06041   -0.06776
 57 H    -0.00002    0.00294    0.00466
 58 H     0.00511   -0.00152   -0.00725
 59 H    -0.00170   -0.00288    0.00100
 60 H     0.00020    0.00181    0.00195
 61 H    -0.00530   -0.00466    0.00264
 62 H     0.00048   -0.00362    0.00183
 63 H     0.00661    0.00300    0.00284
 64 H     0.00410   -0.00258    0.00174
 65 O     0.00551   -0.00281    0.00048
 66 O    -0.01996   -0.06529   -0.14497
 67 O    -0.00158   -0.00878    0.00231
 68 O     0.00584   -0.00420    0.00240
 69 O     0.00155   -0.00417    0.01160
 70 O     0.00114   -0.01032    0.00193
 71 O    -0.02148    0.00978    0.01634
 72 O    -0.01274   -0.00885    0.00939

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195393    1.499031   14.204620    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472752    3.715984   14.174838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749220    1.495272   14.201118    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035389    3.717210   14.209884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371983    4.464888   16.283171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071309    2.225148   16.305924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799555    4.467738   16.363098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495308    2.240493   16.337301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751297    5.928307   14.219376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039134    8.166250   14.186239    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320009    5.938961   14.195988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602248    8.166491   14.187924    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632746    6.686628   16.285443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335283    8.908467   16.287212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057818    6.693119   16.283767    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316774    1.493423   14.193551    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624262    3.716309   14.200521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236471    4.445692   16.324430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612537    2.227653   16.275464    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185229    5.931798   14.208293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465187    8.164795   14.182688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762367    8.910838   16.262986    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477389    6.709501   16.284638    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195539    8.922425   16.263864    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301795    1.224249   20.056831    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114106    2.084063   19.077155    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857393    2.084644   20.877614    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915103    4.273003   19.873113    ( 0.0000,  0.0000,  0.0000)
  52 H      2.867527    3.522016   17.364414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646485    3.570260   20.090961    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900178    4.701594   19.039869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503017    1.283466   20.761518    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239334    3.437296   20.167011    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433243    5.902297   20.810507    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715340    6.635470   20.960269    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797973    8.687436   20.045013    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001172    8.759802   19.024599    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595354    7.827399   20.449815    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969064    8.465984   18.980193    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683840    5.591241   20.396743    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597867    7.179064   20.576656    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487238    2.105572   19.996807    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884942    4.235791   19.633455    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097468    8.679613   19.937107    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879939    2.161303   21.053717    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019615    6.776715   21.068282    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817902    8.698509   19.992437    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109281    4.469060   19.976732    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141123    6.381824   20.828309    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:14  -5.09   +inf  -266.284982    3             
iter:   2  16:55:19  -5.88  -3.80  -266.284682    2             
iter:   3  16:56:25  -6.40  -3.92  -266.284484    2             
iter:   4  16:57:30  -5.79  -4.05  -266.284262    2             
iter:   5  16:58:35  -6.54  -4.33  -266.284222    2             
iter:   6  16:59:41  -6.72  -4.55  -266.284242    2             
iter:   7  17:00:46  -7.17  -4.63  -266.284221    2             
iter:   8  17:01:52  -7.78  -4.81  -266.284220    2             

Converged after 8 iterations.

Dipole moment: (28.919289, 27.306843, -1.070292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.065441
Potential:     +456.910944
External:        +0.000000
XC:            -124.754168
Entropy (-ST):   -0.541789
Local:          +10.895339
--------------------------
Free energy:   -266.555114
Extrapolated:  -266.284220

Fermi level: -3.20598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47761    0.23450
  0   295     -3.37008    0.20942
  0   296     -3.34119    0.19862
  0   297     -3.22552    0.13718

  1   294     -3.60786    0.24559
  1   295     -3.48390    0.23538
  1   296     -3.43382    0.22677
  1   297     -3.30580    0.18268



Forces in eV/Ang:
  0 Cu    0.01038    0.00608    0.04386
  1 Cu   -0.00161   -0.00979    0.04603
  2 Cu   -0.01150    0.00513    0.04154
  3 Cu   -0.00375   -0.00574    0.04485
  4 Cu    0.05562   -0.00869   -0.04471
  5 Cu    0.01031    0.01495   -0.04911
  6 Cu    0.01421    0.04498    0.01325
  7 Cu   -0.00261    0.01088   -0.02977
  8 Cu   -0.00275   -0.00596   -0.01062
  9 Cu    0.00715    0.00034   -0.00001
 10 Cu    0.00885   -0.00386   -0.01343
 11 Cu    0.00194   -0.00045    0.00168
 12 Cu    0.00378   -0.00193   -0.00110
 13 Cu    0.01891   -0.01947   -0.02696
 14 Cu    0.01046   -0.00075    0.00126
 15 Cu   -0.01126   -0.01287   -0.02030
 16 Cu    0.00042    0.01292    0.03153
 17 Cu   -0.00544    0.00705    0.03647
 18 Cu    0.00025    0.00433    0.05297
 19 Cu    0.01021    0.00585    0.04029
 20 Cu    0.01221   -0.00613   -0.03608
 21 Cu   -0.00344    0.00498   -0.00187
 22 Cu    0.01621    0.01176    0.00610
 23 Cu    0.00508   -0.00361    0.00346
 24 Cu    0.00171   -0.00320    0.00003
 25 Cu    0.00235   -0.00392    0.00028
 26 Cu    0.00019   -0.00663   -0.00181
 27 Cu    0.00849   -0.00631    0.00561
 28 Cu    0.00634   -0.00846    0.00226
 29 Cu   -0.00029   -0.01138   -0.00132
 30 Cu    0.00209   -0.00658    0.04957
 31 Cu    0.00638   -0.00986    0.03708
 32 Cu    0.03486    0.01574    0.01192
 33 Cu   -0.01142   -0.01189   -0.06307
 34 Cu    0.00697   -0.00798   -0.00837
 35 Cu    0.00306   -0.00474   -0.00087
 36 Cu    0.01870   -0.01341    0.00886
 37 Cu    0.00221   -0.00596    0.01021
 38 Cu   -0.00081    0.00511    0.05518
 39 Cu   -0.00450   -0.00446    0.04628
 40 Cu    0.00367   -0.01623   -0.01075
 41 Cu    0.02172   -0.03104   -0.00040
 42 Cu    0.02242    0.05360   -0.04024
 43 Cu    0.00334   -0.00173    0.00021
 44 Cu    0.00189    0.00023   -0.00201
 45 Cu    0.01182   -0.01043   -0.00066
 46 Cu    0.00902   -0.00275    0.00160
 47 Cu   -0.00131   -0.01079    0.00403
 48 H     0.03994   -0.05108    0.00546
 49 H     0.05992    0.00019    0.19722
 50 H    -0.01983   -0.00633    0.00328
 51 H    -0.01511    0.03608   -0.00328
 52 H    -0.29681    0.00825   -0.10896
 53 H     0.00571    0.00765   -0.00155
 54 H    -0.01626    0.01212   -0.00910
 55 H    -0.00049   -0.01559   -0.01901
 56 H     0.01729    0.01070   -0.04074
 57 H     0.00038    0.00245    0.00462
 58 H     0.00703   -0.00094   -0.00583
 59 H    -0.00274   -0.00303    0.00131
 60 H    -0.00009    0.00188    0.00327
 61 H    -0.00321   -0.00221    0.00159
 62 H     0.00244   -0.00180    0.01326
 63 H     0.00704    0.00441    0.00026
 64 H    -0.00217    0.00396   -0.00108
 65 O    -0.11021    0.05090   -0.20114
 66 O     0.02575    0.00026   -0.18233
 67 O    -0.00108   -0.01815   -0.01170
 68 O     0.03852    0.01027    0.00261
 69 O    -0.00203   -0.00522    0.01004
 70 O     0.00207   -0.01097   -0.00108
 71 O    -0.02254   -0.00342    0.03376
 72 O    -0.00977   -0.02217    0.00853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195381    1.499022   14.204600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472756    3.715984   14.174855    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749237    1.495266   14.201092    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035389    3.717208   14.209879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371958    4.464894   16.283176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071308    2.225144   16.305926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799533    4.467743   16.363070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495270    2.240498   16.337291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751302    5.928298   14.219383    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039128    8.166245   14.186242    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320006    5.938953   14.195993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602242    8.166482   14.187922    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632743    6.686632   16.285459    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335279    8.908469   16.287223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057799    6.693101   16.283765    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316773    1.493410   14.193550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624245    3.716296   14.200512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236453    4.445688   16.324405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612535    2.227653   16.275499    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185228    5.931805   14.208279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465185    8.164800   14.182685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762383    8.910817   16.262993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477392    6.709491   16.284640    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195524    8.922408   16.263884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301900    1.224124   20.056852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114275    2.084070   19.077672    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857325    2.084662   20.877629    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915040    4.273071   19.872996    ( 0.0000,  0.0000,  0.0000)
  52 H      2.867579    3.522026   17.364390    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646515    3.570276   20.090947    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900112    4.701631   19.039837    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503007    1.283448   20.761487    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239367    3.437295   20.166823    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433247    5.902299   20.810525    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715359    6.635450   20.960251    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797976    8.687423   20.045018    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001183    8.759815   19.024614    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595355    7.827411   20.449808    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969074    8.465991   18.980225    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683862    5.591253   20.396688    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597855    7.179062   20.576645    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486944    2.105712   19.996281    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884996    4.235762   19.632887    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097470    8.679571   19.937075    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880020    2.161371   21.053702    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019606    6.776692   21.068309    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817916    8.698482   19.992441    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109238    4.469045   19.976802    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141077    6.381743   20.828326    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:24  -5.78   +inf  -266.285185    3             
iter:   2  17:07:29  -5.70  -3.82  -266.285017    2             
iter:   3  17:08:35  -6.53  -3.95  -266.284581    2             
iter:   4  17:09:40  -6.52  -4.58  -266.284580    2             
iter:   5  17:10:46  -7.58  -4.87  -266.284582    2             

Converged after 5 iterations.

Dipole moment: (28.919795, 27.308199, -1.070366) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.002345
Potential:     +456.858377
External:        +0.000000
XC:            -124.765002
Entropy (-ST):   -0.541776
Local:          +10.895275
--------------------------
Free energy:   -266.555470
Extrapolated:  -266.284582

Fermi level: -3.20568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47725    0.23449
  0   295     -3.36979    0.20942
  0   296     -3.34091    0.19863
  0   297     -3.22523    0.13718

  1   294     -3.60755    0.24559
  1   295     -3.48358    0.23538
  1   296     -3.43352    0.22677
  1   297     -3.30551    0.18268



Forces in eV/Ang:
  0 Cu    0.01032    0.00556    0.04487
  1 Cu   -0.00161   -0.00928    0.04692
  2 Cu   -0.01147    0.00466    0.04259
  3 Cu   -0.00384   -0.00523    0.04574
  4 Cu    0.05557   -0.00817   -0.04420
  5 Cu    0.01034    0.01464   -0.04830
  6 Cu    0.01420    0.04555    0.01401
  7 Cu   -0.00280    0.01068   -0.02886
  8 Cu   -0.00338   -0.00593   -0.01001
  9 Cu    0.00688    0.00084    0.00012
 10 Cu    0.00913   -0.00402   -0.01387
 11 Cu    0.00218   -0.00005    0.00157
 12 Cu    0.00400   -0.00161   -0.00408
 13 Cu    0.01847   -0.01970   -0.02975
 14 Cu    0.01045   -0.00111    0.00246
 15 Cu   -0.01175   -0.01332   -0.02088
 16 Cu    0.00049    0.01342    0.03256
 17 Cu   -0.00536    0.00651    0.03747
 18 Cu    0.00019    0.00493    0.05392
 19 Cu    0.01017    0.00531    0.04120
 20 Cu    0.01239   -0.00689   -0.03548
 21 Cu   -0.00338    0.00506   -0.00141
 22 Cu    0.01630    0.01202    0.00653
 23 Cu    0.00507   -0.00379    0.00313
 24 Cu    0.00178   -0.00342    0.00028
 25 Cu    0.00242   -0.00411    0.00003
 26 Cu    0.00026   -0.00674   -0.00138
 27 Cu    0.00831   -0.00566    0.00468
 28 Cu    0.00669   -0.00903   -0.00124
 29 Cu    0.00031   -0.01064   -0.00221
 30 Cu    0.00212   -0.00710    0.05047
 31 Cu    0.00647   -0.00930    0.03811
 32 Cu    0.03504    0.01551    0.01284
 33 Cu   -0.01138   -0.01131   -0.06235
 34 Cu    0.00727   -0.00801   -0.00719
 35 Cu    0.00294   -0.00465   -0.00016
 36 Cu    0.01824   -0.01335    0.00731
 37 Cu    0.00297   -0.00648    0.00141
 38 Cu   -0.00082    0.00569    0.05623
 39 Cu   -0.00454   -0.00501    0.04734
 40 Cu    0.00368   -0.01685   -0.01014
 41 Cu    0.02150   -0.03153    0.00018
 42 Cu    0.02229    0.05385   -0.03991
 43 Cu    0.00325   -0.00174   -0.00026
 44 Cu    0.00172   -0.00032   -0.00229
 45 Cu    0.01224   -0.01048   -0.00154
 46 Cu    0.00850   -0.00270    0.00078
 47 Cu   -0.00221   -0.01092    0.00136
 48 H     0.03213   -0.03940    0.00264
 49 H     0.04240    0.00089    0.15566
 50 H    -0.01365   -0.00625    0.00208
 51 H    -0.00929    0.03447   -0.00436
 52 H    -0.29670    0.00816   -0.10850
 53 H     0.00434    0.00428   -0.00076
 54 H    -0.01400    0.01114   -0.00520
 55 H     0.00042   -0.01194   -0.01771
 56 H     0.01579    0.01164   -0.04066
 57 H     0.00061    0.00193    0.00444
 58 H     0.00712   -0.00106   -0.00534
 59 H    -0.00283   -0.00312    0.00127
 60 H    -0.00016    0.00163    0.00255
 61 H    -0.00273   -0.00232    0.00140
 62 H     0.00215   -0.00292    0.00969
 63 H     0.00629    0.00392   -0.00029
 64 H    -0.00156    0.00221   -0.00087
 65 O    -0.10183    0.04777   -0.18620
 66 O     0.02161   -0.00263   -0.18701
 67 O    -0.00260   -0.01318   -0.00807
 68 O     0.03151    0.01147    0.00285
 69 O    -0.00142   -0.00521    0.01028
 70 O     0.00139   -0.01011   -0.00000
 71 O    -0.01788   -0.00229    0.03305
 72 O    -0.00912   -0.01902    0.00921

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195354    1.499002   14.204563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472763    3.715986   14.174890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749272    1.495254   14.201040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035389    3.717205   14.209869    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371909    4.464907   16.283177    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071304    2.225133   16.305921    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799489    4.467752   16.363016    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495190    2.240505   16.337271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751312    5.928278   14.219397    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039117    8.166234   14.186251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319998    5.938937   14.196002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602230    8.166463   14.187919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632737    6.686642   16.285488    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335272    8.908472   16.287234    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057761    6.693067   16.283758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316770    1.493385   14.193552    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624208    3.716271   14.200495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236414    4.445680   16.324351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612535    2.227652   16.275546    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185226    5.931819   14.208249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465182    8.164809   14.182678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762416    8.910776   16.263005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477395    6.709469   16.284642    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195490    8.922374   16.263915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302090    1.223905   20.056884    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114565    2.084086   19.078596    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857205    2.084699   20.877656    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914930    4.273203   19.872756    ( 0.0000,  0.0000,  0.0000)
  52 H      2.867683    3.522045   17.364341    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646570    3.570298   20.090921    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899984    4.701703   19.039784    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502989    1.283424   20.761427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239430    3.437293   20.166444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433256    5.902300   20.810562    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715398    6.635411   20.960217    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797981    8.687397   20.045028    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001206    8.759842   19.024643    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595358    7.827436   20.449795    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969094    8.466002   18.980278    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683903    5.591277   20.396575    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597831    7.179052   20.576623    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486375    2.105986   19.995261    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885095    4.235695   19.631722    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097469    8.679503   19.937020    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880162    2.161513   21.053672    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019588    6.776647   21.068363    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817943    8.698431   19.992452    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109165    4.469018   19.976940    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140985    6.381590   20.828362    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:42  -5.42   +inf  -266.286871    2             
iter:   2  17:16:47  -5.23  -3.59  -266.286377    2             
iter:   3  17:17:52  -6.13  -3.68  -266.285090    2             
iter:   4  17:18:58  -6.27  -4.54  -266.285114    2             
iter:   5  17:20:03  -7.33  -4.66  -266.285083    2             
iter:   6  17:21:09  -7.26  -4.81  -266.285058    2             
iter:   7  17:22:14  -7.23  -5.00  -266.285057    2             
iter:   8  17:23:20  -8.75  -5.14  -266.285055    2             

Converged after 8 iterations.

Dipole moment: (28.921305, 27.310748, -1.068614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.868765
Potential:     +456.744010
External:        +0.000000
XC:            -124.783608
Entropy (-ST):   -0.541805
Local:          +10.894211
--------------------------
Free energy:   -266.555957
Extrapolated:  -266.285055

Fermi level: -3.20459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47614    0.23448
  0   295     -3.36872    0.20943
  0   296     -3.33988    0.19865
  0   297     -3.22417    0.13719

  1   294     -3.60644    0.24558
  1   295     -3.48250    0.23538
  1   296     -3.43243    0.22677
  1   297     -3.30438    0.18266



Forces in eV/Ang:
  0 Cu    0.01001    0.00518    0.04461
  1 Cu   -0.00198   -0.00884    0.04665
  2 Cu   -0.01119    0.00433    0.04217
  3 Cu   -0.00376   -0.00494    0.04533
  4 Cu    0.05558   -0.00803   -0.04574
  5 Cu    0.01039    0.01466   -0.04979
  6 Cu    0.01398    0.04554    0.01315
  7 Cu   -0.00275    0.01062   -0.02951
  8 Cu   -0.00382   -0.00588   -0.01048
  9 Cu    0.00620    0.00035   -0.00161
 10 Cu    0.00951   -0.00456   -0.01467
 11 Cu    0.00267   -0.00116    0.00001
 12 Cu    0.00640   -0.00309   -0.00571
 13 Cu    0.01979   -0.02090   -0.03204
 14 Cu    0.00916   -0.00205    0.00114
 15 Cu   -0.01223   -0.01285   -0.02153
 16 Cu    0.00032    0.01384    0.03225
 17 Cu   -0.00524    0.00626    0.03721
 18 Cu   -0.00000    0.00516    0.05358
 19 Cu    0.00988    0.00500    0.04101
 20 Cu    0.01209   -0.00687   -0.03674
 21 Cu   -0.00353    0.00520   -0.00324
 22 Cu    0.01602    0.01212    0.00470
 23 Cu    0.00499   -0.00344    0.00146
 24 Cu    0.00232   -0.00227   -0.00122
 25 Cu    0.00267   -0.00371   -0.00160
 26 Cu   -0.00044   -0.00557   -0.00262
 27 Cu    0.00909   -0.00586    0.00352
 28 Cu    0.00656   -0.00786   -0.00293
 29 Cu    0.00050   -0.00950   -0.00364
 30 Cu    0.00213   -0.00744    0.05056
 31 Cu    0.00677   -0.00907    0.03778
 32 Cu    0.03496    0.01544    0.01220
 33 Cu   -0.01122   -0.01139   -0.06395
 34 Cu    0.00726   -0.00826   -0.00784
 35 Cu    0.00318   -0.00538   -0.00087
 36 Cu    0.01809   -0.01450    0.00800
 37 Cu    0.00252   -0.00633   -0.00117
 38 Cu   -0.00046    0.00584    0.05579
 39 Cu   -0.00439   -0.00529    0.04691
 40 Cu    0.00372   -0.01668   -0.01200
 41 Cu    0.02173   -0.03164   -0.00133
 42 Cu    0.02271    0.05377   -0.04214
 43 Cu    0.00300   -0.00223   -0.00111
 44 Cu    0.00193    0.00047   -0.00362
 45 Cu    0.01266   -0.00984   -0.00322
 46 Cu    0.00756   -0.00255   -0.00012
 47 Cu   -0.00258   -0.00994   -0.00017
 48 H     0.01747   -0.01613    0.00014
 49 H     0.00809   -0.00236    0.06951
 50 H    -0.00366   -0.00651    0.00029
 51 H     0.00625    0.03444   -0.00946
 52 H    -0.29751    0.00806   -0.10824
 53 H     0.00205    0.00137   -0.00046
 54 H    -0.01146    0.00895    0.00345
 55 H     0.00308   -0.00429   -0.01504
 56 H     0.01305    0.02005   -0.04713
 57 H     0.00095    0.00070    0.00423
 58 H     0.00593   -0.00145   -0.00517
 59 H    -0.00128   -0.00309    0.00135
 60 H     0.00001    0.00163    0.00157
 61 H    -0.00347   -0.00348    0.00224
 62 H     0.00128   -0.00412    0.00388
 63 H     0.00417    0.00047   -0.00275
 64 H     0.00019   -0.00108    0.00002
 65 O    -0.03188    0.01507   -0.06432
 66 O     0.00390   -0.01266   -0.16210
 67 O    -0.00236   -0.00756    0.00007
 68 O     0.01285    0.00207    0.00271
 69 O    -0.00017   -0.00192    0.00981
 70 O    -0.00025   -0.00914    0.00182
 71 O    -0.01689    0.00484    0.02070
 72 O    -0.00861   -0.01072    0.01111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195310    1.498972   14.204502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472772    3.715989   14.174939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749329    1.495232   14.200954    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035392    3.717198   14.209846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371840    4.464924   16.283169    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071302    2.225112   16.305902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799415    4.467762   16.362928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495063    2.240517   16.337235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751327    5.928248   14.219411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039100    8.166221   14.186260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319987    5.938913   14.196010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602209    8.166438   14.187910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632730    6.686659   16.285528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335261    8.908480   16.287240    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057702    6.693018   16.283741    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316767    1.493345   14.193554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624151    3.716228   14.200466    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236350    4.445663   16.324264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612534    2.227650   16.275596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185222    5.931839   14.208197    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465176    8.164826   14.182661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762471    8.910712   16.263017    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477396    6.709436   16.284641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195435    8.922322   16.263955    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302324    1.223663   20.056922    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114872    2.084100   19.079678    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857062    2.084757   20.877691    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914823    4.273410   19.872356    ( 0.0000,  0.0000,  0.0000)
  52 H      2.867853    3.522074   17.364266    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646648    3.570316   20.090883    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899796    4.701806   19.039737    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502972    1.283418   20.761343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239518    3.437323   20.165819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433271    5.902297   20.810618    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715455    6.635346   20.960165    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797995    8.687355   20.045045    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001243    8.759885   19.024685    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595361    7.827470   20.449776    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969121    8.466013   18.980336    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683959    5.591302   20.396386    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597801    7.179021   20.576592    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485741    2.106295   19.994114    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885180    4.235548   19.629963    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097466    8.679423   19.936969    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880308    2.161706   21.053625    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019565    6.776587   21.068448    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817979    8.698353   19.992478    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109061    4.469003   19.977113    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140842    6.381382   20.828428    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:04  -5.56   +inf  -266.285739    2             
iter:   2  17:26:09  -6.47  -4.11  -266.285570    2             
iter:   3  17:27:15  -6.98  -4.21  -266.285500    2             
iter:   4  17:28:20  -5.73  -4.42  -266.285508    2             
iter:   5  17:29:26  -6.60  -4.54  -266.285388    2             
iter:   6  17:30:31  -6.85  -4.85  -266.285381    2             
iter:   7  17:31:37  -7.56  -4.95  -266.285391    2             

Converged after 7 iterations.

Dipole moment: (28.922617, 27.314517, -1.067431) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.893211
Potential:     +456.770980
External:        +0.000000
XC:            -124.786895
Entropy (-ST):   -0.541782
Local:          +10.894625
--------------------------
Free energy:   -266.556282
Extrapolated:  -266.285391

Fermi level: -3.20368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47517    0.23448
  0   295     -3.36779    0.20942
  0   296     -3.33900    0.19866
  0   297     -3.22328    0.13721

  1   294     -3.60549    0.24558
  1   295     -3.48157    0.23538
  1   296     -3.43150    0.22676
  1   297     -3.30344    0.18265



Forces in eV/Ang:
  0 Cu    0.01044    0.00574    0.04415
  1 Cu   -0.00144   -0.00961    0.04619
  2 Cu   -0.01154    0.00483    0.04193
  3 Cu   -0.00381   -0.00547    0.04495
  4 Cu    0.05541   -0.00822   -0.04491
  5 Cu    0.01026    0.01470   -0.04917
  6 Cu    0.01434    0.04525    0.01335
  7 Cu   -0.00258    0.01060   -0.03009
  8 Cu   -0.00256   -0.00586   -0.00992
  9 Cu    0.00643   -0.00021   -0.00166
 10 Cu    0.00775   -0.00373   -0.01306
 11 Cu    0.00219   -0.00058    0.00112
 12 Cu    0.00451   -0.00179   -0.00702
 13 Cu    0.01704   -0.02006   -0.03294
 14 Cu    0.01102   -0.00216    0.00074
 15 Cu   -0.01035   -0.01412   -0.02231
 16 Cu    0.00053    0.01316    0.03185
 17 Cu   -0.00543    0.00668    0.03674
 18 Cu    0.00031    0.00469    0.05317
 19 Cu    0.01024    0.00555    0.04047
 20 Cu    0.01231   -0.00667   -0.03620
 21 Cu   -0.00335    0.00510   -0.00205
 22 Cu    0.01631    0.01188    0.00616
 23 Cu    0.00475   -0.00331    0.00156
 24 Cu    0.00205   -0.00338   -0.00100
 25 Cu    0.00287   -0.00373   -0.00098
 26 Cu    0.00053   -0.00662   -0.00220
 27 Cu    0.00794   -0.00575    0.00242
 28 Cu    0.00671   -0.00940   -0.00380
 29 Cu    0.00147   -0.00982   -0.00391
 30 Cu    0.00206   -0.00685    0.04980
 31 Cu    0.00626   -0.00953    0.03741
 32 Cu    0.03493    0.01558    0.01201
 33 Cu   -0.01141   -0.01136   -0.06272
 34 Cu    0.00747   -0.00768   -0.00800
 35 Cu    0.00352   -0.00462   -0.00088
 36 Cu    0.01796   -0.01334    0.00595
 37 Cu    0.00326   -0.00687   -0.00464
 38 Cu   -0.00097    0.00552    0.05549
 39 Cu   -0.00454   -0.00471    0.04652
 40 Cu    0.00371   -0.01662   -0.01072
 41 Cu    0.02149   -0.03139   -0.00037
 42 Cu    0.02226    0.05371   -0.04024
 43 Cu    0.00291   -0.00180   -0.00085
 44 Cu    0.00143    0.00018   -0.00281
 45 Cu    0.01095   -0.00879   -0.00351
 46 Cu    0.00779   -0.00151   -0.00133
 47 Cu   -0.00126   -0.01003   -0.00173
 48 H     0.00067    0.00903   -0.00479
 49 H    -0.03126   -0.00541   -0.02712
 50 H     0.00774   -0.00637   -0.00231
 51 H     0.02499    0.03451   -0.01690
 52 H    -0.29743    0.00660   -0.10818
 53 H    -0.00091   -0.00229   -0.00021
 54 H    -0.00901    0.00639    0.01417
 55 H     0.00624    0.00433   -0.01224
 56 H     0.01000    0.03062   -0.05708
 57 H     0.00132   -0.00064    0.00424
 58 H     0.00483   -0.00199   -0.00490
 59 H     0.00015   -0.00318    0.00144
 60 H     0.00012    0.00169    0.00103
 61 H    -0.00407   -0.00451    0.00297
 62 H     0.00040   -0.00526   -0.00189
 63 H     0.00231   -0.00290   -0.00595
 64 H     0.00183   -0.00471    0.00084
 65 O     0.02779   -0.01224    0.03969
 66 O    -0.01131   -0.02347   -0.14429
 67 O    -0.00269   -0.00186    0.00730
 68 O    -0.00467   -0.00438    0.00249
 69 O     0.00070    0.00025    0.00963
 70 O    -0.00162   -0.00826    0.00331
 71 O    -0.01441    0.01136    0.01086
 72 O    -0.00912   -0.00472    0.01208

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195251    1.498930   14.204420    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472783    3.715990   14.175003    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749402    1.495204   14.200838    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035395    3.717188   14.209815    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371742    4.464950   16.283144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071288    2.225085   16.305864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799315    4.467772   16.362801    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494890    2.240531   16.337180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751347    5.928208   14.219427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039078    8.166200   14.186270    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319973    5.938880   14.196020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602182    8.166401   14.187897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632716    6.686683   16.285577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335246    8.908488   16.287238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057626    6.692953   16.283711    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316763    1.493291   14.193557    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624073    3.716170   14.200425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236260    4.445642   16.324133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612535    2.227645   16.275635    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185214    5.931868   14.208124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465166    8.164849   14.182637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762542    8.910630   16.263028    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477396    6.709394   16.284631    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195361    8.922253   16.263999    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302538    1.223498   20.056945    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115034    2.084100   19.080534    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856940    2.084839   20.877720    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914796    4.273696   19.871754    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868096    3.522105   17.364164    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646737    3.570316   20.090832    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899551    4.701934   19.039742    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502969    1.283470   20.761243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239619    3.437429   20.164892    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433295    5.902283   20.810697    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715528    6.635253   20.960094    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798024    8.687296   20.045070    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001295    8.759944   19.024738    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595361    7.827511   20.449754    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969153    8.466019   18.980375    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684023    5.591314   20.396102    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597771    7.178954   20.576555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485282    2.106531   19.993256    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885187    4.235268   19.627637    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097460    8.679354   19.936951    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880387    2.161926   21.053560    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019539    6.776520   21.068566    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818018    8.698253   19.992526    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108933    4.469028   19.977283    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140642    6.381140   20.828529    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:07  -5.50   +inf  -266.285847    2             
iter:   2  17:36:13  -6.79  -4.27  -266.285697    2             
iter:   3  17:37:18  -6.10  -4.39  -266.285640    2             
iter:   4  17:38:24  -6.47  -4.41  -266.285655    2             
iter:   5  17:39:29  -7.14  -4.47  -266.285591    2             
iter:   6  17:40:34  -6.85  -4.83  -266.285572    2             
iter:   7  17:41:40  -7.15  -4.95  -266.285576    2             
iter:   8  17:42:45  -8.29  -5.02  -266.285573    2             

Converged after 8 iterations.

Dipole moment: (28.925420, 27.319867, -1.066279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.855617
Potential:     +456.739294
External:        +0.000000
XC:            -124.792186
Entropy (-ST):   -0.541795
Local:          +10.893834
--------------------------
Free energy:   -266.556470
Extrapolated:  -266.285573

Fermi level: -3.20260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47419    0.23449
  0   295     -3.36673    0.20943
  0   296     -3.33789    0.19865
  0   297     -3.22220    0.13721

  1   294     -3.60435    0.24558
  1   295     -3.48055    0.23539
  1   296     -3.43041    0.22676
  1   297     -3.30235    0.18264



Forces in eV/Ang:
  0 Cu    0.00982    0.00523    0.04494
  1 Cu   -0.00217   -0.00872    0.04701
  2 Cu   -0.01109    0.00439    0.04239
  3 Cu   -0.00379   -0.00490    0.04566
  4 Cu    0.05545   -0.00778   -0.04572
  5 Cu    0.01042    0.01471   -0.05011
  6 Cu    0.01377    0.04537    0.01313
  7 Cu   -0.00256    0.01046   -0.02944
  8 Cu   -0.00338   -0.00568   -0.00915
  9 Cu    0.00582    0.00022   -0.00208
 10 Cu    0.00871   -0.00458   -0.01299
 11 Cu    0.00268   -0.00150    0.00025
 12 Cu    0.00764   -0.00339   -0.00463
 13 Cu    0.01936   -0.02079   -0.03158
 14 Cu    0.00995   -0.00152    0.00176
 15 Cu   -0.01080   -0.01328   -0.02075
 16 Cu    0.00029    0.01385    0.03268
 17 Cu   -0.00513    0.00626    0.03763
 18 Cu   -0.00015    0.00510    0.05416
 19 Cu    0.00977    0.00495    0.04153
 20 Cu    0.01190   -0.00693   -0.03650
 21 Cu   -0.00364    0.00522   -0.00318
 22 Cu    0.01586    0.01210    0.00461
 23 Cu    0.00460   -0.00282    0.00115
 24 Cu    0.00255   -0.00234   -0.00110
 25 Cu    0.00282   -0.00338   -0.00135
 26 Cu   -0.00066   -0.00540   -0.00213
 27 Cu    0.00924   -0.00671    0.00429
 28 Cu    0.00622   -0.00839   -0.00203
 29 Cu    0.00105   -0.00879   -0.00244
 30 Cu    0.00222   -0.00741    0.05097
 31 Cu    0.00699   -0.00907    0.03809
 32 Cu    0.03481    0.01533    0.01215
 33 Cu   -0.01097   -0.01129   -0.06393
 34 Cu    0.00713   -0.00800   -0.00731
 35 Cu    0.00372   -0.00499    0.00000
 36 Cu    0.01783   -0.01363    0.00993
 37 Cu    0.00210   -0.00590   -0.00074
 38 Cu   -0.00029    0.00573    0.05613
 39 Cu   -0.00437   -0.00534    0.04732
 40 Cu    0.00371   -0.01652   -0.01236
 41 Cu    0.02184   -0.03177   -0.00123
 42 Cu    0.02302    0.05355   -0.04214
 43 Cu    0.00297   -0.00277    0.00007
 44 Cu    0.00227    0.00013   -0.00277
 45 Cu    0.01167   -0.00921   -0.00256
 46 Cu    0.00696   -0.00256    0.00117
 47 Cu   -0.00168   -0.00965    0.00035
 48 H    -0.01286    0.02857   -0.00934
 49 H    -0.06086   -0.00787   -0.10059
 50 H     0.01619   -0.00601   -0.00460
 51 H     0.04032    0.03452   -0.02451
 52 H    -0.29856    0.00660   -0.10767
 53 H    -0.00377   -0.00516   -0.00035
 54 H    -0.00739    0.00423    0.02197
 55 H     0.00874    0.01094   -0.01031
 56 H     0.00753    0.04011   -0.06760
 57 H     0.00138   -0.00169    0.00416
 58 H     0.00374   -0.00241   -0.00463
 59 H     0.00111   -0.00327    0.00143
 60 H     0.00025    0.00171    0.00092
 61 H    -0.00462   -0.00519    0.00338
 62 H    -0.00035   -0.00574   -0.00534
 63 H     0.00133   -0.00501   -0.00910
 64 H     0.00297   -0.00744    0.00128
 65 O     0.07128   -0.03082    0.11660
 66 O    -0.02283   -0.03442   -0.12534
 67 O    -0.00270    0.00094    0.01050
 68 O    -0.01633   -0.00847    0.00026
 69 O     0.00084    0.00163    0.00895
 70 O    -0.00172   -0.00735    0.00315
 71 O    -0.01346    0.01645    0.00146
 72 O    -0.00954   -0.00106    0.01174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195247    1.498928   14.204416    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472783    3.715990   14.175006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749406    1.495202   14.200832    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035396    3.717186   14.209812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371738    4.464951   16.283143    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071288    2.225083   16.305861    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799309    4.467773   16.362794    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494881    2.240532   16.337178    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751348    5.928207   14.219427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039077    8.166200   14.186270    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319973    5.938878   14.196021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602180    8.166399   14.187897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632716    6.686684   16.285580    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335245    8.908488   16.287238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057622    6.692950   16.283709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316763    1.493287   14.193557    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624069    3.716167   14.200423    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236255    4.445641   16.324128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612534    2.227645   16.275637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185214    5.931869   14.208120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465165    8.164850   14.182636    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762546    8.910626   16.263029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477395    6.709392   16.284631    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195357    8.922249   16.264001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302529    1.223519   20.056940    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114996    2.084096   19.080467    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856946    2.084844   20.877718    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914817    4.273712   19.871712    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868111    3.522105   17.364159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646738    3.570312   20.090830    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899540    4.701938   19.039754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502972    1.283483   20.761241    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239621    3.437447   20.164828    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433296    5.902281   20.810701    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715531    6.635247   20.960090    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798027    8.687293   20.045071    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001298    8.759947   19.024740    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595360    7.827512   20.449754    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969154    8.466018   18.980371    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684025    5.591311   20.396082    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597771    7.178946   20.576553    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485328    2.106512   19.993334    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885169    4.235237   19.627533    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097460    8.679357   19.936957    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880371    2.161931   21.053555    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019539    6.776519   21.068572    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818019    8.698249   19.992530    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108928    4.469037   19.977279    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140631    6.381134   20.828536    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:29  -5.55   +inf  -266.286149    2             
iter:   2  17:45:35  -6.32  -4.20  -266.285866    2             
iter:   3  17:46:40  -6.88  -4.31  -266.285717    1             
iter:   4  17:47:46  -6.32  -4.77  -266.285609    2             
iter:   5  17:48:51  -8.03  -5.42  -266.285610    2             

Converged after 5 iterations.

Dipole moment: (28.925616, 27.320082, -1.065998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.882924
Potential:     +456.765075
External:        +0.000000
XC:            -124.787273
Entropy (-ST):   -0.541786
Local:          +10.890405
--------------------------
Free energy:   -266.556503
Extrapolated:  -266.285610

Fermi level: -3.20249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47406    0.23449
  0   295     -3.36661    0.20942
  0   296     -3.33779    0.19865
  0   297     -3.22210    0.13722

  1   294     -3.60426    0.24558
  1   295     -3.48043    0.23539
  1   296     -3.43030    0.22676
  1   297     -3.30223    0.18264



Forces in eV/Ang:
  0 Cu    0.01021    0.00558    0.04415
  1 Cu   -0.00171   -0.00931    0.04618
  2 Cu   -0.01139    0.00467    0.04178
  3 Cu   -0.00379   -0.00529    0.04496
  4 Cu    0.05540   -0.00808   -0.04525
  5 Cu    0.01029    0.01467   -0.04970
  6 Cu    0.01411    0.04520    0.01300
  7 Cu   -0.00254    0.01052   -0.03009
  8 Cu   -0.00259   -0.00588   -0.00960
  9 Cu    0.00619    0.00009   -0.00193
 10 Cu    0.00768   -0.00408   -0.01282
 11 Cu    0.00208   -0.00077    0.00088
 12 Cu    0.00536   -0.00311   -0.00407
 13 Cu    0.01850   -0.01976   -0.02980
 14 Cu    0.01110   -0.00168    0.00116
 15 Cu   -0.01028   -0.01359   -0.02112
 16 Cu    0.00046    0.01342    0.03176
 17 Cu   -0.00532    0.00654    0.03674
 18 Cu    0.00013    0.00481    0.05320
 19 Cu    0.01009    0.00535    0.04046
 20 Cu    0.01220   -0.00675   -0.03639
 21 Cu   -0.00342    0.00510   -0.00252
 22 Cu    0.01613    0.01196    0.00545
 23 Cu    0.00444   -0.00295    0.00181
 24 Cu    0.00210   -0.00333   -0.00090
 25 Cu    0.00277   -0.00350   -0.00089
 26 Cu    0.00020   -0.00637   -0.00210
 27 Cu    0.00832   -0.00604    0.00344
 28 Cu    0.00689   -0.00862   -0.00071
 29 Cu    0.00115   -0.00970   -0.00301
 30 Cu    0.00214   -0.00703    0.04984
 31 Cu    0.00652   -0.00939    0.03725
 32 Cu    0.03490    0.01545    0.01178
 33 Cu   -0.01122   -0.01136   -0.06329
 34 Cu    0.00732   -0.00786   -0.00804
 35 Cu    0.00386   -0.00447   -0.00065
 36 Cu    0.01789   -0.01349    0.00797
 37 Cu    0.00206   -0.00668    0.00126
 38 Cu   -0.00072    0.00558    0.05538
 39 Cu   -0.00451   -0.00492    0.04647
 40 Cu    0.00371   -0.01648   -0.01143
 41 Cu    0.02155   -0.03145   -0.00067
 42 Cu    0.02252    0.05361   -0.04087
 43 Cu    0.00311   -0.00217   -0.00007
 44 Cu    0.00180   -0.00019   -0.00239
 45 Cu    0.01083   -0.00908   -0.00280
 46 Cu    0.00760   -0.00200   -0.00069
 47 Cu   -0.00157   -0.00972    0.00065
 48 H    -0.01213    0.02722   -0.00851
 49 H    -0.05783   -0.00851   -0.09562
 50 H     0.01533   -0.00637   -0.00448
 51 H     0.04003    0.03401   -0.02344
 52 H    -0.29828    0.00585   -0.10792
 53 H    -0.00385   -0.00430   -0.00045
 54 H    -0.00712    0.00412    0.02128
 55 H     0.00863    0.01024   -0.01037
 56 H     0.00754    0.04018   -0.06629
 57 H     0.00118   -0.00148    0.00383
 58 H     0.00333   -0.00216   -0.00473
 59 H     0.00132   -0.00304    0.00118
 60 H     0.00015    0.00158    0.00085
 61 H    -0.00489   -0.00533    0.00336
 62 H    -0.00043   -0.00547   -0.00479
 63 H     0.00107   -0.00530   -0.00908
 64 H     0.00319   -0.00705    0.00115
 65 O     0.07888   -0.03456    0.12898
 66 O    -0.02347   -0.03412   -0.12011
 67 O    -0.00178   -0.00003    0.00921
 68 O    -0.01643   -0.01106   -0.00059
 69 O     0.00143    0.00218    0.00854
 70 O    -0.00133   -0.00735    0.00195
 71 O    -0.01503    0.01755   -0.00185
 72 O    -0.00802    0.00143    0.01232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195241    1.498923   14.204408    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472783    3.715989   14.175011    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749414    1.495198   14.200820    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035396    3.717185   14.209808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371729    4.464952   16.283141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071286    2.225081   16.305858    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799298    4.467774   16.362780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494863    2.240534   16.337172    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751349    5.928203   14.219427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039075    8.166198   14.186271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319971    5.938875   14.196021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602177    8.166396   14.187895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632715    6.686686   16.285585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335243    8.908490   16.287238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057614    6.692944   16.283706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316762    1.493281   14.193558    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624061    3.716160   14.200419    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236244    4.445639   16.324115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612533    2.227644   16.275642    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185213    5.931871   14.208113    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465165    8.164853   14.182633    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762553    8.910618   16.263030    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477393    6.709387   16.284631    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195349    8.922243   16.264006    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302513    1.223560   20.056931    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114924    2.084089   19.080337    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856959    2.084853   20.877715    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914859    4.273743   19.871627    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868140    3.522105   17.364149    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646740    3.570303   20.090824    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899519    4.701946   19.039779    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502979    1.283509   20.761235    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239625    3.437484   20.164702    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433300    5.902276   20.810709    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715536    6.635236   20.960083    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798033    8.687286   20.045074    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001304    8.759954   19.024745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595358    7.827514   20.449753    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969155    8.466017   18.980362    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684028    5.591305   20.396043    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597772    7.178930   20.576551    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485426    2.106472   19.993499    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885132    4.235176   19.627330    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097459    8.679360   19.936969    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880339    2.161938   21.053544    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019538    6.776518   21.068583    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818021    8.698240   19.992537    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108917    4.469056   19.977269    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140609    6.381123   20.828549    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:51:37  -6.91   +inf  -266.285737    2             
iter:   2  17:52:43  -6.66  -4.31  -266.285742    2             
iter:   3  17:53:48  -7.56  -4.41  -266.285687    2             

Converged after 3 iterations.

Dipole moment: (28.926800, 27.320495, -1.065670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.857245
Potential:     +456.740942
External:        +0.000000
XC:            -124.788230
Entropy (-ST):   -0.541798
Local:          +10.889746
--------------------------
Free energy:   -266.556586
Extrapolated:  -266.285687

Fermi level: -3.20235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47393    0.23449
  0   295     -3.36650    0.20943
  0   296     -3.33766    0.19866
  0   297     -3.22199    0.13723

  1   294     -3.60410    0.24558
  1   295     -3.48029    0.23539
  1   296     -3.43016    0.22676
  1   297     -3.30207    0.18263



Forces in eV/Ang:
  0 Cu    0.01020    0.00545    0.04369
  1 Cu   -0.00179   -0.00908    0.04576
  2 Cu   -0.01133    0.00458    0.04133
  3 Cu   -0.00374   -0.00509    0.04452
  4 Cu    0.05550   -0.00786   -0.04583
  5 Cu    0.01035    0.01473   -0.05027
  6 Cu    0.01399    0.04538    0.01277
  7 Cu   -0.00251    0.01056   -0.03034
  8 Cu   -0.00289   -0.00566   -0.00942
  9 Cu    0.00603    0.00002   -0.00218
 10 Cu    0.00800   -0.00403   -0.01279
 11 Cu    0.00239   -0.00100    0.00052
 12 Cu    0.00619   -0.00276   -0.00592
 13 Cu    0.01811   -0.02011   -0.03199
 14 Cu    0.01057   -0.00190    0.00076
 15 Cu   -0.01001   -0.01330   -0.02187
 16 Cu    0.00037    0.01353    0.03144
 17 Cu   -0.00533    0.00637    0.03638
 18 Cu    0.00015    0.00491    0.05287
 19 Cu    0.01001    0.00515    0.04013
 20 Cu    0.01209   -0.00696   -0.03685
 21 Cu   -0.00342    0.00508   -0.00311
 22 Cu    0.01594    0.01195    0.00482
 23 Cu    0.00469   -0.00308    0.00132
 24 Cu    0.00246   -0.00297   -0.00110
 25 Cu    0.00283   -0.00361   -0.00120
 26 Cu   -0.00013   -0.00604   -0.00222
 27 Cu    0.00850   -0.00641    0.00268
 28 Cu    0.00653   -0.00901   -0.00261
 29 Cu    0.00141   -0.00932   -0.00376
 30 Cu    0.00208   -0.00716    0.04954
 31 Cu    0.00655   -0.00920    0.03689
 32 Cu    0.03482    0.01549    0.01155
 33 Cu   -0.01124   -0.01123   -0.06389
 34 Cu    0.00726   -0.00773   -0.00801
 35 Cu    0.00375   -0.00462   -0.00048
 36 Cu    0.01803   -0.01336    0.00761
 37 Cu    0.00234   -0.00638   -0.00160
 38 Cu   -0.00066    0.00565    0.05500
 39 Cu   -0.00441   -0.00511    0.04612
 40 Cu    0.00365   -0.01660   -0.01213
 41 Cu    0.02171   -0.03167   -0.00132
 42 Cu    0.02271    0.05357   -0.04175
 43 Cu    0.00282   -0.00253   -0.00016
 44 Cu    0.00185    0.00003   -0.00270
 45 Cu    0.01096   -0.00901   -0.00372
 46 Cu    0.00726   -0.00214   -0.00081
 47 Cu   -0.00135   -0.00982   -0.00064
 48 H    -0.00922    0.02309   -0.00736
 49 H    -0.05256   -0.00844   -0.08280
 50 H     0.01344   -0.00632   -0.00382
 51 H     0.03840    0.03407   -0.02388
 52 H    -0.29830    0.00599   -0.10795
 53 H    -0.00308   -0.00334   -0.00029
 54 H    -0.00745    0.00466    0.02014
 55 H     0.00798    0.00931   -0.01062
 56 H     0.00751    0.03955   -0.06700
 57 H     0.00121   -0.00135    0.00397
 58 H     0.00355   -0.00214   -0.00458
 59 H     0.00121   -0.00311    0.00135
 60 H     0.00004    0.00157    0.00109
 61 H    -0.00476   -0.00525    0.00351
 62 H    -0.00024   -0.00539   -0.00398
 63 H     0.00151   -0.00435   -0.00897
 64 H     0.00276   -0.00665    0.00108
 65 O     0.07446   -0.03382    0.12069
 66 O    -0.02272   -0.03556   -0.12452
 67 O    -0.00183   -0.00063    0.00969
 68 O    -0.01566   -0.01009   -0.00032
 69 O     0.00131    0.00172    0.00909
 70 O    -0.00183   -0.00754    0.00280
 71 O    -0.01512    0.01712    0.00035
 72 O    -0.00906    0.00011    0.01165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195231    1.498917   14.204395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472784    3.715989   14.175019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749425    1.495193   14.200802    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035397    3.717182   14.209801    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371715    4.464955   16.283137    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071284    2.225077   16.305852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799282    4.467775   16.362758    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494836    2.240537   16.337163    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751352    5.928198   14.219428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039072    8.166195   14.186272    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319969    5.938870   14.196022    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602171    8.166390   14.187893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632713    6.686690   16.285593    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335240    8.908491   16.287238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057602    6.692935   16.283701    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316761    1.493273   14.193559    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624049    3.716151   14.200412    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236228    4.445636   16.324095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612532    2.227644   16.275648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185211    5.931875   14.208102    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465163    8.164856   14.182630    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762563    8.910605   16.263030    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477392    6.709380   16.284628    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195337    8.922232   16.264013    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302490    1.223618   20.056919    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114820    2.084077   19.080153    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856976    2.084867   20.877709    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914921    4.273789   19.871500    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868184    3.522105   17.364133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646744    3.570292   20.090816    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899487    4.701958   19.039814    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502989    1.283546   20.761226    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239631    3.437539   20.164511    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433304    5.902269   20.810721    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715544    6.635219   20.960072    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798043    8.687277   20.045078    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001313    8.759964   19.024752    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595356    7.827517   20.449751    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969158    8.466015   18.980351    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684032    5.591296   20.395983    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597773    7.178907   20.576547    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485572    2.106410   19.993745    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885076    4.235084   19.627023    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097458    8.679365   19.936987    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880291    2.161949   21.053529    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019537    6.776515   21.068601    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818025    8.698227   19.992547    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108900    4.469086   19.977254    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140576    6.381108   20.828569    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:32  -6.63   +inf  -266.285880    2             
iter:   2  17:59:37  -7.13  -4.46  -266.285831    2             
iter:   3  18:00:43  -7.72  -4.72  -266.285818    2             

Converged after 3 iterations.

Dipole moment: (28.927771, 27.321642, -1.066569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.998728
Potential:     +456.865799
External:        +0.000000
XC:            -124.771319
Entropy (-ST):   -0.541765
Local:          +10.889312
--------------------------
Free energy:   -266.556700
Extrapolated:  -266.285818

Fermi level: -3.20269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47424    0.23448
  0   295     -3.36680    0.20942
  0   296     -3.33797    0.19864
  0   297     -3.22230    0.13721

  1   294     -3.60446    0.24558
  1   295     -3.48062    0.23539
  1   296     -3.43049    0.22676
  1   297     -3.30245    0.18264



Forces in eV/Ang:
  0 Cu    0.01019    0.00581    0.04478
  1 Cu   -0.00161   -0.00968    0.04675
  2 Cu   -0.01147    0.00488    0.04240
  3 Cu   -0.00392   -0.00559    0.04552
  4 Cu    0.05514   -0.00835   -0.04461
  5 Cu    0.01024    0.01458   -0.04912
  6 Cu    0.01428    0.04489    0.01331
  7 Cu   -0.00262    0.01037   -0.02991
  8 Cu   -0.00208   -0.00602   -0.00911
  9 Cu    0.00627   -0.00010   -0.00166
 10 Cu    0.00696   -0.00403   -0.01216
 11 Cu    0.00181   -0.00060    0.00166
 12 Cu    0.00475   -0.00330   -0.00187
 13 Cu    0.01828   -0.01963   -0.02741
 14 Cu    0.01235   -0.00148    0.00239
 15 Cu   -0.00992   -0.01472   -0.01967
 16 Cu    0.00063    0.01318    0.03222
 17 Cu   -0.00523    0.00685    0.03723
 18 Cu    0.00003    0.00463    0.05371
 19 Cu    0.01017    0.00570    0.04097
 20 Cu    0.01233   -0.00647   -0.03581
 21 Cu   -0.00349    0.00516   -0.00180
 22 Cu    0.01645    0.01198    0.00622
 23 Cu    0.00407   -0.00262    0.00215
 24 Cu    0.00174   -0.00360   -0.00054
 25 Cu    0.00281   -0.00333   -0.00047
 26 Cu    0.00079   -0.00664   -0.00163
 27 Cu    0.00795   -0.00569    0.00510
 28 Cu    0.00720   -0.00850    0.00171
 29 Cu    0.00143   -0.00959   -0.00130
 30 Cu    0.00224   -0.00681    0.05027
 31 Cu    0.00655   -0.00969    0.03778
 32 Cu    0.03503    0.01537    0.01196
 33 Cu   -0.01114   -0.01149   -0.06258
 34 Cu    0.00740   -0.00778   -0.00764
 35 Cu    0.00416   -0.00433   -0.00020
 36 Cu    0.01735   -0.01320    0.00899
 37 Cu    0.00201   -0.00717    0.00347
 38 Cu   -0.00079    0.00544    0.05592
 39 Cu   -0.00468   -0.00462    0.04701
 40 Cu    0.00384   -0.01632   -0.01059
 41 Cu    0.02129   -0.03116    0.00013
 42 Cu    0.02227    0.05372   -0.03977
 43 Cu    0.00341   -0.00177    0.00031
 44 Cu    0.00172   -0.00045   -0.00173
 45 Cu    0.01023   -0.00861   -0.00072
 46 Cu    0.00779   -0.00133    0.00057
 47 Cu   -0.00136   -0.00936    0.00259
 48 H    -0.00615    0.01876   -0.00608
 49 H    -0.04422   -0.00800   -0.06236
 50 H     0.01144   -0.00618   -0.00333
 51 H     0.03593    0.03391   -0.02360
 52 H    -0.29815    0.00516   -0.10767
 53 H    -0.00274   -0.00313   -0.00015
 54 H    -0.00814    0.00530    0.01806
 55 H     0.00708    0.00759   -0.01132
 56 H     0.00761    0.03849   -0.06706
 57 H     0.00107   -0.00118    0.00404
 58 H     0.00355   -0.00209   -0.00455
 59 H     0.00083   -0.00306    0.00134
 60 H     0.00007    0.00166    0.00127
 61 H    -0.00460   -0.00484    0.00332
 62 H    -0.00005   -0.00503   -0.00255
 63 H     0.00197   -0.00363   -0.00887
 64 H     0.00230   -0.00605    0.00083
 65 O     0.06561   -0.02874    0.10603
 66 O    -0.02083   -0.03586   -0.12435
 67 O    -0.00124   -0.00242    0.00764
 68 O    -0.01311   -0.00877   -0.00135
 69 O     0.00059    0.00107    0.00875
 70 O    -0.00088   -0.00727    0.00146
 71 O    -0.01555    0.01648    0.00038
 72 O    -0.00893   -0.00141    0.01073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195219    1.498907   14.204379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472785    3.715989   14.175031    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749439    1.495187   14.200779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035398    3.717179   14.209793    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371695    4.464958   16.283134    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071280    2.225072   16.305848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799261    4.467778   16.362730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494800    2.240539   16.337153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751355    5.928191   14.219429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039067    8.166190   14.186273    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319966    5.938864   14.196024    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602165    8.166382   14.187890    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632709    6.686694   16.285605    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335237    8.908494   16.287242    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057586    6.692923   16.283696    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316760    1.493260   14.193560    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624033    3.716138   14.200404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236206    4.445632   16.324068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612530    2.227643   16.275659    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185209    5.931881   14.208087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465161    8.164861   14.182626    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762576    8.910589   16.263034    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477389    6.709372   16.284626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195322    8.922219   16.264025    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302464    1.223691   20.056905    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114690    2.084061   19.079929    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856996    2.084887   20.877703    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915002    4.273852   19.871327    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868243    3.522104   17.364111    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646750    3.570277   20.090805    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899443    4.701975   19.039860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503001    1.283595   20.761214    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239640    3.437612   20.164252    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433311    5.902260   20.810738    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715554    6.635196   20.960058    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798056    8.687263   20.045083    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001326    8.759978   19.024762    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595353    7.827521   20.449750    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969161    8.466012   18.980337    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684039    5.591285   20.395903    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597773    7.178876   20.576541    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485762    2.106330   19.994064    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885003    4.234957   19.626605    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097458    8.679370   19.937010    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880230    2.161964   21.053506    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019535    6.776510   21.068625    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818030    8.698210   19.992560    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108877    4.469125   19.977234    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140531    6.381085   20.828595    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:30  -5.55   +inf  -266.287063    2             
iter:   2  18:07:35  -5.45  -3.70  -266.286716    2             
iter:   3  18:08:41  -6.28  -3.84  -266.285947    2             
iter:   4  18:09:46  -6.77  -4.58  -266.285920    2             
iter:   5  18:10:52  -7.23  -4.83  -266.285929    2             
iter:   6  18:11:57  -8.34  -5.19  -266.285930    2             

Converged after 6 iterations.

Dipole moment: (28.929102, 27.322810, -1.066197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.967097
Potential:     +456.834192
External:        +0.000000
XC:            -124.771880
Entropy (-ST):   -0.541779
Local:          +10.889745
--------------------------
Free energy:   -266.556820
Extrapolated:  -266.285930

Fermi level: -3.20279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47439    0.23449
  0   295     -3.36693    0.20943
  0   296     -3.33806    0.19864
  0   297     -3.22241    0.13722

  1   294     -3.60455    0.24558
  1   295     -3.48074    0.23539
  1   296     -3.43059    0.22676
  1   297     -3.30251    0.18263



Forces in eV/Ang:
  0 Cu    0.01022    0.00559    0.04375
  1 Cu   -0.00167   -0.00932    0.04579
  2 Cu   -0.01140    0.00470    0.04138
  3 Cu   -0.00382   -0.00526    0.04453
  4 Cu    0.05532   -0.00795   -0.04550
  5 Cu    0.01031    0.01471   -0.05003
  6 Cu    0.01416    0.04524    0.01275
  7 Cu   -0.00250    0.01047   -0.03054
  8 Cu   -0.00235   -0.00567   -0.00898
  9 Cu    0.00599   -0.00025   -0.00216
 10 Cu    0.00723   -0.00385   -0.01201
 11 Cu    0.00220   -0.00089    0.00108
 12 Cu    0.00557   -0.00302   -0.00353
 13 Cu    0.01799   -0.01993   -0.02917
 14 Cu    0.01160   -0.00185    0.00170
 15 Cu   -0.00972   -0.01427   -0.02051
 16 Cu    0.00048    0.01337    0.03136
 17 Cu   -0.00529    0.00652    0.03632
 18 Cu    0.00011    0.00480    0.05286
 19 Cu    0.01009    0.00535    0.04011
 20 Cu    0.01216   -0.00684   -0.03665
 21 Cu   -0.00343    0.00511   -0.00281
 22 Cu    0.01619    0.01190    0.00531
 23 Cu    0.00434   -0.00283    0.00147
 24 Cu    0.00220   -0.00332   -0.00083
 25 Cu    0.00299   -0.00355   -0.00083
 26 Cu    0.00035   -0.00644   -0.00180
 27 Cu    0.00808   -0.00613    0.00409
 28 Cu    0.00690   -0.00882    0.00013
 29 Cu    0.00175   -0.00935   -0.00224
 30 Cu    0.00214   -0.00700    0.04942
 31 Cu    0.00651   -0.00937    0.03684
 32 Cu    0.03486    0.01548    0.01138
 33 Cu   -0.01121   -0.01119   -0.06343
 34 Cu    0.00737   -0.00756   -0.00782
 35 Cu    0.00404   -0.00440   -0.00031
 36 Cu    0.01749   -0.01321    0.00840
 37 Cu    0.00211   -0.00681    0.00204
 38 Cu   -0.00072    0.00557    0.05499
 39 Cu   -0.00453   -0.00494    0.04608
 40 Cu    0.00375   -0.01658   -0.01164
 41 Cu    0.02153   -0.03155   -0.00089
 42 Cu    0.02247    0.05359   -0.04101
 43 Cu    0.00293   -0.00226    0.00016
 44 Cu    0.00172   -0.00017   -0.00205
 45 Cu    0.01025   -0.00845   -0.00193
 46 Cu    0.00732   -0.00150    0.00015
 47 Cu   -0.00110   -0.00943    0.00135
 48 H    -0.00171    0.01149   -0.00527
 49 H    -0.03398   -0.00695   -0.03694
 50 H     0.00821   -0.00595   -0.00255
 51 H     0.03277    0.03374   -0.02275
 52 H    -0.29836    0.00515   -0.10772
 53 H    -0.00189   -0.00189   -0.00005
 54 H    -0.00864    0.00593    0.01564
 55 H     0.00622    0.00564   -0.01185
 56 H     0.00780    0.03722   -0.06629
 57 H     0.00099   -0.00087    0.00415
 58 H     0.00378   -0.00198   -0.00436
 59 H     0.00047   -0.00310    0.00140
 60 H    -0.00004    0.00160    0.00167
 61 H    -0.00440   -0.00469    0.00324
 62 H     0.00018   -0.00478   -0.00096
 63 H     0.00239   -0.00286   -0.00855
 64 H     0.00159   -0.00517    0.00057
 65 O     0.04369   -0.01943    0.06743
 66 O    -0.01598   -0.03164   -0.12342
 67 O    -0.00148   -0.00331    0.00535
 68 O    -0.00715   -0.00570   -0.00105
 69 O     0.00073    0.00086    0.00852
 70 O    -0.00065   -0.00740    0.00141
 71 O    -0.01522    0.01371    0.00465
 72 O    -0.00891   -0.00426    0.01070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195204    1.498895   14.204359    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472785    3.715988   14.175045    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749456    1.495178   14.200749    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035398    3.717175   14.209783    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371669    4.464962   16.283131    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071274    2.225067   16.305843    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799235    4.467780   16.362693    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494754    2.240542   16.337140    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751359    5.928183   14.219431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039061    8.166184   14.186276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319963    5.938856   14.196027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602158    8.166372   14.187887    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632705    6.686701   16.285620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335233    8.908497   16.287247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057566    6.692907   16.283689    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316759    1.493245   14.193561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.624012    3.716123   14.200393    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236177    4.445627   16.324034    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612528    2.227640   16.275675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185207    5.931888   14.208068    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465159    8.164867   14.182621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762592    8.910569   16.263038    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477387    6.709362   16.284624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195302    8.922202   16.264040    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302439    1.223772   20.056889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114542    2.084042   19.079689    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857016    2.084912   20.877697    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915100    4.273932   19.871107    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868320    3.522101   17.364083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646759    3.570260   20.090791    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899386    4.701999   19.039914    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503014    1.283655   20.761196    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239650    3.437704   20.163921    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433318    5.902248   20.810759    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715568    6.635166   20.960039    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798072    8.687247   20.045091    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001342    8.759995   19.024776    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595349    7.827527   20.449747    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969165    8.466010   18.980322    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684049    5.591273   20.395801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597772    7.178839   20.576533    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485977    2.106240   19.994423    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884915    4.234798   19.626069    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097459    8.679374   19.937036    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880159    2.161988   21.053477    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019532    6.776504   21.068655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818037    8.698187   19.992576    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108846    4.469172   19.977214    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140473    6.381051   20.828627    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:41  -6.24   +inf  -266.286121    2             
iter:   2  18:14:47  -7.07  -4.42  -266.286084    2             
iter:   3  18:15:52  -7.44  -4.65  -266.286054    2             

Converged after 3 iterations.

Dipole moment: (28.932044, 27.323627, -1.064744) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.801326
Potential:     +456.682269
External:        +0.000000
XC:            -124.785410
Entropy (-ST):   -0.541812
Local:          +10.889319
--------------------------
Free energy:   -266.556961
Extrapolated:  -266.286054

Fermi level: -3.20179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47327    0.23447
  0   295     -3.36597    0.20945
  0   296     -3.33717    0.19869
  0   297     -3.22148    0.13727

  1   294     -3.60348    0.24558
  1   295     -3.47969    0.23538
  1   296     -3.42956    0.22675
  1   297     -3.30148    0.18261



Forces in eV/Ang:
  0 Cu    0.01011    0.00534    0.04356
  1 Cu   -0.00193   -0.00895    0.04568
  2 Cu   -0.01121    0.00445    0.04125
  3 Cu   -0.00366   -0.00509    0.04446
  4 Cu    0.05562   -0.00794   -0.04649
  5 Cu    0.01039    0.01464   -0.05088
  6 Cu    0.01373    0.04520    0.01251
  7 Cu   -0.00251    0.01054   -0.03039
  8 Cu   -0.00306   -0.00577   -0.01040
  9 Cu    0.00603    0.00061   -0.00351
 10 Cu    0.00824   -0.00436   -0.01405
 11 Cu    0.00217   -0.00092   -0.00069
 12 Cu    0.00699   -0.00310   -0.00917
 13 Cu    0.01862   -0.01969   -0.03532
 14 Cu    0.00970   -0.00180   -0.00099
 15 Cu   -0.00926   -0.01131   -0.02370
 16 Cu    0.00025    0.01370    0.03136
 17 Cu   -0.00535    0.00633    0.03635
 18 Cu    0.00018    0.00498    0.05281
 19 Cu    0.00992    0.00506    0.04003
 20 Cu    0.01201   -0.00693   -0.03730
 21 Cu   -0.00341    0.00511   -0.00368
 22 Cu    0.01561    0.01215    0.00393
 23 Cu    0.00471   -0.00299    0.00076
 24 Cu    0.00274   -0.00275   -0.00244
 25 Cu    0.00239   -0.00326   -0.00233
 26 Cu   -0.00055   -0.00545   -0.00368
 27 Cu    0.00902   -0.00697   -0.00043
 28 Cu    0.00623   -0.00912   -0.00637
 29 Cu    0.00087   -0.00929   -0.00666
 30 Cu    0.00205   -0.00730    0.04966
 31 Cu    0.00662   -0.00916    0.03688
 32 Cu    0.03482    0.01535    0.01153
 33 Cu   -0.01116   -0.01155   -0.06477
 34 Cu    0.00703   -0.00803   -0.00939
 35 Cu    0.00413   -0.00444   -0.00142
 36 Cu    0.01940   -0.01338    0.00639
 37 Cu    0.00158   -0.00598   -0.00570
 38 Cu   -0.00057    0.00569    0.05489
 39 Cu   -0.00430   -0.00516    0.04607
 40 Cu    0.00355   -0.01627   -0.01285
 41 Cu    0.02185   -0.03154   -0.00176
 42 Cu    0.02306    0.05356   -0.04275
 43 Cu    0.00311   -0.00298   -0.00052
 44 Cu    0.00213   -0.00015   -0.00402
 45 Cu    0.01137   -0.00977   -0.00734
 46 Cu    0.00740   -0.00312   -0.00352
 47 Cu   -0.00155   -0.01007   -0.00425
 48 H     0.00423    0.00380   -0.00211
 49 H    -0.02326   -0.00681   -0.01126
 50 H     0.00472   -0.00595   -0.00110
 51 H     0.02917    0.03365   -0.02369
 52 H    -0.29857    0.00616   -0.10794
 53 H    -0.00040   -0.00045    0.00025
 54 H    -0.00922    0.00726    0.01250
 55 H     0.00463    0.00352   -0.01254
 56 H     0.00748    0.03559   -0.06755
 57 H     0.00098   -0.00063    0.00420
 58 H     0.00400   -0.00190   -0.00423
 59 H     0.00012   -0.00323    0.00150
 60 H    -0.00013    0.00152    0.00180
 61 H    -0.00410   -0.00443    0.00325
 62 H     0.00062   -0.00473    0.00058
 63 H     0.00314   -0.00112   -0.00868
 64 H     0.00088   -0.00446    0.00023
 65 O     0.04081   -0.01950    0.06300
 66 O    -0.01599   -0.03568   -0.12722
 67 O    -0.00125   -0.00471    0.00577
 68 O    -0.00628   -0.00557   -0.00163
 69 O    -0.00006   -0.00003    0.00885
 70 O    -0.00063   -0.00746    0.00167
 71 O    -0.01631    0.01394    0.00531
 72 O    -0.00986   -0.00500    0.00881

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195184    1.498881   14.204332    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472787    3.715988   14.175062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749478    1.495168   14.200711    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035399    3.717170   14.209768    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371639    4.464968   16.283121    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071268    2.225060   16.305830    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799201    4.467783   16.362645    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494699    2.240548   16.337119    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751364    5.928172   14.219432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039055    8.166177   14.186276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319958    5.938846   14.196028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602147    8.166360   14.187881    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632699    6.686708   16.285634    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335227    8.908500   16.287246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057540    6.692887   16.283675    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316757    1.493226   14.193561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623987    3.716103   14.200379    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236144    4.445622   16.323989    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612524    2.227639   16.275686    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185204    5.931897   14.208044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465156    8.164875   14.182612    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762613    8.910542   16.263038    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477383    6.709347   16.284616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195277    8.922180   16.264053    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302421    1.223854   20.056875    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114387    2.084020   19.079459    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857033    2.084943   20.877691    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915213    4.274031   19.870835    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868415    3.522099   17.364048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646773    3.570242   20.090775    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899314    4.702031   19.039973    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503028    1.283723   20.761172    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239664    3.437814   20.163510    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433328    5.902235   20.810786    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715585    6.635130   20.960017    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798091    8.687226   20.045100    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001361    8.760017   19.024794    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595345    7.827536   20.449744    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969172    8.466007   18.980308    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684063    5.591261   20.395674    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597769    7.178794   20.576522    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486216    2.106139   19.994822    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884812    4.234599   19.625401    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097460    8.679374   19.937064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880078    2.162021   21.053441    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019528    6.776494   21.068693    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818047    8.698160   19.992595    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108806    4.469228   19.977193    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140400    6.381005   20.828664    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:58  -5.16   +inf  -266.289107    3             
iter:   2  18:24:04  -5.10  -3.53  -266.287906    2             
iter:   3  18:25:09  -5.94  -3.67  -266.286338    2             
iter:   4  18:26:15  -6.15  -4.46  -266.286188    2             
iter:   5  18:27:20  -7.47  -4.80  -266.286176    2             

Converged after 5 iterations.

Dipole moment: (28.933278, 27.326028, -1.066260) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.969819
Potential:     +456.829758
External:        +0.000000
XC:            -124.765181
Entropy (-ST):   -0.541778
Local:          +10.889955
--------------------------
Free energy:   -266.557065
Extrapolated:  -266.286176

Fermi level: -3.20274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47431    0.23449
  0   295     -3.36690    0.20944
  0   296     -3.33801    0.19864
  0   297     -3.22238    0.13724

  1   294     -3.60445    0.24558
  1   295     -3.48069    0.23539
  1   296     -3.43052    0.22675
  1   297     -3.30246    0.18263



Forces in eV/Ang:
  0 Cu    0.01020    0.00531    0.04403
  1 Cu   -0.00190   -0.00897    0.04607
  2 Cu   -0.01122    0.00443    0.04161
  3 Cu   -0.00361   -0.00502    0.04488
  4 Cu    0.05546   -0.00780   -0.04566
  5 Cu    0.01044    0.01470   -0.05013
  6 Cu    0.01381    0.04527    0.01279
  7 Cu   -0.00243    0.01039   -0.03012
  8 Cu   -0.00267   -0.00566   -0.00888
  9 Cu    0.00578   -0.00012   -0.00287
 10 Cu    0.00756   -0.00418   -0.01216
 11 Cu    0.00242   -0.00119    0.00042
 12 Cu    0.00709   -0.00392   -0.00307
 13 Cu    0.01940   -0.02022   -0.02887
 14 Cu    0.01133   -0.00177    0.00167
 15 Cu   -0.00978   -0.01376   -0.02021
 16 Cu    0.00024    0.01371    0.03166
 17 Cu   -0.00537    0.00630    0.03671
 18 Cu    0.00016    0.00502    0.05324
 19 Cu    0.00992    0.00509    0.04048
 20 Cu    0.01193   -0.00697   -0.03660
 21 Cu   -0.00344    0.00519   -0.00318
 22 Cu    0.01579    0.01203    0.00481
 23 Cu    0.00450   -0.00266    0.00091
 24 Cu    0.00264   -0.00287   -0.00128
 25 Cu    0.00290   -0.00336   -0.00126
 26 Cu   -0.00020   -0.00586   -0.00205
 27 Cu    0.00842   -0.00659    0.00403
 28 Cu    0.00680   -0.00821    0.00051
 29 Cu    0.00187   -0.00889   -0.00217
 30 Cu    0.00199   -0.00729    0.04992
 31 Cu    0.00656   -0.00914    0.03713
 32 Cu    0.03471    0.01533    0.01177
 33 Cu   -0.01107   -0.01123   -0.06372
 34 Cu    0.00721   -0.00771   -0.00786
 35 Cu    0.00413   -0.00443   -0.00034
 36 Cu    0.01746   -0.01359    0.00993
 37 Cu    0.00126   -0.00644    0.00377
 38 Cu   -0.00054    0.00575    0.05525
 39 Cu   -0.00428   -0.00518    0.04640
 40 Cu    0.00363   -0.01649   -0.01210
 41 Cu    0.02184   -0.03167   -0.00116
 42 Cu    0.02289    0.05351   -0.04174
 43 Cu    0.00275   -0.00272    0.00025
 44 Cu    0.00195   -0.00003   -0.00242
 45 Cu    0.01064   -0.00848   -0.00218
 46 Cu    0.00695   -0.00190    0.00041
 47 Cu   -0.00148   -0.00902    0.00165
 48 H     0.00849   -0.00370   -0.00185
 49 H    -0.01078   -0.00532    0.02009
 50 H     0.00138   -0.00548   -0.00060
 51 H     0.02516    0.03332   -0.02235
 52 H    -0.29880    0.00522   -0.10744
 53 H    -0.00004    0.00029    0.00033
 54 H    -0.01027    0.00780    0.00958
 55 H     0.00382    0.00120   -0.01336
 56 H     0.00819    0.03355   -0.06633
 57 H     0.00074   -0.00032    0.00440
 58 H     0.00419   -0.00184   -0.00400
 59 H    -0.00036   -0.00319    0.00157
 60 H    -0.00011    0.00162    0.00225
 61 H    -0.00390   -0.00404    0.00302
 62 H     0.00073   -0.00418    0.00256
 63 H     0.00365   -0.00061   -0.00842
 64 H    -0.00002   -0.00340   -0.00009
 65 O     0.01005   -0.00407    0.00973
 66 O    -0.00869   -0.02922   -0.12453
 67 O    -0.00104   -0.00699    0.00143
 68 O     0.00211   -0.00050   -0.00200
 69 O    -0.00028   -0.00056    0.00826
 70 O     0.00037   -0.00746    0.00060
 71 O    -0.01583    0.01018    0.01012
 72 O    -0.00966   -0.00965    0.00866

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195160    1.498863   14.204301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472787    3.715987   14.175080    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749504    1.495155   14.200666    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035401    3.717163   14.209750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371603    4.464973   16.283112    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071261    2.225052   16.305818    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799161    4.467786   16.362588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494632    2.240556   16.337097    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751370    5.928159   14.219432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039047    8.166169   14.186277    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319952    5.938834   14.196030    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602134    8.166346   14.187875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632693    6.686716   16.285651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335220    8.908505   16.287248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057510    6.692865   16.283661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316755    1.493203   14.193561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623957    3.716080   14.200362    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236103    4.445614   16.323938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612519    2.227637   16.275706    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185200    5.931906   14.208016    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465152    8.164884   14.182603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762638    8.910512   16.263039    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477378    6.709330   16.284609    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195247    8.922154   16.264071    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302415    1.223926   20.056863    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114239    2.083996   19.079276    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857041    2.084982   20.877687    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915336    4.274149   19.870511    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868529    3.522094   17.364007    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646793    3.570225   20.090756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899225    4.702072   19.040035    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503040    1.283797   20.761141    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239680    3.437939   20.163019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433339    5.902220   20.810819    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715606    6.635087   20.959990    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798112    8.687201   20.045111    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001384    8.760042   19.024816    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595340    7.827547   20.449740    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969180    8.466005   18.980297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684081    5.591250   20.395523    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597764    7.178744   20.576508    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486442    2.106046   19.995196    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884702    4.234367   19.624603    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097462    8.679369   19.937092    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879999    2.162069   21.053395    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019521    6.776481   21.068738    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818061    8.698127   19.992616    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108758    4.469289   19.977177    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140312    6.380941   20.828707    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:16  -6.03   +inf  -266.286389    2             
iter:   2  18:33:22  -7.00  -4.42  -266.286334    2             
iter:   3  18:34:27  -7.32  -4.61  -266.286297    2             
iter:   4  18:35:32  -6.63  -4.73  -266.286290    2             
iter:   5  18:36:38  -7.66  -5.12  -266.286289    2             

Converged after 5 iterations.

Dipole moment: (28.936336, 27.328285, -1.066422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.983896
Potential:     +456.838906
External:        +0.000000
XC:            -124.761126
Entropy (-ST):   -0.541773
Local:          +10.890714
--------------------------
Free energy:   -266.557175
Extrapolated:  -266.286289

Fermi level: -3.20272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47428    0.23449
  0   295     -3.36689    0.20944
  0   296     -3.33798    0.19864
  0   297     -3.22241    0.13726

  1   294     -3.60442    0.24558
  1   295     -3.48068    0.23539
  1   296     -3.43050    0.22676
  1   297     -3.30243    0.18262



Forces in eV/Ang:
  0 Cu    0.00999    0.00574    0.04430
  1 Cu   -0.00173   -0.00941    0.04625
  2 Cu   -0.01137    0.00485    0.04194
  3 Cu   -0.00402   -0.00540    0.04518
  4 Cu    0.05492   -0.00802   -0.04516
  5 Cu    0.01008    0.01469   -0.04981
  6 Cu    0.01426    0.04501    0.01293
  7 Cu   -0.00256    0.01039   -0.03025
  8 Cu   -0.00195   -0.00576   -0.00844
  9 Cu    0.00570   -0.00030   -0.00240
 10 Cu    0.00651   -0.00398   -0.01127
 11 Cu    0.00193   -0.00102    0.00113
 12 Cu    0.00625   -0.00341   -0.00380
 13 Cu    0.01780   -0.01987   -0.02938
 14 Cu    0.01169   -0.00169    0.00149
 15 Cu   -0.00900   -0.01442   -0.02076
 16 Cu    0.00067    0.01326    0.03200
 17 Cu   -0.00509    0.00665    0.03699
 18 Cu   -0.00010    0.00466    0.05359
 19 Cu    0.01005    0.00547    0.04073
 20 Cu    0.01237   -0.00679   -0.03625
 21 Cu   -0.00351    0.00510   -0.00242
 22 Cu    0.01635    0.01195    0.00544
 23 Cu    0.00389   -0.00253    0.00135
 24 Cu    0.00208   -0.00323   -0.00077
 25 Cu    0.00311   -0.00336   -0.00079
 26 Cu    0.00071   -0.00612   -0.00169
 27 Cu    0.00839   -0.00641    0.00356
 28 Cu    0.00682   -0.00883   -0.00023
 29 Cu    0.00177   -0.00895   -0.00228
 30 Cu    0.00234   -0.00690    0.04990
 31 Cu    0.00677   -0.00951    0.03739
 32 Cu    0.03519    0.01535    0.01166
 33 Cu   -0.01097   -0.01136   -0.06320
 34 Cu    0.00744   -0.00753   -0.00771
 35 Cu    0.00471   -0.00422   -0.00008
 36 Cu    0.01785   -0.01307    0.00874
 37 Cu    0.00192   -0.00677    0.00172
 38 Cu   -0.00070    0.00542    0.05572
 39 Cu   -0.00470   -0.00481    0.04685
 40 Cu    0.00379   -0.01631   -0.01151
 41 Cu    0.02122   -0.03141   -0.00050
 42 Cu    0.02244    0.05349   -0.04074
 43 Cu    0.00310   -0.00250    0.00058
 44 Cu    0.00165   -0.00019   -0.00174
 45 Cu    0.00955   -0.00810   -0.00233
 46 Cu    0.00710   -0.00149   -0.00013
 47 Cu   -0.00057   -0.00912    0.00075
 48 H     0.01350   -0.01126   -0.00027
 49 H    -0.00014   -0.00434    0.04634
 50 H    -0.00169   -0.00533    0.00042
 51 H     0.02135    0.03285   -0.02188
 52 H    -0.29883    0.00451   -0.10751
 53 H     0.00092    0.00121    0.00067
 54 H    -0.01077    0.00874    0.00675
 55 H     0.00258   -0.00094   -0.01395
 56 H     0.00826    0.03131   -0.06570
 57 H     0.00066   -0.00002    0.00448
 58 H     0.00431   -0.00171   -0.00375
 59 H    -0.00082   -0.00322    0.00158
 60 H    -0.00024    0.00157    0.00241
 61 H    -0.00355   -0.00373    0.00286
 62 H     0.00106   -0.00402    0.00404
 63 H     0.00407    0.00034   -0.00844
 64 H    -0.00077   -0.00264   -0.00043
 65 O    -0.00835    0.00437   -0.02192
 66 O    -0.00480   -0.02615   -0.12477
 67 O    -0.00107   -0.00770   -0.00046
 68 O     0.00681    0.00186   -0.00203
 69 O    -0.00046   -0.00106    0.00795
 70 O     0.00074   -0.00725    0.00007
 71 O    -0.01538    0.00801    0.01306
 72 O    -0.00964   -0.01188    0.00804

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195132    1.498841   14.204262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472788    3.715986   14.175104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749536    1.495139   14.200610    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035402    3.717155   14.209727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371557    4.464980   16.283102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071251    2.225041   16.305805    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799111    4.467790   16.362517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494548    2.240564   16.337069    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751376    5.928144   14.219432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039037    8.166158   14.186279    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319946    5.938818   14.196033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602119    8.166328   14.187867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632685    6.686726   16.285675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335212    8.908511   16.287253    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057473    6.692836   16.283645    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316752    1.493175   14.193562    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623919    3.716050   14.200341    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236050    4.445606   16.323873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612513    2.227634   16.275732    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185195    5.931918   14.207980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465147    8.164896   14.182592    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762668    8.910474   16.263042    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477372    6.709310   16.284600    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195210    8.922123   16.264095    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302429    1.223987   20.056854    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114099    2.083970   19.079161    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857038    2.085031   20.877685    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915477    4.274297   19.870100    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868675    3.522086   17.363955    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646821    3.570206   20.090732    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899108    4.702128   19.040102    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503051    1.283882   20.761097    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239703    3.438090   20.162397    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433352    5.902202   20.810861    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715634    6.635033   20.959957    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798137    8.687169   20.045125    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001413    8.760075   19.024845    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595336    7.827562   20.449734    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969192    8.466004   18.980290    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684106    5.591240   20.395331    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597753    7.178684   20.576489    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486652    2.105962   19.995536    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884579    4.234082   19.623585    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097464    8.679357   19.937117    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879918    2.162141   21.053337    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019511    6.776461   21.068794    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818080    8.698085   19.992641    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108697    4.469357   19.977171    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140199    6.380849   20.828757    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:34  -6.12   +inf  -266.286763    2             
iter:   2  18:42:40  -5.90  -3.93  -266.286694    2             
iter:   3  18:43:45  -6.79  -4.03  -266.286409    2             
iter:   4  18:44:50  -7.36  -4.88  -266.286414    2             
iter:   5  18:45:56  -8.19  -5.16  -266.286421    2             

Converged after 5 iterations.

Dipole moment: (28.939525, 27.330894, -1.066702) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.017928
Potential:     +456.866485
External:        +0.000000
XC:            -124.755642
Entropy (-ST):   -0.541765
Local:          +10.891547
--------------------------
Free energy:   -266.557304
Extrapolated:  -266.286421

Fermi level: -3.20279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47438    0.23449
  0   295     -3.36697    0.20945
  0   296     -3.33802    0.19862
  0   297     -3.22249    0.13727

  1   294     -3.60447    0.24558
  1   295     -3.48077    0.23539
  1   296     -3.43058    0.22676
  1   297     -3.30250    0.18262



Forces in eV/Ang:
  0 Cu    0.00991    0.00575    0.04447
  1 Cu   -0.00174   -0.00936    0.04637
  2 Cu   -0.01137    0.00488    0.04217
  3 Cu   -0.00410   -0.00534    0.04544
  4 Cu    0.05471   -0.00789   -0.04488
  5 Cu    0.00998    0.01472   -0.04959
  6 Cu    0.01432    0.04506    0.01307
  7 Cu   -0.00256    0.01032   -0.03003
  8 Cu   -0.00166   -0.00578   -0.00768
  9 Cu    0.00552   -0.00046   -0.00210
 10 Cu    0.00605   -0.00399   -0.01028
 11 Cu    0.00186   -0.00111    0.00150
 12 Cu    0.00674   -0.00364   -0.00247
 13 Cu    0.01775   -0.02000   -0.02807
 14 Cu    0.01202   -0.00154    0.00214
 15 Cu   -0.00875   -0.01500   -0.02008
 16 Cu    0.00075    0.01326    0.03220
 17 Cu   -0.00503    0.00662    0.03724
 18 Cu   -0.00019    0.00467    0.05387
 19 Cu    0.01006    0.00544    0.04094
 20 Cu    0.01245   -0.00693   -0.03597
 21 Cu   -0.00354    0.00511   -0.00219
 22 Cu    0.01646    0.01195    0.00566
 23 Cu    0.00369   -0.00235    0.00151
 24 Cu    0.00201   -0.00320   -0.00028
 25 Cu    0.00330   -0.00332   -0.00045
 26 Cu    0.00094   -0.00613   -0.00109
 27 Cu    0.00847   -0.00652    0.00447
 28 Cu    0.00683   -0.00875    0.00124
 29 Cu    0.00196   -0.00859   -0.00111
 30 Cu    0.00242   -0.00691    0.05003
 31 Cu    0.00687   -0.00947    0.03760
 32 Cu    0.03532    0.01529    0.01178
 33 Cu   -0.01084   -0.01123   -0.06292
 34 Cu    0.00746   -0.00743   -0.00717
 35 Cu    0.00500   -0.00406    0.00039
 36 Cu    0.01755   -0.01295    0.00990
 37 Cu    0.00197   -0.00679    0.00352
 38 Cu   -0.00069    0.00541    0.05601
 39 Cu   -0.00476   -0.00484    0.04711
 40 Cu    0.00380   -0.01635   -0.01137
 41 Cu    0.02112   -0.03152   -0.00027
 42 Cu    0.02235    0.05345   -0.04044
 43 Cu    0.00307   -0.00262    0.00116
 44 Cu    0.00160   -0.00017   -0.00098
 45 Cu    0.00905   -0.00774   -0.00120
 46 Cu    0.00686   -0.00121    0.00087
 47 Cu   -0.00017   -0.00886    0.00188
 48 H     0.01756   -0.01742    0.00097
 49 H     0.00880   -0.00351    0.06862
 50 H    -0.00431   -0.00503    0.00123
 51 H     0.01773    0.03239   -0.02205
 52 H    -0.29905    0.00403   -0.10728
 53 H     0.00165    0.00205    0.00092
 54 H    -0.01151    0.00956    0.00427
 55 H     0.00161   -0.00248   -0.01449
 56 H     0.00863    0.02873   -0.06574
 57 H     0.00054    0.00016    0.00463
 58 H     0.00446   -0.00169   -0.00348
 59 H    -0.00111   -0.00328    0.00164
 60 H    -0.00025    0.00160    0.00249
 61 H    -0.00326   -0.00342    0.00272
 62 H     0.00127   -0.00386    0.00520
 63 H     0.00451    0.00109   -0.00884
 64 H    -0.00148   -0.00214   -0.00073
 65 O    -0.02462    0.01217   -0.04947
 66 O    -0.00081   -0.02393   -0.12521
 67 O    -0.00092   -0.00893   -0.00212
 68 O     0.01108    0.00450   -0.00256
 69 O    -0.00102   -0.00167    0.00779
 70 O     0.00117   -0.00716   -0.00021
 71 O    -0.01536    0.00620    0.01592
 72 O    -0.01008   -0.01447    0.00693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195097    1.498813   14.204217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472788    3.715983   14.175134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749573    1.495120   14.200545    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035403    3.717144   14.209700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371501    4.464988   16.283093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071236    2.225029   16.305792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.799050    4.467796   16.362429    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494446    2.240571   16.337036    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751383    5.928125   14.219433    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039023    8.166145   14.186283    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319938    5.938800   14.196038    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602102    8.166305   14.187860    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632675    6.686738   16.285706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335201    8.908519   16.287263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057427    6.692802   16.283627    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316749    1.493140   14.193565    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623874    3.716015   14.200317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235985    4.445596   16.323795    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612505    2.227630   16.275770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185189    5.931933   14.207938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465140    8.164910   14.182581    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762702    8.910429   16.263048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477363    6.709286   16.284591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195165    8.922085   16.264127    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302471    1.224025   20.056850    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113980    2.083942   19.079158    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857018    2.085095   20.877686    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915632    4.274478   19.869594    ( 0.0000,  0.0000,  0.0000)
  52 H      2.868857    3.522072   17.363890    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646861    3.570189   20.090704    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898961    4.702202   19.040169    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503058    1.283977   20.761039    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239731    3.438265   20.161628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433368    5.902182   20.810913    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715670    6.634966   20.959918    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798167    8.687130   20.045143    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001448    8.760116   19.024883    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595332    7.827582   20.449726    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969209    8.466003   18.980289    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684140    5.591233   20.395092    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597736    7.178614   20.576463    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486817    2.105903   19.995795    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884449    4.233741   19.622324    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097468    8.679334   19.937137    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879844    2.162244   21.053263    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019498    6.776433   21.068862    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818107    8.698033   19.992670    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108622    4.469431   19.977178    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140058    6.380721   20.828816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:52  -5.61   +inf  -266.288105    3             
iter:   2  18:51:57  -5.28  -3.63  -266.287693    2             
iter:   3  18:53:03  -6.19  -3.74  -266.286577    2             
iter:   4  18:54:08  -7.11  -4.73  -266.286573    2             
iter:   5  18:55:14  -7.95  -4.97  -266.286582    2             

Converged after 5 iterations.

Dipole moment: (28.943145, 27.333812, -1.066215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.008610
Potential:     +456.855352
External:        +0.000000
XC:            -124.755487
Entropy (-ST):   -0.541767
Local:          +10.893046
--------------------------
Free energy:   -266.557466
Extrapolated:  -266.286582

Fermi level: -3.20242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47401    0.23449
  0   295     -3.36663    0.20945
  0   296     -3.33766    0.19863
  0   297     -3.22216    0.13729

  1   294     -3.60408    0.24558
  1   295     -3.48040    0.23539
  1   296     -3.43020    0.22675
  1   297     -3.30210    0.18261



Forces in eV/Ang:
  0 Cu    0.00989    0.00573    0.04444
  1 Cu   -0.00176   -0.00932    0.04636
  2 Cu   -0.01134    0.00486    0.04211
  3 Cu   -0.00409   -0.00529    0.04538
  4 Cu    0.05471   -0.00786   -0.04505
  5 Cu    0.01001    0.01470   -0.04973
  6 Cu    0.01428    0.04500    0.01302
  7 Cu   -0.00255    0.01028   -0.03015
  8 Cu   -0.00156   -0.00565   -0.00745
  9 Cu    0.00542   -0.00049   -0.00239
 10 Cu    0.00575   -0.00391   -0.00997
 11 Cu    0.00181   -0.00111    0.00152
 12 Cu    0.00681   -0.00354   -0.00352
 13 Cu    0.01725   -0.01975   -0.02900
 14 Cu    0.01228   -0.00158    0.00193
 15 Cu   -0.00789   -0.01482   -0.02060
 16 Cu    0.00074    0.01329    0.03219
 17 Cu   -0.00502    0.00657    0.03721
 18 Cu   -0.00019    0.00471    0.05383
 19 Cu    0.01004    0.00538    0.04090
 20 Cu    0.01244   -0.00695   -0.03607
 21 Cu   -0.00353    0.00509   -0.00237
 22 Cu    0.01641    0.01195    0.00552
 23 Cu    0.00355   -0.00222    0.00140
 24 Cu    0.00210   -0.00319   -0.00041
 25 Cu    0.00332   -0.00325   -0.00053
 26 Cu    0.00100   -0.00603   -0.00114
 27 Cu    0.00841   -0.00665    0.00350
 28 Cu    0.00678   -0.00914    0.00009
 29 Cu    0.00218   -0.00841   -0.00182
 30 Cu    0.00240   -0.00694    0.05000
 31 Cu    0.00688   -0.00942    0.03759
 32 Cu    0.03529    0.01528    0.01170
 33 Cu   -0.01085   -0.01122   -0.06302
 34 Cu    0.00746   -0.00730   -0.00734
 35 Cu    0.00526   -0.00393    0.00048
 36 Cu    0.01787   -0.01258    0.00925
 37 Cu    0.00187   -0.00684    0.00179
 38 Cu   -0.00068    0.00545    0.05595
 39 Cu   -0.00475   -0.00489    0.04707
 40 Cu    0.00380   -0.01633   -0.01148
 41 Cu    0.02110   -0.03151   -0.00033
 42 Cu    0.02238    0.05343   -0.04054
 43 Cu    0.00309   -0.00274    0.00140
 44 Cu    0.00163   -0.00034   -0.00098
 45 Cu    0.00870   -0.00759   -0.00210
 46 Cu    0.00680   -0.00120    0.00015
 47 Cu    0.00010   -0.00885    0.00069
 48 H     0.02047   -0.02175    0.00186
 49 H     0.01426   -0.00296    0.08268
 50 H    -0.00600   -0.00472    0.00186
 51 H     0.01465    0.03187   -0.02336
 52 H    -0.29914    0.00346   -0.10720
 53 H     0.00225    0.00267    0.00113
 54 H    -0.01222    0.01035    0.00256
 55 H     0.00087   -0.00323   -0.01489
 56 H     0.00908    0.02577   -0.06680
 57 H     0.00044    0.00022    0.00477
 58 H     0.00454   -0.00173   -0.00321
 59 H    -0.00126   -0.00341    0.00166
 60 H    -0.00020    0.00167    0.00237
 61 H    -0.00297   -0.00314    0.00256
 62 H     0.00143   -0.00388    0.00573
 63 H     0.00498    0.00185   -0.00978
 64 H    -0.00200   -0.00211   -0.00101
 65 O    -0.03592    0.01725   -0.06822
 66 O     0.00186   -0.02411   -0.12797
 67 O    -0.00101   -0.00977   -0.00276
 68 O     0.01380    0.00627   -0.00342
 69 O    -0.00187   -0.00255    0.00773
 70 O     0.00148   -0.00704   -0.00028
 71 O    -0.01556    0.00528    0.01790
 72 O    -0.01088   -0.01631    0.00497

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195056    1.498779   14.204165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472787    3.715980   14.175170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749615    1.495096   14.200469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035404    3.717131   14.209669    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371434    4.464998   16.283082    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071217    2.225015   16.305779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798978    4.467802   16.362324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494324    2.240579   16.336996    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751391    5.928104   14.219433    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039007    8.166129   14.186289    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319929    5.938777   14.196044    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602082    8.166277   14.187852    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632662    6.686753   16.285745    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335189    8.908527   16.287276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057371    6.692762   16.283607    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316746    1.493098   14.193569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623821    3.715972   14.200288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235904    4.445585   16.323700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612495    2.227624   16.275817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185181    5.931951   14.207888    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465131    8.164928   14.182570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762741    8.910375   16.263058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477351    6.709257   16.284581    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195114    8.922039   16.264167    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302550    1.224027   20.056854    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113898    2.083913   19.079308    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856975    2.085174   20.877692    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915798    4.274697   19.868974    ( 0.0000,  0.0000,  0.0000)
  52 H      2.869079    3.522050   17.363811    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646914    3.570174   20.090672    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898776    4.702298   19.040235    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503061    1.284083   20.760962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239769    3.438463   20.160688    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433387    5.902158   20.810978    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715714    6.634885   20.959871    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798200    8.687081   20.045165    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001492    8.760166   19.024930    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595330    7.827609   20.449716    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969231    8.466004   18.980297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684186    5.591231   20.394800    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597710    7.178532   20.576430    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486911    2.105880   19.995927    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884315    4.233334   19.620777    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097474    8.679298   19.937151    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879782    2.162385   21.053170    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019478    6.776394   21.068944    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818142    8.697971   19.992703    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108529    4.469511   19.977205    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139883    6.380549   20.828880    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:48  -5.71   +inf  -266.287852    2             
iter:   2  18:58:54  -5.45  -3.72  -266.287575    2             
iter:   3  18:59:59  -6.36  -3.81  -266.286807    2             
iter:   4  19:01:05  -7.23  -4.85  -266.286798    2             
iter:   5  19:02:10  -7.90  -5.05  -266.286806    2             

Converged after 5 iterations.

Dipole moment: (28.947112, 27.337390, -1.066063) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.992705
Potential:     +456.839426
External:        +0.000000
XC:            -124.757220
Entropy (-ST):   -0.541760
Local:          +10.894573
--------------------------
Free energy:   -266.557686
Extrapolated:  -266.286806

Fermi level: -3.20222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47380    0.23449
  0   295     -3.36644    0.20946
  0   296     -3.33745    0.19862
  0   297     -3.22198    0.13731

  1   294     -3.60385    0.24557
  1   295     -3.48021    0.23539
  1   296     -3.42999    0.22675
  1   297     -3.30188    0.18260



Forces in eV/Ang:
  0 Cu    0.00986    0.00572    0.04462
  1 Cu   -0.00175   -0.00930    0.04649
  2 Cu   -0.01135    0.00486    0.04231
  3 Cu   -0.00414   -0.00525    0.04558
  4 Cu    0.05451   -0.00773   -0.04498
  5 Cu    0.00994    0.01472   -0.04967
  6 Cu    0.01434    0.04503    0.01297
  7 Cu   -0.00254    0.01019   -0.03022
  8 Cu   -0.00113   -0.00558   -0.00694
  9 Cu    0.00513   -0.00072   -0.00277
 10 Cu    0.00511   -0.00389   -0.00925
 11 Cu    0.00175   -0.00122    0.00155
 12 Cu    0.00735   -0.00366   -0.00342
 13 Cu    0.01694   -0.01992   -0.02892
 14 Cu    0.01247   -0.00159    0.00173
 15 Cu   -0.00740   -0.01526   -0.02069
 16 Cu    0.00079    0.01329    0.03239
 17 Cu   -0.00499    0.00653    0.03745
 18 Cu   -0.00024    0.00471    0.05408
 19 Cu    0.01005    0.00535    0.04112
 20 Cu    0.01246   -0.00707   -0.03600
 21 Cu   -0.00354    0.00513   -0.00236
 22 Cu    0.01649    0.01194    0.00561
 23 Cu    0.00327   -0.00196    0.00107
 24 Cu    0.00207   -0.00321   -0.00046
 25 Cu    0.00357   -0.00314   -0.00064
 26 Cu    0.00122   -0.00609   -0.00102
 27 Cu    0.00846   -0.00685    0.00332
 28 Cu    0.00674   -0.00925    0.00029
 29 Cu    0.00250   -0.00802   -0.00172
 30 Cu    0.00244   -0.00695    0.05014
 31 Cu    0.00692   -0.00938    0.03774
 32 Cu    0.03534    0.01522    0.01171
 33 Cu   -0.01074   -0.01108   -0.06287
 34 Cu    0.00749   -0.00715   -0.00728
 35 Cu    0.00567   -0.00371    0.00061
 36 Cu    0.01774   -0.01240    0.00946
 37 Cu    0.00190   -0.00683    0.00214
 38 Cu   -0.00069    0.00545    0.05623
 39 Cu   -0.00479   -0.00493    0.04731
 40 Cu    0.00382   -0.01639   -0.01142
 41 Cu    0.02102   -0.03161   -0.00022
 42 Cu    0.02232    0.05336   -0.04041
 43 Cu    0.00303   -0.00287    0.00161
 44 Cu    0.00159   -0.00034   -0.00065
 45 Cu    0.00802   -0.00712   -0.00219
 46 Cu    0.00647   -0.00084    0.00007
 47 Cu    0.00068   -0.00858    0.00049
 48 H     0.02079   -0.02259    0.00174
 49 H     0.01517   -0.00245    0.08558
 50 H    -0.00614   -0.00437    0.00212
 51 H     0.01268    0.03117   -0.02418
 52 H    -0.29950    0.00271   -0.10704
 53 H     0.00230    0.00271    0.00140
 54 H    -0.01258    0.01063    0.00198
 55 H     0.00070   -0.00292   -0.01476
 56 H     0.00968    0.02275   -0.06683
 57 H     0.00036    0.00014    0.00493
 58 H     0.00441   -0.00183   -0.00284
 59 H    -0.00120   -0.00349    0.00172
 60 H    -0.00013    0.00173    0.00209
 61 H    -0.00279   -0.00305    0.00251
 62 H     0.00140   -0.00401    0.00552
 63 H     0.00482    0.00144   -0.01103
 64 H    -0.00236   -0.00250   -0.00112
 65 O    -0.04418    0.02167   -0.08185
 66 O     0.00468   -0.01921   -0.12424
 67 O    -0.00097   -0.00977   -0.00302
 68 O     0.01539    0.00798   -0.00376
 69 O    -0.00221   -0.00274    0.00736
 70 O     0.00156   -0.00681   -0.00003
 71 O    -0.01445    0.00414    0.01955
 72 O    -0.01126   -0.01768    0.00430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.195009    1.498739   14.204105    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472784    3.715974   14.175213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749663    1.495068   14.200382    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035404    3.717115   14.209631    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371353    4.465009   16.283071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071190    2.224999   16.305765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798892    4.467810   16.362196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494180    2.240586   16.336948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751398    5.928080   14.219432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038986    8.166109   14.186297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319920    5.938750   14.196054    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602059    8.166243   14.187844    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632647    6.686771   16.285791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335173    8.908537   16.287294    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057306    6.692716   16.283584    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316742    1.493047   14.193576    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623758    3.715921   14.200255    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235806    4.445574   16.323585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612483    2.227618   16.275875    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185172    5.931972   14.207830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465120    8.164949   14.182559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762784    8.910314   16.263070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477336    6.709225   16.284569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195054    8.921986   16.264216    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302673    1.223987   20.056867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113859    2.083884   19.079644    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856905    2.085272   20.877703    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915973    4.274957   19.868221    ( 0.0000,  0.0000,  0.0000)
  52 H      2.869351    3.522015   17.363715    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646984    3.570161   20.090634    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898546    4.702420   19.040298    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503056    1.284201   20.760863    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239818    3.438680   20.159548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433409    5.902129   20.811058    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715769    6.634786   20.959817    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798239    8.687022   20.045193    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001545    8.760228   19.024987    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595328    7.827644   20.449702    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969259    8.466005   18.980314    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684243    5.591232   20.394440    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597674    7.178435   20.576386    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486902    2.105910   19.995882    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884182    4.232859   19.618904    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097481    8.679246   19.937157    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879737    2.162576   21.053053    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019450    6.776342   21.069042    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818187    8.697897   19.992741    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108418    4.469593   19.977259    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139667    6.380321   20.828949    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:45  -5.58   +inf  -266.288485    2             
iter:   2  19:05:50  -5.33  -3.66  -266.288108    2             
iter:   3  19:06:56  -6.24  -3.75  -266.287102    2             
iter:   4  19:08:01  -6.96  -4.76  -266.287091    2             
iter:   5  19:09:07  -7.73  -4.94  -266.287099    2             

Converged after 5 iterations.

Dipole moment: (28.952026, 27.341389, -1.065761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.984597
Potential:     +456.831890
External:        +0.000000
XC:            -124.759668
Entropy (-ST):   -0.541751
Local:          +10.896151
--------------------------
Free energy:   -266.557975
Extrapolated:  -266.287099

Fermi level: -3.20185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47344    0.23449
  0   295     -3.36609    0.20946
  0   296     -3.33706    0.19862
  0   297     -3.22165    0.13733

  1   294     -3.60345    0.24557
  1   295     -3.47985    0.23540
  1   296     -3.42962    0.22675
  1   297     -3.30149    0.18259



Forces in eV/Ang:
  0 Cu    0.00977    0.00577    0.04482
  1 Cu   -0.00173   -0.00926    0.04660
  2 Cu   -0.01139    0.00494    0.04251
  3 Cu   -0.00428   -0.00519    0.04583
  4 Cu    0.05416   -0.00759   -0.04483
  5 Cu    0.00980    0.01474   -0.04954
  6 Cu    0.01448    0.04508    0.01295
  7 Cu   -0.00257    0.01009   -0.03021
  8 Cu   -0.00060   -0.00554   -0.00622
  9 Cu    0.00477   -0.00095   -0.00295
 10 Cu    0.00428   -0.00393   -0.00826
 11 Cu    0.00161   -0.00133    0.00170
 12 Cu    0.00791   -0.00359   -0.00331
 13 Cu    0.01615   -0.02009   -0.02886
 14 Cu    0.01263   -0.00151    0.00196
 15 Cu   -0.00671   -0.01589   -0.02064
 16 Cu    0.00096    0.01326    0.03267
 17 Cu   -0.00492    0.00647    0.03776
 18 Cu   -0.00036    0.00468    0.05442
 19 Cu    0.01011    0.00533    0.04138
 20 Cu    0.01259   -0.00728   -0.03582
 21 Cu   -0.00354    0.00516   -0.00223
 22 Cu    0.01666    0.01193    0.00571
 23 Cu    0.00284   -0.00166    0.00088
 24 Cu    0.00188   -0.00322   -0.00024
 25 Cu    0.00390   -0.00304   -0.00060
 26 Cu    0.00164   -0.00614   -0.00071
 27 Cu    0.00867   -0.00701    0.00337
 28 Cu    0.00661   -0.00963    0.00042
 29 Cu    0.00273   -0.00751   -0.00124
 30 Cu    0.00256   -0.00695    0.05022
 31 Cu    0.00704   -0.00934    0.03792
 32 Cu    0.03556    0.01514    0.01174
 33 Cu   -0.01057   -0.01091   -0.06266
 34 Cu    0.00754   -0.00698   -0.00699
 35 Cu    0.00626   -0.00343    0.00090
 36 Cu    0.01778   -0.01202    0.00979
 37 Cu    0.00224   -0.00686    0.00172
 38 Cu   -0.00073    0.00541    0.05662
 39 Cu   -0.00491   -0.00497    0.04767
 40 Cu    0.00386   -0.01646   -0.01131
 41 Cu    0.02081   -0.03171    0.00001
 42 Cu    0.02215    0.05328   -0.04019
 43 Cu    0.00301   -0.00300    0.00201
 44 Cu    0.00151   -0.00035   -0.00005
 45 Cu    0.00710   -0.00663   -0.00189
 46 Cu    0.00609   -0.00040    0.00039
 47 Cu    0.00153   -0.00842    0.00035
 48 H     0.01835   -0.01919    0.00092
 49 H     0.00968   -0.00242    0.07277
 50 H    -0.00449   -0.00406    0.00201
 51 H     0.01234    0.03026   -0.02593
 52 H    -0.29991    0.00182   -0.10679
 53 H     0.00196    0.00233    0.00166
 54 H    -0.01254    0.01055    0.00298
 55 H     0.00104   -0.00118   -0.01418
 56 H     0.01024    0.01971   -0.06739
 57 H     0.00031   -0.00013    0.00504
 58 H     0.00406   -0.00201   -0.00245
 59 H    -0.00082   -0.00358    0.00173
 60 H    -0.00005    0.00178    0.00156
 61 H    -0.00269   -0.00312    0.00253
 62 H     0.00125   -0.00437    0.00431
 63 H     0.00427    0.00038   -0.01296
 64 H    -0.00238   -0.00357   -0.00111
 65 O    -0.04180    0.02088   -0.07736
 66 O     0.00560   -0.01504   -0.12028
 67 O    -0.00107   -0.00874   -0.00203
 68 O     0.01402    0.00821   -0.00432
 69 O    -0.00242   -0.00265    0.00701
 70 O     0.00132   -0.00646    0.00048
 71 O    -0.01322    0.00418    0.01932
 72 O    -0.01152   -0.01728    0.00359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194955    1.498690   14.204038    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472778    3.715966   14.175263    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749715    1.495034   14.200284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035404    3.717094   14.209586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371259    4.465022   16.283058    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071150    2.224981   16.305752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798789    4.467819   16.362042    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494010    2.240590   16.336889    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751404    5.928053   14.219429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038960    8.166085   14.186309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319910    5.938719   14.196066    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602035    8.166202   14.187838    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632628    6.686791   16.285848    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335153    8.908547   16.287318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057228    6.692663   16.283558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316737    1.492988   14.193586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623685    3.715861   14.200217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235687    4.445563   16.323448    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612469    2.227609   16.275947    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185161    5.931997   14.207763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465106    8.164975   14.182551    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762829    8.910243   16.263086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477314    6.709188   16.284555    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194986    8.921923   16.264274    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302844    1.223904   20.056889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113858    2.083856   19.080173    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856806    2.085396   20.877720    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916159    4.275267   19.867298    ( 0.0000,  0.0000,  0.0000)
  52 H      2.869685    3.521962   17.363600    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647073    3.570150   20.090591    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898262    4.702576   19.040360    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503044    1.284340   20.760738    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239882    3.438912   20.158160    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433435    5.902095   20.811157    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715835    6.634665   20.959754    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798285    8.686950   20.045227    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001610    8.760303   19.025055    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595330    7.827688   20.449684    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969294    8.466007   18.980340    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684315    5.591236   20.393993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597624    7.178317   20.576331    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486775    2.106001   19.995630    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884054    4.232312   19.616636    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097491    8.679178   19.937156    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879710    2.162827   21.052907    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019411    6.776274   21.069159    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818245    8.697808   19.992788    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108288    4.469681   19.977346    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139399    6.380026   20.829023    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:42  -5.34   +inf  -266.289803    3             
iter:   2  19:12:47  -5.11  -3.54  -266.289114    2             
iter:   3  19:13:53  -6.01  -3.64  -266.287457    2             
iter:   4  19:14:58  -6.58  -4.61  -266.287434    2             
iter:   5  19:16:04  -7.47  -4.79  -266.287442    2             

Converged after 5 iterations.

Dipole moment: (28.957573, 27.345901, -1.065233) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.967927
Potential:     +456.817882
External:        +0.000000
XC:            -124.764495
Entropy (-ST):   -0.541740
Local:          +10.897968
--------------------------
Free energy:   -266.558313
Extrapolated:  -266.287442

Fermi level: -3.20125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47284    0.23449
  0   295     -3.36550    0.20947
  0   296     -3.33644    0.19861
  0   297     -3.22109    0.13736

  1   294     -3.60281    0.24557
  1   295     -3.47926    0.23540
  1   296     -3.42901    0.22675
  1   297     -3.30086    0.18257



Forces in eV/Ang:
  0 Cu    0.00977    0.00584    0.04514
  1 Cu   -0.00166   -0.00923    0.04683
  2 Cu   -0.01147    0.00503    0.04281
  3 Cu   -0.00440   -0.00511    0.04623
  4 Cu    0.05385   -0.00740   -0.04453
  5 Cu    0.00969    0.01479   -0.04926
  6 Cu    0.01459    0.04517    0.01302
  7 Cu   -0.00258    0.00999   -0.03010
  8 Cu    0.00001   -0.00544   -0.00544
  9 Cu    0.00444   -0.00116   -0.00312
 10 Cu    0.00345   -0.00394   -0.00712
 11 Cu    0.00146   -0.00138    0.00190
 12 Cu    0.00855   -0.00352   -0.00315
 13 Cu    0.01531   -0.02019   -0.02874
 14 Cu    0.01290   -0.00138    0.00218
 15 Cu   -0.00580   -0.01649   -0.02062
 16 Cu    0.00110    0.01321    0.03313
 17 Cu   -0.00494    0.00641    0.03825
 18 Cu   -0.00041    0.00464    0.05494
 19 Cu    0.01022    0.00529    0.04182
 20 Cu    0.01270   -0.00755   -0.03551
 21 Cu   -0.00349    0.00518   -0.00198
 22 Cu    0.01677    0.01191    0.00595
 23 Cu    0.00247   -0.00135    0.00082
 24 Cu    0.00170   -0.00326    0.00002
 25 Cu    0.00421   -0.00295   -0.00053
 26 Cu    0.00202   -0.00625   -0.00037
 27 Cu    0.00884   -0.00728    0.00334
 28 Cu    0.00639   -0.01006    0.00058
 29 Cu    0.00302   -0.00697   -0.00079
 30 Cu    0.00265   -0.00694    0.05040
 31 Cu    0.00710   -0.00929    0.03822
 32 Cu    0.03568    0.01507    0.01180
 33 Cu   -0.01044   -0.01068   -0.06232
 34 Cu    0.00747   -0.00675   -0.00668
 35 Cu    0.00684   -0.00301    0.00122
 36 Cu    0.01780   -0.01155    0.01019
 37 Cu    0.00251   -0.00682    0.00139
 38 Cu   -0.00081    0.00536    0.05717
 39 Cu   -0.00501   -0.00502    0.04818
 40 Cu    0.00384   -0.01657   -0.01110
 41 Cu    0.02068   -0.03185    0.00036
 42 Cu    0.02201    0.05316   -0.03982
 43 Cu    0.00294   -0.00321    0.00252
 44 Cu    0.00152   -0.00042    0.00061
 45 Cu    0.00613   -0.00612   -0.00162
 46 Cu    0.00574    0.00003    0.00066
 47 Cu    0.00249   -0.00826    0.00024
 48 H     0.01260   -0.01087   -0.00098
 49 H    -0.00283   -0.00291    0.04296
 50 H    -0.00090   -0.00368    0.00137
 51 H     0.01390    0.02921   -0.02892
 52 H    -0.30034    0.00075   -0.10650
 53 H     0.00108    0.00140    0.00184
 54 H    -0.01227    0.01003    0.00586
 55 H     0.00201    0.00215   -0.01316
 56 H     0.01086    0.01679   -0.06896
 57 H     0.00026   -0.00064    0.00518
 58 H     0.00346   -0.00234   -0.00205
 59 H    -0.00013   -0.00371    0.00173
 60 H     0.00010    0.00188    0.00089
 61 H    -0.00269   -0.00330    0.00261
 62 H     0.00095   -0.00487    0.00222
 63 H     0.00336   -0.00142   -0.01571
 64 H    -0.00212   -0.00539   -0.00100
 65 O    -0.02947    0.01542   -0.05564
 66 O     0.00468   -0.01210   -0.11574
 67 O    -0.00127   -0.00699    0.00011
 68 O     0.00989    0.00739   -0.00530
 69 O    -0.00270   -0.00245    0.00674
 70 O     0.00086   -0.00600    0.00122
 71 O    -0.01197    0.00534    0.01739
 72 O    -0.01191   -0.01561    0.00265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194895    1.498630   14.203963    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472766    3.715953   14.175322    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749769    1.494993   14.200174    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035401    3.717068   14.209530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371146    4.465039   16.283044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071092    2.224959   16.305740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798666    4.467831   16.361854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493809    2.240589   16.336816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751406    5.928025   14.219422    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038927    8.166055   14.186326    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319902    5.938680   14.196082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602009    8.166150   14.187834    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632606    6.686813   16.285918    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335126    8.908557   16.287352    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057135    6.692604   16.283532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316731    1.492916   14.193602    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623602    3.715790   14.200174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235538    4.445554   16.323281    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612454    2.227598   16.276035    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185146    5.932026   14.207686    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465087    8.165007   14.182548    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762874    8.910163   16.263109    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477283    6.709149   16.284540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194912    8.921848   16.264346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303058    1.223793   20.056916    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113863    2.083825   19.080852    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856681    2.085555   20.877740    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916366    4.275638   19.866138    ( 0.0000,  0.0000,  0.0000)
  52 H      2.870104    3.521876   17.363457    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647185    3.570138   20.090541    ( 0.0000,  0.0000,  0.0000)
  54 H      0.897906    4.702773   19.040431    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503025    1.284519   20.760578    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239971    3.439152   20.156436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433465    5.902051   20.811281    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715915    6.634514   20.959681    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798343    8.686859   20.045270    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001691    8.760398   19.025137    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595334    7.827743   20.449661    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969338    8.466007   18.980369    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684401    5.591237   20.393418    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597557    7.178165   20.576261    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486534    2.106156   19.995183    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883928    4.231677   19.613858    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097502    8.679094   19.937153    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879690    2.163155   21.052718    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019358    6.776185   21.069299    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818317    8.697704   19.992849    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108137    4.469779   19.977470    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139060    6.379649   20.829100    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:41  -5.09   +inf  -266.291983    3             
iter:   2  19:20:46  -4.87  -3.42  -266.290702    2             
iter:   3  19:21:52  -5.77  -3.51  -266.287818    2             
iter:   4  19:22:57  -6.28  -4.50  -266.287773    2             
iter:   5  19:24:03  -7.22  -4.68  -266.287783    2             
iter:   6  19:25:08  -7.33  -4.66  -266.287767    2             
iter:   7  19:26:14  -7.51  -5.03  -266.287761    2             

Converged after 7 iterations.

Dipole moment: (28.963594, 27.351294, -1.064071) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.922301
Potential:     +456.782607
External:        +0.000000
XC:            -124.771170
Entropy (-ST):   -0.541748
Local:          +10.893978
--------------------------
Free energy:   -266.558634
Extrapolated:  -266.287761

Fermi level: -3.20090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47250    0.23449
  0   295     -3.36517    0.20948
  0   296     -3.33615    0.19863
  0   297     -3.22073    0.13735

  1   294     -3.60238    0.24557
  1   295     -3.47896    0.23540
  1   296     -3.42860    0.22674
  1   297     -3.30047    0.18255



Forces in eV/Ang:
  0 Cu    0.00988    0.00543    0.04383
  1 Cu   -0.00198   -0.00922    0.04591
  2 Cu   -0.01105    0.00455    0.04155
  3 Cu   -0.00374   -0.00523    0.04457
  4 Cu    0.05469   -0.00764   -0.04604
  5 Cu    0.01013    0.01455   -0.05110
  6 Cu    0.01403    0.04431    0.01221
  7 Cu   -0.00193    0.00982   -0.03127
  8 Cu   -0.00127   -0.00541   -0.00592
  9 Cu    0.00470   -0.00138   -0.00446
 10 Cu    0.00432   -0.00359   -0.00784
 11 Cu    0.00216   -0.00191    0.00163
 12 Cu    0.00769   -0.00359   -0.00477
 13 Cu    0.01643   -0.01983   -0.03164
 14 Cu    0.01368   -0.00103    0.00094
 15 Cu   -0.00565   -0.01549   -0.02115
 16 Cu    0.00038    0.01355    0.03124
 17 Cu   -0.00495    0.00646    0.03628
 18 Cu   -0.00012    0.00495    0.05289
 19 Cu    0.00968    0.00523    0.04006
 20 Cu    0.01187   -0.00672   -0.03642
 21 Cu   -0.00367    0.00532   -0.00341
 22 Cu    0.01607    0.01185    0.00475
 23 Cu    0.00323   -0.00124   -0.00008
 24 Cu    0.00323   -0.00331   -0.00138
 25 Cu    0.00354   -0.00244   -0.00074
 26 Cu    0.00038   -0.00557   -0.00095
 27 Cu    0.00748   -0.00756    0.00255
 28 Cu    0.00673   -0.01030   -0.00137
 29 Cu    0.00398   -0.00762   -0.00154
 30 Cu    0.00213   -0.00705    0.04982
 31 Cu    0.00676   -0.00935    0.03714
 32 Cu    0.03460    0.01505    0.01119
 33 Cu   -0.01072   -0.01120   -0.06345
 34 Cu    0.00764   -0.00685   -0.00748
 35 Cu    0.00579   -0.00383    0.00094
 36 Cu    0.01753   -0.01143    0.01019
 37 Cu    0.00099   -0.00678   -0.00232
 38 Cu   -0.00039    0.00575    0.05482
 39 Cu   -0.00444   -0.00501    0.04590
 40 Cu    0.00389   -0.01593   -0.01256
 41 Cu    0.02138   -0.03150   -0.00111
 42 Cu    0.02287    0.05319   -0.04142
 43 Cu    0.00257   -0.00310    0.00235
 44 Cu    0.00159   -0.00067   -0.00070
 45 Cu    0.00693   -0.00594   -0.00328
 46 Cu    0.00589   -0.00091    0.00014
 47 Cu    0.00102   -0.00805   -0.00189
 48 H     0.00404    0.00203   -0.00170
 49 H    -0.02091   -0.00474   -0.00466
 50 H     0.00414   -0.00398    0.00144
 51 H     0.01839    0.02750   -0.02792
 52 H    -0.30108   -0.00004   -0.10633
 53 H     0.00022    0.00074    0.00271
 54 H    -0.00985    0.00856    0.01051
 55 H     0.00319    0.00626   -0.01043
 56 H     0.00997    0.01601   -0.06501
 57 H     0.00042   -0.00116    0.00504
 58 H     0.00184   -0.00244   -0.00139
 59 H     0.00106   -0.00347    0.00198
 60 H    -0.00009    0.00146    0.00045
 61 H    -0.00324   -0.00439    0.00355
 62 H     0.00040   -0.00555   -0.00021
 63 H     0.00017   -0.00624   -0.01799
 64 H    -0.00147   -0.00729   -0.00037
 65 O     0.01359   -0.00533    0.01529
 66 O     0.00070    0.00902   -0.08009
 67 O    -0.00039   -0.00186    0.00384
 68 O    -0.00085    0.00174   -0.00378
 69 O     0.00088    0.00193    0.00439
 70 O    -0.00095   -0.00515    0.00258
 71 O    -0.00711    0.00703    0.00941
 72 O    -0.00835   -0.00842    0.00885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194819    1.498556   14.203878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472747    3.715933   14.175386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749829    1.494943   14.200047    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035400    3.717031   14.209460    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.371007    4.465060   16.283021    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.071012    2.224937   16.305718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798519    4.467847   16.361616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493569    2.240587   16.336724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751407    5.927995   14.219407    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038890    8.166018   14.186343    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319891    5.938637   14.196102    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601973    8.166087   14.187832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632571    6.686839   16.286002    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335092    8.908567   16.287387    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.057025    6.692534   16.283499    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316724    1.492829   14.193623    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623498    3.715702   14.200123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235348    4.445550   16.323075    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612429    2.227585   16.276128    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185124    5.932061   14.207594    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465062    8.165046   14.182545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762922    8.910071   16.263134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477241    6.709100   16.284520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194822    8.921759   16.264425    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303286    1.223707   20.056947    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113790    2.083784   19.081502    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856546    2.085759   20.877761    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916620    4.276078   19.864680    ( 0.0000,  0.0000,  0.0000)
  52 H      2.870653    3.521740   17.363287    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647322    3.570121   20.090485    ( 0.0000,  0.0000,  0.0000)
  54 H      0.897469    4.703017   19.040535    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503003    1.284770   20.760385    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240085    3.439396   20.154301    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433503    5.901992   20.811437    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716006    6.634323   20.959597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798423    8.686747   20.045325    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001794    8.760516   19.025233    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595339    7.827809   20.449636    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969391    8.466002   18.980390    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684493    5.591211   20.392670    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597471    7.177961   20.576172    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486349    2.106294   19.994816    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883787    4.231025   19.610594    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097519    8.679014   19.937164    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879631    2.163557   21.052482    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019302    6.776090   21.069459    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818400    8.697582   19.992933    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107981    4.469899   19.977602    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138646    6.379198   20.829210    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:58  -5.64   +inf  -266.288340    3             
iter:   2  19:30:04  -6.10  -3.96  -266.288258    2             
iter:   3  19:31:09  -6.91  -4.06  -266.288076    2             
iter:   4  19:32:15  -6.84  -4.50  -266.288045    3             
iter:   5  19:33:20  -7.31  -4.64  -266.288054    2             
iter:   6  19:34:25  -7.64  -4.84  -266.288049    2             

Converged after 6 iterations.

Dipole moment: (28.971982, 27.357023, -1.063139) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.900942
Potential:     +456.764103
External:        +0.000000
XC:            -124.775599
Entropy (-ST):   -0.541723
Local:          +10.895252
--------------------------
Free energy:   -266.558910
Extrapolated:  -266.288049

Fermi level: -3.20013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47163    0.23448
  0   295     -3.36440    0.20948
  0   296     -3.33539    0.19864
  0   297     -3.22001    0.13739

  1   294     -3.60153    0.24557
  1   295     -3.47817    0.23540
  1   296     -3.42778    0.22673
  1   297     -3.29967    0.18254



Forces in eV/Ang:
  0 Cu    0.01013    0.00542    0.04404
  1 Cu   -0.00184   -0.00892    0.04609
  2 Cu   -0.01122    0.00456    0.04167
  3 Cu   -0.00369   -0.00485    0.04479
  4 Cu    0.05460   -0.00713   -0.04592
  5 Cu    0.01022    0.01476   -0.05093
  6 Cu    0.01398    0.04463    0.01215
  7 Cu   -0.00172    0.00982   -0.03131
  8 Cu   -0.00053   -0.00478   -0.00571
  9 Cu    0.00431   -0.00152   -0.00584
 10 Cu    0.00349   -0.00336   -0.00742
 11 Cu    0.00217   -0.00182    0.00068
 12 Cu    0.00904   -0.00289   -0.00541
 13 Cu    0.01522   -0.02014   -0.03265
 14 Cu    0.01342   -0.00054    0.00143
 15 Cu   -0.00456   -0.01585   -0.02113
 16 Cu    0.00035    0.01357    0.03167
 17 Cu   -0.00524    0.00610    0.03662
 18 Cu    0.00008    0.00495    0.05333
 19 Cu    0.00989    0.00491    0.04048
 20 Cu    0.01172   -0.00726   -0.03631
 21 Cu   -0.00348    0.00529   -0.00347
 22 Cu    0.01586    0.01169    0.00499
 23 Cu    0.00305   -0.00110   -0.00110
 24 Cu    0.00329   -0.00339   -0.00219
 25 Cu    0.00376   -0.00249   -0.00176
 26 Cu    0.00045   -0.00582   -0.00161
 27 Cu    0.00779   -0.00838    0.00246
 28 Cu    0.00624   -0.01143   -0.00203
 29 Cu    0.00434   -0.00698   -0.00120
 30 Cu    0.00205   -0.00712    0.04995
 31 Cu    0.00657   -0.00902    0.03730
 32 Cu    0.03433    0.01514    0.01118
 33 Cu   -0.01074   -0.01066   -0.06309
 34 Cu    0.00735   -0.00621   -0.00834
 35 Cu    0.00646   -0.00315    0.00039
 36 Cu    0.01773   -0.01050    0.01097
 37 Cu    0.00166   -0.00632   -0.00399
 38 Cu   -0.00056    0.00573    0.05520
 39 Cu   -0.00437   -0.00534    0.04627
 40 Cu    0.00371   -0.01635   -0.01240
 41 Cu    0.02164   -0.03195   -0.00089
 42 Cu    0.02292    0.05287   -0.04118
 43 Cu    0.00233   -0.00373    0.00219
 44 Cu    0.00180   -0.00085   -0.00089
 45 Cu    0.00564   -0.00567   -0.00324
 46 Cu    0.00541   -0.00063    0.00091
 47 Cu    0.00254   -0.00802   -0.00227
 48 H    -0.00329    0.01275   -0.00380
 49 H    -0.03726   -0.00601   -0.04388
 50 H     0.00812   -0.00320    0.00098
 51 H     0.02234    0.02637   -0.03287
 52 H    -0.30154   -0.00144   -0.10567
 53 H    -0.00048    0.00021    0.00317
 54 H    -0.00936    0.00784    0.01576
 55 H     0.00414    0.01063   -0.00893
 56 H     0.00964    0.01521   -0.06941
 57 H     0.00039   -0.00167    0.00553
 58 H     0.00114   -0.00291   -0.00067
 59 H     0.00186   -0.00370    0.00234
 60 H    -0.00012    0.00152    0.00076
 61 H    -0.00325   -0.00464    0.00400
 62 H     0.00021   -0.00599   -0.00172
 63 H    -0.00086   -0.00816   -0.02143
 64 H    -0.00148   -0.00958   -0.00009
 65 O     0.03557   -0.01628    0.05344
 66 O    -0.00187    0.00866   -0.07119
 67 O    -0.00078    0.00002    0.00707
 68 O    -0.00757    0.00109   -0.00442
 69 O     0.00063    0.00199    0.00464
 70 O    -0.00152   -0.00477    0.00406
 71 O    -0.00563    0.00940    0.00689
 72 O    -0.00969   -0.00684    0.00723

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194731    1.498470   14.203782    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472718    3.715905   14.175448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749894    1.494885   14.199903    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035399    3.716984   14.209368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370844    4.465090   16.282985    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.070900    2.224915   16.305682    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798342    4.467869   16.361326    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493290    2.240583   16.336610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751405    5.927964   14.219375    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038850    8.165974   14.186357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319879    5.938587   14.196122    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601927    8.166012   14.187827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632525    6.686864   16.286102    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.335046    8.908571   16.287423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056899    6.692456   16.283462    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316714    1.492728   14.193645    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623375    3.715597   14.200059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235114    4.445556   16.322828    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612397    2.227572   16.276216    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185094    5.932101   14.207485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465032    8.165092   14.182542    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762965    8.909969   16.263159    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477182    6.709042   16.284499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194722    8.921656   16.264510    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303490    1.223704   20.056971    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113546    2.083724   19.081914    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856419    2.086019   20.877778    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916949    4.276587   19.862863    ( 0.0000,  0.0000,  0.0000)
  52 H      2.871350    3.521537   17.363087    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647484    3.570098   20.090426    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896946    4.703310   19.040705    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502980    1.285123   20.760157    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240228    3.439638   20.151686    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433548    5.901912   20.811631    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716105    6.634085   20.959507    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798531    8.686611   20.045397    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001919    8.760661   19.025348    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595346    7.827885   20.449611    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969453    8.465990   18.980396    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684584    5.591145   20.391709    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597364    7.177686   20.576065    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486338    2.106356   19.994739    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883617    4.230349   19.606834    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097541    8.678949   19.937209    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879493    2.164035   21.052190    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019242    6.775988   21.069642    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818491    8.697445   19.993053    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107827    4.470056   19.977733    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138140    6.378675   20.829349    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:16  -5.61   +inf  -266.288346    3             
iter:   2  19:39:21  -6.82  -4.27  -266.288350    2             
iter:   3  19:40:27  -7.25  -4.38  -266.288333    2             
iter:   4  19:41:32  -6.37  -4.39  -266.288394    3             
iter:   5  19:42:37  -7.59  -4.53  -266.288343    2             

Converged after 5 iterations.

Dipole moment: (28.982012, 27.363972, -1.062187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.056558
Potential:     +456.900120
External:        +0.000000
XC:            -124.757925
Entropy (-ST):   -0.541689
Local:          +10.896865
--------------------------
Free energy:   -266.559187
Extrapolated:  -266.288343

Fermi level: -3.19908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47066    0.23449
  0   295     -3.36334    0.20947
  0   296     -3.33429    0.19862
  0   297     -3.21896    0.13738

  1   294     -3.60042    0.24556
  1   295     -3.47718    0.23541
  1   296     -3.42670    0.22672
  1   297     -3.29860    0.18253



Forces in eV/Ang:
  0 Cu    0.01001    0.00523    0.04456
  1 Cu   -0.00205   -0.00849    0.04655
  2 Cu   -0.01104    0.00438    0.04209
  3 Cu   -0.00363   -0.00448    0.04524
  4 Cu    0.05448   -0.00706   -0.04568
  5 Cu    0.01026    0.01474   -0.05052
  6 Cu    0.01394    0.04441    0.01221
  7 Cu   -0.00171    0.00977   -0.03086
  8 Cu   -0.00067   -0.00452   -0.00431
  9 Cu    0.00401   -0.00117   -0.00506
 10 Cu    0.00283   -0.00327   -0.00621
 11 Cu    0.00200   -0.00159    0.00169
 12 Cu    0.00959   -0.00426    0.00025
 13 Cu    0.01607   -0.01919   -0.02602
 14 Cu    0.01563   -0.00032    0.00613
 15 Cu   -0.00341   -0.01667   -0.01751
 16 Cu    0.00028    0.01382    0.03180
 17 Cu   -0.00510    0.00567    0.03681
 18 Cu   -0.00000    0.00516    0.05349
 19 Cu    0.00970    0.00444    0.04066
 20 Cu    0.01172   -0.00732   -0.03576
 21 Cu   -0.00351    0.00511   -0.00350
 22 Cu    0.01592    0.01154    0.00513
 23 Cu    0.00244   -0.00080   -0.00001
 24 Cu    0.00339   -0.00329   -0.00132
 25 Cu    0.00385   -0.00239   -0.00073
 26 Cu    0.00088   -0.00534   -0.00031
 27 Cu    0.00785   -0.00819    0.00597
 28 Cu    0.00728   -0.01085    0.00354
 29 Cu    0.00494   -0.00654    0.00269
 30 Cu    0.00198   -0.00732    0.05031
 31 Cu    0.00672   -0.00859    0.03776
 32 Cu    0.03433    0.01513    0.01175
 33 Cu   -0.01068   -0.01060   -0.06254
 34 Cu    0.00769   -0.00591   -0.00765
 35 Cu    0.00734   -0.00288    0.00179
 36 Cu    0.01704   -0.00995    0.01417
 37 Cu    0.00082   -0.00671    0.00285
 38 Cu   -0.00041    0.00598    0.05533
 39 Cu   -0.00434   -0.00578    0.04639
 40 Cu    0.00385   -0.01624   -0.01203
 41 Cu    0.02140   -0.03184   -0.00057
 42 Cu    0.02292    0.05277   -0.04094
 43 Cu    0.00271   -0.00409    0.00412
 44 Cu    0.00176   -0.00158    0.00025
 45 Cu    0.00500   -0.00530    0.00074
 46 Cu    0.00521   -0.00044    0.00400
 47 Cu    0.00188   -0.00721    0.00237
 48 H    -0.00702    0.01803   -0.00546
 49 H    -0.04370   -0.00688   -0.05784
 50 H     0.00951   -0.00194    0.00024
 51 H     0.02265    0.02516   -0.04138
 52 H    -0.30109   -0.00325   -0.10474
 53 H    -0.00119   -0.00018    0.00304
 54 H    -0.01081    0.00811    0.01863
 55 H     0.00413    0.01314   -0.00934
 56 H     0.01023    0.01249   -0.07851
 57 H    -0.00010   -0.00181    0.00604
 58 H     0.00064   -0.00337   -0.00031
 59 H     0.00190   -0.00404    0.00234
 60 H     0.00005    0.00194    0.00156
 61 H    -0.00297   -0.00397    0.00358
 62 H     0.00028   -0.00574   -0.00118
 63 H     0.00036   -0.00682   -0.02562
 64 H    -0.00168   -0.01160   -0.00048
 65 O     0.04105   -0.01859    0.06690
 66 O    -0.00196   -0.00683   -0.08529
 67 O    -0.00131   -0.00206    0.00632
 68 O    -0.00956    0.00245   -0.01126
 69 O    -0.00274   -0.00109    0.00536
 70 O    -0.00007   -0.00393    0.00225
 71 O    -0.00953    0.01206    0.00338
 72 O    -0.01078   -0.00470   -0.00074

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194626    1.498372   14.203681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472677    3.715870   14.175511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749958    1.494819   14.199745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035397    3.716926   14.209255    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370657    4.465122   16.282966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.070757    2.224899   16.305668    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.798146    4.467901   16.361006    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492972    2.240570   16.336490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751396    5.927935   14.219330    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038807    8.165921   14.186372    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319866    5.938530   14.196148    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601871    8.165925   14.187828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632465    6.686889   16.286240    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334994    8.908571   16.287491    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056756    6.692371   16.283442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316702    1.492613   14.193672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623236    3.715474   14.199991    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.234826    4.445577   16.322554    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612351    2.227556   16.276340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185057    5.932142   14.207368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464995    8.165143   14.182546    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763000    8.909857   16.263211    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477105    6.708976   16.284494    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194607    8.921541   16.264631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303645    1.223828   20.056977    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113064    2.083636   19.081966    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856310    2.086348   20.877781    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917369    4.277168   19.860587    ( 0.0000,  0.0000,  0.0000)
  52 H      2.872202    3.521236   17.362849    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647668    3.570063   20.090362    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896315    4.703662   19.040966    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502957    1.285612   20.759882    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240407    3.439858   20.148467    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433599    5.901807   20.811872    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716211    6.633790   20.959410    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798671    8.686445   20.045487    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002073    8.760839   19.025489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595357    7.827975   20.449583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969526    8.465970   18.980387    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684683    5.591041   20.390481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597230    7.177319   20.575934    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486563    2.106315   19.995078    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883412    4.229549   19.602420    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097566    8.678887   19.937289    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879251    2.164607   21.051795    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019157    6.775859   21.069857    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818602    8.697294   19.993201    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107652    4.470272   19.977841    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137522    6.378081   20.829474    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:20  -5.09   +inf  -266.291746    3             
iter:   2  19:48:25  -4.98  -3.45  -266.290854    3             
iter:   3  19:49:31  -5.82  -3.58  -266.288659    2             
iter:   4  19:50:36  -6.21  -4.20  -266.288653    3             
iter:   5  19:51:41  -7.21  -4.60  -266.288664    2             
iter:   6  19:52:47  -7.09  -4.46  -266.288644    2             
iter:   7  19:53:52  -7.38  -4.74  -266.288618    2             
iter:   8  19:54:58  -8.03  -4.97  -266.288614    2             

Converged after 8 iterations.

Dipole moment: (28.995662, 27.372498, -1.060739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.795081
Potential:     +456.660784
External:        +0.000000
XC:            -124.774502
Entropy (-ST):   -0.541748
Local:          +10.891058
--------------------------
Free energy:   -266.559488
Extrapolated:  -266.288614

Fermi level: -3.19837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46991    0.23448
  0   295     -3.36274    0.20951
  0   296     -3.33365    0.19864
  0   297     -3.21842    0.13749

  1   294     -3.59961    0.24556
  1   295     -3.47646    0.23541
  1   296     -3.42600    0.22672
  1   297     -3.29773    0.18245



Forces in eV/Ang:
  0 Cu    0.01016    0.00571    0.04302
  1 Cu   -0.00164   -0.00896    0.04500
  2 Cu   -0.01139    0.00482    0.04072
  3 Cu   -0.00386   -0.00486    0.04395
  4 Cu    0.05411   -0.00663   -0.04681
  5 Cu    0.00998    0.01487   -0.05232
  6 Cu    0.01405    0.04470    0.01073
  7 Cu   -0.00162    0.00976   -0.03279
  8 Cu    0.00042   -0.00451   -0.00447
  9 Cu    0.00415   -0.00160   -0.00741
 10 Cu    0.00208   -0.00293   -0.00547
 11 Cu    0.00184   -0.00168    0.00129
 12 Cu    0.00910   -0.00504   -0.00689
 13 Cu    0.01592   -0.01955   -0.03306
 14 Cu    0.01466   -0.00141   -0.00165
 15 Cu   -0.00254   -0.01521   -0.02252
 16 Cu    0.00059    0.01330    0.03113
 17 Cu   -0.00526    0.00603    0.03620
 18 Cu    0.00002    0.00465    0.05289
 19 Cu    0.01008    0.00496    0.03975
 20 Cu    0.01189   -0.00794   -0.03718
 21 Cu   -0.00328    0.00519   -0.00421
 22 Cu    0.01579    0.01158    0.00412
 23 Cu    0.00274   -0.00096   -0.00170
 24 Cu    0.00334   -0.00375   -0.00223
 25 Cu    0.00366   -0.00264   -0.00210
 26 Cu    0.00070   -0.00599   -0.00145
 27 Cu    0.00681   -0.00879   -0.00158
 28 Cu    0.00609   -0.01035   -0.00261
 29 Cu    0.00542   -0.00667   -0.00433
 30 Cu    0.00219   -0.00686    0.04873
 31 Cu    0.00654   -0.00902    0.03613
 32 Cu    0.03449    0.01499    0.00976
 33 Cu   -0.01054   -0.01024   -0.06423
 34 Cu    0.00692   -0.00544   -0.00790
 35 Cu    0.00699   -0.00213    0.00047
 36 Cu    0.01821   -0.01151    0.00989
 37 Cu   -0.00070   -0.00641   -0.00257
 38 Cu   -0.00075    0.00546    0.05478
 39 Cu   -0.00454   -0.00527    0.04582
 40 Cu    0.00366   -0.01648   -0.01343
 41 Cu    0.02133   -0.03219   -0.00153
 42 Cu    0.02276    0.05245   -0.04180
 43 Cu    0.00207   -0.00441    0.00243
 44 Cu    0.00183   -0.00140   -0.00065
 45 Cu    0.00460   -0.00390   -0.00635
 46 Cu    0.00516   -0.00031   -0.00330
 47 Cu    0.00282   -0.00652   -0.00486
 48 H    -0.00545    0.01345   -0.00445
 49 H    -0.03278   -0.00659   -0.03754
 50 H     0.00717   -0.00210    0.00214
 51 H     0.02185    0.02231   -0.03415
 52 H    -0.30307   -0.00488   -0.10506
 53 H    -0.00106    0.00084    0.00416
 54 H    -0.00879    0.00736    0.01696
 55 H     0.00288    0.01038   -0.00759
 56 H     0.00822    0.01293   -0.06849
 57 H    -0.00022   -0.00119    0.00593
 58 H    -0.00165   -0.00273    0.00064
 59 H     0.00111   -0.00333    0.00245
 60 H    -0.00075    0.00111    0.00260
 61 H    -0.00321   -0.00441    0.00413
 62 H     0.00032   -0.00501    0.00199
 63 H    -0.00136   -0.00892   -0.02390
 64 H    -0.00283   -0.00978   -0.00049
 65 O     0.03538   -0.01601    0.05019
 66 O     0.00302    0.02654   -0.01352
 67 O     0.00006   -0.00063    0.00100
 68 O    -0.00573    0.00281   -0.00812
 69 O     0.00213    0.00352    0.00047
 70 O     0.00095   -0.00227   -0.00075
 71 O    -0.00136    0.00727   -0.00130
 72 O    -0.00534   -0.00858    0.00808

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194510    1.498259   14.203573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472618    3.715824   14.175558    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750015    1.494745   14.199576    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035394    3.716854   14.209110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370433    4.465153   16.282916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.070567    2.224895   16.305638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797916    4.467935   16.360590    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492613    2.240561   16.336327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751381    5.927907   14.219255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038760    8.165855   14.186381    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319848    5.938463   14.196172    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601801    8.165818   14.187827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632379    6.686911   16.286371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334921    8.908575   16.287555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056595    6.692279   16.283389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316681    1.492483   14.193706    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623072    3.715336   14.199905    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.234475    4.445606   16.322210    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612276    2.227541   16.276469    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.185003    5.932185   14.207228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464950    8.165202   14.182552    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763021    8.909745   16.263241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477001    6.708900   16.284453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194478    8.921418   16.264742    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303745    1.224078   20.056971    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112367    2.083518   19.081718    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856203    2.086770   20.877772    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917897    4.277811   19.857787    ( 0.0000,  0.0000,  0.0000)
  52 H      2.873312    3.520786   17.362578    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647883    3.570023   20.090300    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895565    4.704081   19.041331    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502922    1.286252   20.759551    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240617    3.440046   20.144567    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433657    5.901674   20.812169    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716308    6.633428   20.959312    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798847    8.686248   20.045601    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002257    8.761053   19.025671    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595371    7.828081   20.449556    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969614    8.465947   18.980382    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684777    5.590874   20.388925    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597054    7.176849   20.575771    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487040    2.106166   19.995814    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883205    4.228839   19.597734    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097605    8.678842   19.937371    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878907    2.165301   21.051294    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019078    6.775731   21.070073    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818743    8.697141   19.993363    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107512    4.470524   19.977884    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136801    6.377369   20.829650    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:42  -5.30   +inf  -266.289234    3             
iter:   2  19:57:47  -6.36  -3.98  -266.288991    3             
iter:   3  19:58:53  -6.82  -4.18  -266.288939    2             
iter:   4  19:59:58  -6.80  -4.23  -266.288865    3             
iter:   5  20:01:03  -6.66  -4.43  -266.288848    2             
iter:   6  20:02:09  -7.38  -4.68  -266.288837    2             
iter:   7  20:03:14  -6.90  -4.73  -266.288845    2             
iter:   8  20:04:20  -8.42  -4.95  -266.288845    2             

Converged after 8 iterations.

Dipole moment: (29.012213, 27.379811, -1.060833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.040568
Potential:     +456.871290
External:        +0.000000
XC:            -124.739714
Entropy (-ST):   -0.541711
Local:          +10.891002
--------------------------
Free energy:   -266.559700
Extrapolated:  -266.288845

Fermi level: -3.19812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46964    0.23448
  0   295     -3.36250    0.20951
  0   296     -3.33342    0.19865
  0   297     -3.21819    0.13750

  1   294     -3.59921    0.24555
  1   295     -3.47624    0.23541
  1   296     -3.42568    0.22671
  1   297     -3.29746    0.18244



Forces in eV/Ang:
  0 Cu    0.00996    0.00537    0.04450
  1 Cu   -0.00199   -0.00928    0.04678
  2 Cu   -0.01097    0.00443    0.04182
  3 Cu   -0.00344   -0.00536    0.04476
  4 Cu    0.05466   -0.00755   -0.04632
  5 Cu    0.01039    0.01426   -0.05195
  6 Cu    0.01362    0.04290    0.01143
  7 Cu   -0.00102    0.00911   -0.03197
  8 Cu   -0.00041   -0.00474   -0.00397
  9 Cu    0.00424   -0.00141   -0.00654
 10 Cu    0.00230   -0.00329   -0.00497
 11 Cu    0.00168   -0.00202    0.00233
 12 Cu    0.00851   -0.00499   -0.00513
 13 Cu    0.01644   -0.01934   -0.03200
 14 Cu    0.01539    0.00039   -0.00043
 15 Cu   -0.00172   -0.01505   -0.02166
 16 Cu    0.00011    0.01365    0.03129
 17 Cu   -0.00511    0.00648    0.03627
 18 Cu    0.00012    0.00504    0.05300
 19 Cu    0.00963    0.00522    0.04040
 20 Cu    0.01104   -0.00636   -0.03600
 21 Cu   -0.00364    0.00555   -0.00380
 22 Cu    0.01538    0.01159    0.00479
 23 Cu    0.00241    0.00003   -0.00049
 24 Cu    0.00385   -0.00357   -0.00221
 25 Cu    0.00286   -0.00145   -0.00097
 26 Cu    0.00000   -0.00500   -0.00075
 27 Cu    0.00651   -0.00866   -0.00033
 28 Cu    0.00633   -0.01108   -0.00150
 29 Cu    0.00530   -0.00655   -0.00277
 30 Cu    0.00197   -0.00699    0.05061
 31 Cu    0.00647   -0.00948    0.03759
 32 Cu    0.03347    0.01466    0.01093
 33 Cu   -0.01078   -0.01142   -0.06316
 34 Cu    0.00699   -0.00597   -0.00836
 35 Cu    0.00721   -0.00285    0.00148
 36 Cu    0.01899   -0.01022    0.01127
 37 Cu   -0.00159   -0.00666   -0.00103
 38 Cu   -0.00035    0.00591    0.05448
 39 Cu   -0.00425   -0.00491    0.04573
 40 Cu    0.00396   -0.01504   -0.01280
 41 Cu    0.02176   -0.03107   -0.00076
 42 Cu    0.02354    0.05279   -0.04110
 43 Cu    0.00291   -0.00388    0.00456
 44 Cu    0.00231   -0.00233   -0.00008
 45 Cu    0.00437   -0.00456   -0.00550
 46 Cu    0.00571   -0.00095   -0.00167
 47 Cu    0.00237   -0.00678   -0.00412
 48 H     0.00336   -0.00114   -0.00210
 49 H    -0.00990   -0.00540    0.01671
 50 H     0.00104   -0.00103    0.00433
 51 H     0.01450    0.02029   -0.03374
 52 H    -0.30323   -0.00676   -0.10433
 53 H     0.00054    0.00321    0.00493
 54 H    -0.01065    0.00944    0.01120
 55 H     0.00021    0.00621   -0.00818
 56 H     0.00785    0.00923   -0.06708
 57 H    -0.00050   -0.00042    0.00647
 58 H    -0.00215   -0.00236    0.00156
 59 H     0.00015   -0.00335    0.00269
 60 H    -0.00092    0.00090    0.00296
 61 H    -0.00242   -0.00342    0.00369
 62 H     0.00072   -0.00460    0.00513
 63 H     0.00040   -0.00585   -0.02354
 64 H    -0.00433   -0.00890   -0.00087
 65 O     0.00088   -0.00020   -0.00906
 66 O     0.01150    0.03270    0.00372
 67 O     0.00052   -0.00362   -0.00250
 68 O     0.00281    0.00873   -0.01050
 69 O     0.00084    0.00218   -0.00091
 70 O     0.00229   -0.00142   -0.00183
 71 O     0.00049    0.00265    0.00295
 72 O    -0.00535   -0.01440    0.00430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194367    1.498122   14.203463    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472537    3.715764   14.175591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750065    1.494659   14.199397    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035385    3.716760   14.208932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.370152    4.465182   16.282838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.070315    2.224912   16.305599    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797643    4.467990   16.360062    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492203    2.240558   16.336114    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751352    5.927893   14.219150    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038711    8.165776   14.186384    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319817    5.938396   14.196204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601704    8.165695   14.187832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632251    6.686931   16.286504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334821    8.908578   16.287625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056404    6.692178   16.283307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316646    1.492330   14.193746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622873    3.715168   14.199806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.234043    4.445663   16.321783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612148    2.227526   16.276620    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184936    5.932235   14.207078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464896    8.165264   14.182566    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.763016    8.909629   16.263250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476868    6.708803   16.284378    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194325    8.921284   16.264849    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303860    1.224346   20.056973    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111617    2.083368   19.081626    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856034    2.087329   20.877756    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918499    4.278510   19.854280    ( 0.0000,  0.0000,  0.0000)
  52 H      2.874794    3.520091   17.362266    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648157    3.570000   20.090247    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894637    4.704615   19.041776    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502839    1.287057   20.759125    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240865    3.440140   20.139760    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433721    5.901512   20.812551    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716388    6.632978   20.959222    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799061    8.686012   20.045752    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002480    8.761316   19.025912    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595398    7.828219   20.449525    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969728    8.465925   18.980418    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684884    5.590652   20.386929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596803    7.176250   20.575559    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487496    2.106033   19.996471    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883085    4.228311   19.592867    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097667    8.678788   19.937420    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878513    2.166220   21.050626    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018996    6.775588   21.070276    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818943    8.696996   19.993534    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107440    4.470779   19.977882    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135938    6.376436   20.829856    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:07:51  -5.12   +inf  -266.289700    3             
iter:   2  20:08:56  -5.70  -3.77  -266.289389    3             
iter:   3  20:10:01  -6.50  -3.86  -266.288949    2             
iter:   4  20:11:07  -6.10  -4.28  -266.288873    3             
iter:   5  20:12:12  -6.54  -4.41  -266.288923    3             
iter:   6  20:13:18  -7.06  -4.49  -266.288884    2             
iter:   7  20:14:23  -6.64  -4.71  -266.288850    2             
iter:   8  20:15:28  -7.69  -4.87  -266.288842    2             

Converged after 8 iterations.

Dipole moment: (29.033875, 27.386960, -1.059975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.936539
Potential:     +456.770729
External:        +0.000000
XC:            -124.744764
Entropy (-ST):   -0.541736
Local:          +10.892600
--------------------------
Free energy:   -266.559710
Extrapolated:  -266.288842

Fermi level: -3.19776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46931    0.23448
  0   295     -3.36220    0.20954
  0   296     -3.33295    0.19861
  0   297     -3.21795    0.13758

  1   294     -3.59880    0.24555
  1   295     -3.47589    0.23542
  1   296     -3.42534    0.22671
  1   297     -3.29689    0.18234



Forces in eV/Ang:
  0 Cu    0.01043    0.00602    0.04212
  1 Cu   -0.00133   -0.00988    0.04385
  2 Cu   -0.01164    0.00516    0.04010
  3 Cu   -0.00395   -0.00556    0.04346
  4 Cu    0.05341   -0.00657   -0.04715
  5 Cu    0.00971    0.01448   -0.05314
  6 Cu    0.01407    0.04435    0.00969
  7 Cu   -0.00164    0.00909   -0.03393
  8 Cu    0.00191   -0.00488   -0.00263
  9 Cu    0.00404   -0.00202   -0.00923
 10 Cu    0.00051   -0.00342   -0.00295
 11 Cu    0.00160   -0.00156    0.00199
 12 Cu    0.01023   -0.00601   -0.00643
 13 Cu    0.01598   -0.02060   -0.03274
 14 Cu    0.01579   -0.00132   -0.00149
 15 Cu   -0.00024   -0.01636   -0.02243
 16 Cu    0.00076    0.01297    0.03108
 17 Cu   -0.00554    0.00679    0.03646
 18 Cu    0.00005    0.00432    0.05297
 19 Cu    0.01036    0.00584    0.03949
 20 Cu    0.01211   -0.00850   -0.03751
 21 Cu   -0.00292    0.00580   -0.00454
 22 Cu    0.01560    0.01219    0.00385
 23 Cu    0.00277   -0.00032   -0.00231
 24 Cu    0.00321   -0.00333   -0.00184
 25 Cu    0.00367   -0.00224   -0.00261
 26 Cu    0.00132   -0.00581   -0.00112
 27 Cu    0.00589   -0.00882   -0.00269
 28 Cu    0.00503   -0.01026   -0.00185
 29 Cu    0.00675   -0.00489   -0.00384
 30 Cu    0.00218   -0.00663    0.04747
 31 Cu    0.00636   -0.00982    0.03508
 32 Cu    0.03473    0.01411    0.00882
 33 Cu   -0.01020   -0.01029   -0.06492
 34 Cu    0.00598   -0.00503   -0.00694
 35 Cu    0.00776   -0.00085    0.00088
 36 Cu    0.01858   -0.01177    0.01197
 37 Cu   -0.00211   -0.00688   -0.00137
 38 Cu   -0.00095    0.00512    0.05505
 39 Cu   -0.00455   -0.00442    0.04607
 40 Cu    0.00348   -0.01623   -0.01388
 41 Cu    0.02103   -0.03200   -0.00183
 42 Cu    0.02255    0.05253   -0.04213
 43 Cu    0.00136   -0.00455    0.00264
 44 Cu    0.00184   -0.00132   -0.00027
 45 Cu    0.00320   -0.00235   -0.00612
 46 Cu    0.00489    0.00123   -0.00366
 47 Cu    0.00428   -0.00520   -0.00532
 48 H     0.01164   -0.01493    0.00006
 49 H     0.00982   -0.00433    0.06256
 50 H    -0.00392   -0.00016    0.00666
 51 H     0.00325    0.01776   -0.02996
 52 H    -0.30385   -0.00907   -0.10327
 53 H     0.00224    0.00546    0.00557
 54 H    -0.01301    0.01173    0.00375
 55 H    -0.00193    0.00284   -0.00795
 56 H     0.00824    0.00249   -0.05993
 57 H    -0.00045    0.00039    0.00704
 58 H    -0.00218   -0.00163    0.00263
 59 H     0.00000   -0.00317    0.00270
 60 H    -0.00080    0.00089    0.00088
 61 H    -0.00154   -0.00249    0.00313
 62 H     0.00081   -0.00480    0.00505
 63 H     0.00204   -0.00340   -0.02202
 64 H    -0.00431   -0.00948   -0.00031
 65 O    -0.02960    0.01535   -0.05935
 66 O     0.02302    0.04524    0.02006
 67 O     0.00120   -0.00512   -0.00217
 68 O     0.00958    0.01266   -0.01206
 69 O    -0.00152    0.00128   -0.00248
 70 O     0.00220   -0.00069   -0.00010
 71 O     0.00350   -0.00290    0.00902
 72 O    -0.00567   -0.01722    0.00072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194222    1.497961   14.203366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472429    3.715686   14.175579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750087    1.494558   14.199230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035367    3.716649   14.208713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369826    4.465200   16.282716    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069990    2.224945   16.305551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.797331    4.468049   16.359412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491755    2.240550   16.335837    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751311    5.927889   14.218994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038653    8.165686   14.186384    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319778    5.938321   14.196228    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601593    8.165545   14.187841    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.632070    6.686950   16.286614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334677    8.908592   16.287698    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056198    6.692088   16.283180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316584    1.492163   14.193810    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622643    3.714991   14.199687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.233520    4.445733   16.321275    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611959    2.227509   16.276791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184837    5.932288   14.206896    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464827    8.165342   14.182587    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762972    8.909536   16.263230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476694    6.708710   16.284244    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194169    8.921156   16.264937    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304078    1.224478   20.057009    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111033    2.083198   19.082210    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855742    2.088047   20.877744    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919055    4.279227   19.850080    ( 0.0000,  0.0000,  0.0000)
  52 H      2.876694    3.519087   17.361919    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648511    3.570021   20.090212    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893499    4.705296   19.042223    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502679    1.288002   20.758584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241158    3.440046   20.134090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433791    5.901326   20.813025    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716450    6.632443   20.959153    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799314    8.685739   20.045942    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002747    8.761630   19.026192    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595450    7.828401   20.449483    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969871    8.465902   18.980495    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685022    5.590400   20.384486    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596471    7.175508   20.575301    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487588    2.106091   19.996481    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883190    4.228105   19.588005    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097761    8.678710   19.937437    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878142    2.167414   21.049768    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018883    6.775421   21.070447    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819202    8.696870   19.993730    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107475    4.470974   19.977902    ( 0.0000,  0.0000,  0.0000)
  72 O      5.134920    6.375238   20.830052    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:03  -4.94   +inf  -266.290140    3             
iter:   2  20:21:09  -5.67  -3.74  -266.289390    3             
iter:   3  20:22:14  -6.37  -3.86  -266.288982    2             
iter:   4  20:23:19  -6.02  -4.20  -266.288793    3             
iter:   5  20:24:25  -5.98  -4.37  -266.288875    2             
iter:   6  20:25:30  -6.91  -4.53  -266.288797    2             
iter:   7  20:26:36  -6.40  -4.65  -266.288765    2             
iter:   8  20:27:41  -7.60  -4.86  -266.288770    2             

Converged after 8 iterations.

Dipole moment: (29.060686, 27.391319, -1.060795) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.952249
Potential:     +456.785241
External:        +0.000000
XC:            -124.747096
Entropy (-ST):   -0.541694
Local:          +10.896181
--------------------------
Free energy:   -266.559617
Extrapolated:  -266.288770

Fermi level: -3.19776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46926    0.23448
  0   295     -3.36219    0.20953
  0   296     -3.33300    0.19863
  0   297     -3.21798    0.13759

  1   294     -3.59860    0.24554
  1   295     -3.47596    0.23542
  1   296     -3.42521    0.22668
  1   297     -3.29688    0.18233



Forces in eV/Ang:
  0 Cu    0.00982    0.00529    0.04492
  1 Cu   -0.00201   -0.00878    0.04713
  2 Cu   -0.01089    0.00436    0.04218
  3 Cu   -0.00350   -0.00483    0.04506
  4 Cu    0.05403   -0.00712   -0.04701
  5 Cu    0.01007    0.01440   -0.05257
  6 Cu    0.01380    0.04233    0.01042
  7 Cu   -0.00056    0.00892   -0.03262
  8 Cu   -0.00028   -0.00369   -0.00223
  9 Cu    0.00320   -0.00141   -0.00718
 10 Cu    0.00103   -0.00311   -0.00374
 11 Cu    0.00167   -0.00214    0.00245
 12 Cu    0.01087   -0.00610   -0.00392
 13 Cu    0.01765   -0.02055   -0.03274
 14 Cu    0.01466    0.00183    0.00170
 15 Cu   -0.00216   -0.01533   -0.02064
 16 Cu    0.00017    0.01374    0.03145
 17 Cu   -0.00498    0.00592    0.03655
 18 Cu    0.00000    0.00516    0.05311
 19 Cu    0.00955    0.00468    0.04069
 20 Cu    0.01093   -0.00678   -0.03620
 21 Cu   -0.00360    0.00559   -0.00498
 22 Cu    0.01534    0.01131    0.00421
 23 Cu    0.00162    0.00006   -0.00088
 24 Cu    0.00400   -0.00277   -0.00247
 25 Cu    0.00290   -0.00144   -0.00184
 26 Cu    0.00046   -0.00387   -0.00059
 27 Cu    0.00663   -0.00936    0.00104
 28 Cu    0.00621   -0.01080   -0.00067
 29 Cu    0.00594   -0.00530   -0.00034
 30 Cu    0.00204   -0.00703    0.05105
 31 Cu    0.00658   -0.00901    0.03797
 32 Cu    0.03321    0.01457    0.01092
 33 Cu   -0.01070   -0.01118   -0.06344
 34 Cu    0.00698   -0.00497   -0.00788
 35 Cu    0.00865   -0.00268    0.00229
 36 Cu    0.01949   -0.01066    0.01498
 37 Cu   -0.00121   -0.00616   -0.00237
 38 Cu   -0.00031    0.00602    0.05463
 39 Cu   -0.00430   -0.00544    0.04582
 40 Cu    0.00399   -0.01496   -0.01330
 41 Cu    0.02148   -0.03119   -0.00117
 42 Cu    0.02346    0.05227   -0.04189
 43 Cu    0.00305   -0.00489    0.00539
 44 Cu    0.00219   -0.00286   -0.00022
 45 Cu    0.00299   -0.00374   -0.00394
 46 Cu    0.00521   -0.00124    0.00091
 47 Cu    0.00276   -0.00488   -0.00379
 48 H     0.01069   -0.01402    0.00029
 49 H     0.00617   -0.00492    0.05205
 50 H    -0.00262    0.00064    0.00806
 51 H    -0.00517    0.01509   -0.02607
 52 H    -0.30344   -0.01096   -0.10246
 53 H     0.00280    0.00565    0.00619
 54 H    -0.01437    0.01284    0.00233
 55 H    -0.00206    0.00426   -0.00570
 56 H     0.00922   -0.00576   -0.04928
 57 H     0.00004    0.00072    0.00772
 58 H    -0.00258   -0.00111    0.00368
 59 H     0.00121   -0.00310    0.00296
 60 H    -0.00056    0.00069   -0.00118
 61 H    -0.00106   -0.00240    0.00306
 62 H     0.00042   -0.00598    0.00157
 63 H     0.00218   -0.00383   -0.02116
 64 H    -0.00260   -0.01272    0.00143
 65 O    -0.02198    0.01391   -0.04372
 66 O     0.02739    0.05814    0.02983
 67 O     0.00131   -0.00328    0.00282
 68 O     0.00568    0.01169   -0.01182
 69 O    -0.00378    0.00164   -0.00366
 70 O     0.00046   -0.00006    0.00343
 71 O     0.00802   -0.00437    0.00941
 72 O    -0.00528   -0.01359   -0.00186

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.194045    1.497787   14.203290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472280    3.715594   14.175540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750081    1.494446   14.199068    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035338    3.716510   14.208452    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369456    4.465205   16.282572    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069593    2.225002   16.305496    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.796952    4.468155   16.358674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491233    2.240547   16.335507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751241    5.927902   14.218796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038596    8.165594   14.186372    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319720    5.938247   14.196250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601452    8.165391   14.187861    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631836    6.686961   16.286748    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334492    8.908616   16.287791    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055957    6.692007   16.283045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316501    1.491982   14.193892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622388    3.714779   14.199561    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232901    4.445835   16.320708    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611706    2.227502   16.276972    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184720    5.932338   14.206714    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464745    8.165420   14.182618    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762876    8.909455   16.263204    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476477    6.708586   16.284097    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193985    8.921044   16.265026    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304401    1.224454   20.057093    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110607    2.082997   19.083468    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855313    2.088969   20.877731    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919443    4.279916   19.845110    ( 0.0000,  0.0000,  0.0000)
  52 H      2.879127    3.517646   17.361535    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648967    3.570097   20.090206    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892096    4.706169   19.042650    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502421    1.289138   20.757910    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241519    3.439597   20.127543    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433875    5.901115   20.813620    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716484    6.631815   20.959124    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799630    8.685427   20.046182    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003068    8.762003   19.026488    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595538    7.828636   20.449426    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970046    8.465863   18.980575    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685198    5.590106   20.381519    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596062    7.174554   20.575009    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487332    2.106361   19.995912    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883630    4.228449   19.583305    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097895    8.678627   19.937485    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877747    2.168920   21.048687    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018704    6.775226   21.070560    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819509    8.696781   19.994005    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107702    4.471074   19.977954    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133719    6.373776   20.830203    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:17  -4.91   +inf  -266.289580    3             
iter:   2  20:33:22  -5.60  -3.70  -266.289210    3             
iter:   3  20:34:27  -6.38  -3.77  -266.288672    2             
iter:   4  20:35:33  -5.75  -4.13  -266.288596    3             
iter:   5  20:36:38  -6.58  -4.27  -266.288582    2             
iter:   6  20:37:43  -6.68  -4.45  -266.288529    2             
iter:   7  20:38:49  -6.49  -4.61  -266.288510    2             
iter:   8  20:39:54  -7.77  -4.76  -266.288502    2             

Converged after 8 iterations.

Dipole moment: (29.096140, 27.392696, -1.059043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.924569
Potential:     +456.767795
External:        +0.000000
XC:            -124.757962
Entropy (-ST):   -0.541723
Local:          +10.897097
--------------------------
Free energy:   -266.559364
Extrapolated:  -266.288502

Fermi level: -3.19685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46840    0.23448
  0   295     -3.36131    0.20954
  0   296     -3.33200    0.19859
  0   297     -3.21717    0.13765

  1   294     -3.59763    0.24554
  1   295     -3.47506    0.23542
  1   296     -3.42433    0.22669
  1   297     -3.29566    0.18218



Forces in eV/Ang:
  0 Cu    0.01051    0.00625    0.04173
  1 Cu   -0.00129   -0.00992    0.04339
  2 Cu   -0.01163    0.00534    0.03973
  3 Cu   -0.00391   -0.00551    0.04310
  4 Cu    0.05290   -0.00629   -0.04800
  5 Cu    0.00959    0.01446   -0.05411
  6 Cu    0.01399    0.04390    0.00852
  7 Cu   -0.00155    0.00884   -0.03495
  8 Cu    0.00223   -0.00402   -0.00112
  9 Cu    0.00384   -0.00165   -0.01012
 10 Cu   -0.00036   -0.00314   -0.00195
 11 Cu    0.00148   -0.00105    0.00271
 12 Cu    0.01101   -0.00690   -0.00679
 13 Cu    0.01621   -0.02105   -0.03401
 14 Cu    0.01672   -0.00129    0.00096
 15 Cu    0.00097   -0.01713   -0.02208
 16 Cu    0.00073    0.01280    0.03112
 17 Cu   -0.00566    0.00671    0.03656
 18 Cu    0.00010    0.00412    0.05290
 19 Cu    0.01046    0.00579    0.03935
 20 Cu    0.01198   -0.00923   -0.03789
 21 Cu   -0.00273    0.00593   -0.00543
 22 Cu    0.01530    0.01215    0.00353
 23 Cu    0.00267   -0.00064   -0.00257
 24 Cu    0.00308   -0.00279   -0.00177
 25 Cu    0.00337   -0.00261   -0.00334
 26 Cu    0.00182   -0.00518   -0.00081
 27 Cu    0.00525   -0.00886   -0.00296
 28 Cu    0.00457   -0.01029   -0.00250
 29 Cu    0.00793   -0.00381   -0.00295
 30 Cu    0.00211   -0.00650    0.04680
 31 Cu    0.00630   -0.00981    0.03451
 32 Cu    0.03456    0.01378    0.00848
 33 Cu   -0.01007   -0.01011   -0.06546
 34 Cu    0.00540   -0.00386   -0.00607
 35 Cu    0.00846   -0.00001    0.00165
 36 Cu    0.01869   -0.01200    0.01385
 37 Cu   -0.00261   -0.00686   -0.00626
 38 Cu   -0.00097    0.00496    0.05505
 39 Cu   -0.00451   -0.00438    0.04602
 40 Cu    0.00349   -0.01618   -0.01432
 41 Cu    0.02077   -0.03199   -0.00230
 42 Cu    0.02251    0.05220   -0.04288
 43 Cu    0.00109   -0.00528    0.00288
 44 Cu    0.00185   -0.00203   -0.00085
 45 Cu    0.00253   -0.00125   -0.00506
 46 Cu    0.00456    0.00179   -0.00291
 47 Cu    0.00420   -0.00393   -0.00608
 48 H    -0.00031    0.00170   -0.00261
 49 H    -0.01959   -0.00700   -0.01289
 50 H     0.00444    0.00080    0.00735
 51 H    -0.00501    0.01100   -0.02128
 52 H    -0.30277   -0.01339   -0.10040
 53 H     0.00099    0.00292    0.00597
 54 H    -0.01369    0.01098    0.00902
 55 H    -0.00015    0.00845   -0.00244
 56 H     0.00938   -0.01091   -0.03537
 57 H     0.00052    0.00098    0.00795
 58 H    -0.00476   -0.00057    0.00390
 59 H     0.00234   -0.00251    0.00248
 60 H    -0.00091    0.00046   -0.00177
 61 H    -0.00108   -0.00258    0.00279
 62 H     0.00013   -0.00629   -0.00089
 63 H     0.00076   -0.00731   -0.01989
 64 H    -0.00036   -0.01479    0.00300
 65 O     0.01855   -0.00353    0.02763
 66 O     0.02467    0.06412    0.03368
 67 O     0.00024    0.00046    0.00541
 68 O    -0.00538    0.00546   -0.01383
 69 O    -0.00512    0.00110   -0.00478
 70 O    -0.00010    0.00144    0.00163
 71 O     0.01025    0.00044   -0.00162
 72 O    -0.00099   -0.00346   -0.00410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.193869    1.497593   14.203264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472088    3.715484   14.175412    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750011    1.494322   14.198943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035285    3.716357   14.208139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369026    4.465181   16.282342    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069070    2.225090   16.305421    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.796524    4.468267   16.357834    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490663    2.240515   16.335072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751148    5.927924   14.218514    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038521    8.165503   14.186357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319644    5.938156   14.196243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601296    8.165208   14.187895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631501    6.686974   16.286841    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.334219    8.908669   16.287881    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055705    6.691967   16.282847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316357    1.491805   14.194035    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.622093    3.714570   14.199416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.232140    4.445956   16.320041    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611339    2.227499   16.277094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184543    5.932380   14.206483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464636    8.165517   14.182649    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762699    8.909441   16.263147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476189    6.708478   16.283861    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193792    8.920974   16.265074    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304650    1.224506   20.057192    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109927    2.082714   19.084428    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854827    2.090172   20.877671    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919610    4.280462   19.839211    ( 0.0000,  0.0000,  0.0000)
  52 H      2.882312    3.515513   17.361120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649526    3.570202   20.090236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.890362    4.707266   19.043176    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502056    1.290611   20.757084    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241978    3.438542   20.120103    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433987    5.900873   20.814378    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716440    6.631071   20.959155    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800053    8.685083   20.046481    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003455    8.762449   19.026792    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595676    7.828939   20.449344    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970260    8.465798   18.980615    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685400    5.589691   20.377875    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595589    7.173275   20.574699    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487348    2.106599   19.995873    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884483    4.229631   19.578927    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098062    8.678610   19.937622    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877118    2.170722   21.047272    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018409    6.774984   21.070572    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819873    8.696774   19.994348    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108234    4.471132   19.977849    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132348    6.372146   20.830246    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:30  -4.70   +inf  -266.289627    3             
iter:   2  20:45:36  -5.70  -3.71  -266.288620    3             
iter:   3  20:46:41  -6.27  -3.85  -266.288265    2             
iter:   4  20:47:46  -5.90  -4.03  -266.287999    3             
iter:   5  20:48:52  -5.78  -4.21  -266.288122    3             
iter:   6  20:49:57  -6.66  -4.38  -266.288011    2             
iter:   7  20:51:03  -6.18  -4.47  -266.287950    2             
iter:   8  20:52:08  -7.76  -4.68  -266.287944    2             

Converged after 8 iterations.

Dipole moment: (29.148082, 27.386834, -1.060402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.866834
Potential:     +456.716917
External:        +0.000000
XC:            -124.763844
Entropy (-ST):   -0.541688
Local:          +10.896660
--------------------------
Free energy:   -266.558788
Extrapolated:  -266.287944

Fermi level: -3.19680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46819    0.23446
  0   295     -3.36120    0.20952
  0   296     -3.33201    0.19862
  0   297     -3.21714    0.13767

  1   294     -3.59731    0.24553
  1   295     -3.47503    0.23543
  1   296     -3.42410    0.22666
  1   297     -3.29554    0.18215



Forces in eV/Ang:
  0 Cu    0.00975    0.00549    0.04595
  1 Cu   -0.00190   -0.00890    0.04801
  2 Cu   -0.01094    0.00451    0.04325
  3 Cu   -0.00367   -0.00492    0.04608
  4 Cu    0.05337   -0.00718   -0.04714
  5 Cu    0.00956    0.01432   -0.05259
  6 Cu    0.01402    0.04146    0.00985
  7 Cu   -0.00030    0.00868   -0.03256
  8 Cu   -0.00047   -0.00307   -0.00197
  9 Cu    0.00290   -0.00066   -0.00714
 10 Cu    0.00059   -0.00322   -0.00417
 11 Cu    0.00132   -0.00153    0.00272
 12 Cu    0.01168   -0.00633   -0.00401
 13 Cu    0.01778   -0.02111   -0.03322
 14 Cu    0.01355    0.00261    0.00522
 15 Cu   -0.00210   -0.01567   -0.02047
 16 Cu    0.00038    0.01365    0.03280
 17 Cu   -0.00501    0.00590    0.03802
 18 Cu   -0.00005    0.00505    0.05423
 19 Cu    0.00979    0.00472    0.04178
 20 Cu    0.01112   -0.00727   -0.03572
 21 Cu   -0.00321    0.00578   -0.00545
 22 Cu    0.01512    0.01132    0.00443
 23 Cu    0.00131   -0.00026   -0.00029
 24 Cu    0.00374   -0.00196   -0.00242
 25 Cu    0.00254   -0.00145   -0.00269
 26 Cu    0.00106   -0.00282   -0.00062
 27 Cu    0.00710   -0.00875    0.00015
 28 Cu    0.00609   -0.01133   -0.00155
 29 Cu    0.00602   -0.00414   -0.00027
 30 Cu    0.00216   -0.00697    0.05167
 31 Cu    0.00666   -0.00907    0.03886
 32 Cu    0.03311    0.01414    0.01179
 33 Cu   -0.01086   -0.01141   -0.06329
 34 Cu    0.00665   -0.00431   -0.00829
 35 Cu    0.00966   -0.00213    0.00219
 36 Cu    0.02094   -0.01060    0.01706
 37 Cu   -0.00052   -0.00630   -0.00439
 38 Cu   -0.00047    0.00595    0.05596
 39 Cu   -0.00451   -0.00531    0.04708
 40 Cu    0.00382   -0.01460   -0.01297
 41 Cu    0.02099   -0.03085   -0.00100
 42 Cu    0.02304    0.05208   -0.04233
 43 Cu    0.00314   -0.00526    0.00574
 44 Cu    0.00200   -0.00360   -0.00107
 45 Cu    0.00228   -0.00422   -0.00331
 46 Cu    0.00489   -0.00111    0.00181
 47 Cu    0.00247   -0.00466   -0.00387
 48 H    -0.00585    0.00964   -0.00330
 49 H    -0.02955   -0.00770   -0.03875
 50 H     0.00670    0.00186    0.00778
 51 H     0.00431    0.00783   -0.01755
 52 H    -0.30091   -0.01495   -0.09818
 53 H     0.00097    0.00180    0.00559
 54 H    -0.01395    0.00964    0.01517
 55 H    -0.00027    0.00759   -0.00043
 56 H     0.00581   -0.00451   -0.02526
 57 H     0.00100    0.00110    0.00878
 58 H    -0.00882   -0.00064    0.00383
 59 H     0.00259   -0.00194    0.00280
 60 H    -0.00179   -0.00016    0.00161
 61 H    -0.00142   -0.00266    0.00311
 62 H     0.00067   -0.00533    0.00304
 63 H    -0.00004   -0.00970   -0.01599
 64 H    -0.00194   -0.01139    0.00372
 65 O     0.03532   -0.01303    0.05420
 66 O     0.01421    0.05724    0.04249
 67 O    -0.00132    0.00060    0.00159
 68 O    -0.00893    0.00537   -0.01185
 69 O    -0.00423    0.00179   -0.00469
 70 O     0.00058    0.00266   -0.00148
 71 O     0.01310    0.00244   -0.00904
 72 O     0.00713   -0.00222   -0.00260

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.193644    1.497397   14.203273    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471837    3.715377   14.175254    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749892    1.494187   14.198815    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035200    3.716185   14.207782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.368548    4.465141   16.282076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.068444    2.225213   16.305351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.795984    4.468463   16.357009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489980    2.240477   16.334558    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751006    5.927957   14.218197    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038439    8.165430   14.186326    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319533    5.938071   14.196217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601110    8.165041   14.187949    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.631098    6.686993   16.286953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333882    8.908736   16.287987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055401    6.691964   16.282636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316174    1.491629   14.194200    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621781    3.714324   14.199260    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.231278    4.446124   16.319337    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610891    2.227513   16.277191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184341    5.932415   14.206260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464503    8.165604   14.182677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762433    8.909445   16.263093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475839    6.708330   16.283622    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193554    8.920935   16.265124    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304699    1.224789   20.057297    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108805    2.082335   19.084567    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854320    2.091687   20.877528    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919731    4.280769   19.832457    ( 0.0000,  0.0000,  0.0000)
  52 H      2.886299    3.512576   17.360686    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650187    3.570315   20.090296    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888299    4.708566   19.043918    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501575    1.292416   20.756104    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242469    3.436963   20.111981    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434134    5.900597   20.815317    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716237    6.630210   20.959247    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800588    8.684727   20.046846    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003889    8.762953   19.027160    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595861    7.829311   20.449242    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970527    8.465728   18.980688    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685610    5.589104   20.373622    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595014    7.171732   20.574382    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487959    2.106621   19.996887    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885561    4.231516   19.575076    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098231    8.678666   19.937782    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876182    2.172808   21.045559    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018012    6.774705   21.070477    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820305    8.696882   19.994696    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109138    4.471184   19.977442    ( 0.0000,  0.0000,  0.0000)
  72 O      5.130958    6.370375   20.830205    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:56:44  -4.59   +inf  -266.291926    3             
iter:   2  20:57:49  -4.81  -3.35  -266.290459    3             
iter:   3  20:58:55  -5.68  -3.44  -266.287305    2             
iter:   4  21:00:00  -5.90  -3.98  -266.287153    3             
iter:   5  21:01:06  -6.28  -4.14  -266.287201    3             
iter:   6  21:02:11  -6.63  -4.15  -266.287140    2             
iter:   7  21:03:17  -6.36  -4.39  -266.287068    2             
iter:   8  21:04:22  -7.53  -4.57  -266.287055    2             

Converged after 8 iterations.

Dipole moment: (29.213124, 27.377246, -1.058672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.786998
Potential:     +456.636315
External:        +0.000000
XC:            -124.759999
Entropy (-ST):   -0.541765
Local:          +10.894509
--------------------------
Free energy:   -266.557937
Extrapolated:  -266.287055

Fermi level: -3.19659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46808    0.23448
  0   295     -3.36104    0.20954
  0   296     -3.33173    0.19859
  0   297     -3.21704    0.13774

  1   294     -3.59699    0.24552
  1   295     -3.47485    0.23543
  1   296     -3.42389    0.22665
  1   297     -3.29490    0.18193



Forces in eV/Ang:
  0 Cu    0.01025    0.00615    0.04090
  1 Cu   -0.00142   -0.00970    0.04276
  2 Cu   -0.01129    0.00520    0.03871
  3 Cu   -0.00379   -0.00540    0.04190
  4 Cu    0.05261   -0.00670   -0.04948
  5 Cu    0.00918    0.01451   -0.05512
  6 Cu    0.01405    0.04226    0.00704
  7 Cu   -0.00104    0.00882   -0.03571
  8 Cu    0.00155   -0.00318   -0.00254
  9 Cu    0.00394   -0.00057   -0.00957
 10 Cu   -0.00011   -0.00309   -0.00397
 11 Cu    0.00075   -0.00036    0.00270
 12 Cu    0.01069   -0.00650   -0.00880
 13 Cu    0.01736   -0.02156   -0.03586
 14 Cu    0.01408    0.00010    0.00178
 15 Cu   -0.00001   -0.01611   -0.02505
 16 Cu    0.00058    0.01294    0.02976
 17 Cu   -0.00549    0.00640    0.03530
 18 Cu    0.00004    0.00430    0.05121
 19 Cu    0.01025    0.00545    0.03798
 20 Cu    0.01167   -0.00904   -0.03843
 21 Cu   -0.00269    0.00600   -0.00751
 22 Cu    0.01494    0.01179    0.00263
 23 Cu    0.00236   -0.00107   -0.00083
 24 Cu    0.00278   -0.00208   -0.00218
 25 Cu    0.00237   -0.00222   -0.00401
 26 Cu    0.00196   -0.00396   -0.00136
 27 Cu    0.00589   -0.00787   -0.00740
 28 Cu    0.00486   -0.01102   -0.00494
 29 Cu    0.00698   -0.00351   -0.00649
 30 Cu    0.00205   -0.00648    0.04591
 31 Cu    0.00633   -0.00962    0.03357
 32 Cu    0.03390    0.01377    0.00900
 33 Cu   -0.01056   -0.01090   -0.06649
 34 Cu    0.00496   -0.00350   -0.00860
 35 Cu    0.00929    0.00003    0.00050
 36 Cu    0.02134   -0.01182    0.01209
 37 Cu   -0.00241   -0.00716   -0.00542
 38 Cu   -0.00075    0.00519    0.05336
 39 Cu   -0.00449   -0.00460    0.04433
 40 Cu    0.00350   -0.01534   -0.01494
 41 Cu    0.02052   -0.03130   -0.00323
 42 Cu    0.02246    0.05195   -0.04494
 43 Cu    0.00189   -0.00518    0.00376
 44 Cu    0.00183   -0.00319   -0.00195
 45 Cu    0.00218   -0.00367   -0.00877
 46 Cu    0.00488    0.00162   -0.00556
 47 Cu    0.00319   -0.00486   -0.00897
 48 H     0.00249   -0.00414   -0.00060
 49 H    -0.00364   -0.00498    0.02037
 50 H    -0.00015    0.00231    0.00955
 51 H     0.00850    0.00526   -0.00701
 52 H    -0.29832   -0.01653   -0.09515
 53 H     0.00308    0.00426    0.00426
 54 H    -0.01667    0.01033    0.00916
 55 H    -0.00167   -0.00022    0.00008
 56 H     0.00006    0.01010   -0.01244
 57 H     0.00097    0.00172    0.00906
 58 H    -0.01225   -0.00025    0.00287
 59 H     0.00101   -0.00078    0.00236
 60 H    -0.00225   -0.00074    0.00118
 61 H    -0.00158   -0.00174    0.00245
 62 H     0.00112   -0.00407    0.00717
 63 H     0.00242   -0.00681   -0.00492
 64 H    -0.00331   -0.00395    0.00406
 65 O    -0.00663    0.00351   -0.01958
 66 O     0.01496    0.04159    0.05434
 67 O    -0.00126   -0.00324   -0.00358
 68 O     0.00244    0.00918   -0.01076
 69 O    -0.00409    0.00208   -0.00492
 70 O     0.00253    0.00267   -0.00316
 71 O     0.01261   -0.00346   -0.00451
 72 O     0.01279   -0.00916   -0.00495

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.193405    1.497203   14.203312    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471545    3.715284   14.175010    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749694    1.494048   14.198686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.035052    3.716023   14.207383    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.367985    4.465081   16.281641    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067675    2.225378   16.305240    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.795316    4.468707   16.356185    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489197    2.240408   16.333821    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750826    5.927980   14.217839    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038325    8.165383   14.186283    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319373    5.937978   14.196131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600906    8.164871   14.188011    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.630579    6.687048   16.286904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.333428    8.908833   16.288034    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055052    6.692025   16.282249    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315894    1.491480   14.194388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621439    3.714088   14.199048    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.230307    4.446323   16.318467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610291    2.227535   16.277232    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.184075    5.932445   14.205997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464334    8.165691   14.182679    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762049    8.909493   16.262905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475412    6.708200   16.283196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.193274    8.920934   16.265052    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304674    1.225026   20.057485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107773    2.081903   19.085083    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853612    2.093612   20.877269    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919906    4.280656   19.824904    ( 0.0000,  0.0000,  0.0000)
  52 H      2.891363    3.508479   17.360262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651026    3.570503   20.090362    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885773    4.710138   19.044792    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500901    1.294451   20.754894    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242861    3.435042   20.103359    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434323    5.900294   20.816489    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715740    6.629211   20.959395    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801230    8.684399   20.047283    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004363    8.763508   19.027587    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596102    7.829792   20.449096    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970877    8.465689   18.980910    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685888    5.588366   20.368877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.594265    7.170040   20.574064    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488282    2.106777   19.997419    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886950    4.233869   19.572233    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098402    8.678728   19.937842    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875134    2.175330   21.043497    ( 0.0000,  0.0000,  0.0000)
  69 O      0.017488    6.774386   21.070233    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820873    8.697145   19.994998    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110515    4.471077   19.976761    ( 0.0000,  0.0000,  0.0000)
  72 O      5.129689    6.368259   20.829988    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:10:01  -4.49   +inf  -266.288700    3             
iter:   2  21:11:06  -5.23  -3.48  -266.287009    3             
iter:   3  21:12:11  -5.94  -3.65  -266.286044    3             
iter:   4  21:13:17  -6.06  -3.89  -266.285763    3             
iter:   5  21:14:22  -5.74  -4.06  -266.285737    3             
iter:   6  21:15:28  -6.69  -4.28  -266.285675    2             
iter:   7  21:16:33  -5.89  -4.36  -266.285681    2             
iter:   8  21:17:39  -7.24  -4.56  -266.285690    2             
iter:   9  21:18:44  -6.49  -4.65  -266.285631    2             
iter:  10  21:19:49  -7.82  -4.93  -266.285631    2             

Converged after 10 iterations.

Dipole moment: (29.295757, 27.361740, -1.060180) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -609.040809
Potential:     +456.866623
External:        +0.000000
XC:            -124.736468
Entropy (-ST):   -0.541710
Local:          +10.895879
--------------------------
Free energy:   -266.556486
Extrapolated:  -266.285631

Fermi level: -3.19668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46808    0.23446
  0   295     -3.36102    0.20950
  0   296     -3.33179    0.19858
  0   297     -3.21711    0.13772

  1   294     -3.59686    0.24551
  1   295     -3.47496    0.23543
  1   296     -3.42382    0.22662
  1   297     -3.29478    0.18182



Forces in eV/Ang:
  0 Cu    0.00991    0.00602    0.04417
  1 Cu   -0.00160   -0.00947    0.04620
  2 Cu   -0.01111    0.00498    0.04160
  3 Cu   -0.00380   -0.00540    0.04477
  4 Cu    0.05250   -0.00708   -0.04830
  5 Cu    0.00901    0.01440   -0.05384
  6 Cu    0.01408    0.04117    0.00799
  7 Cu   -0.00074    0.00866   -0.03426
  8 Cu    0.00019   -0.00252   -0.00245
  9 Cu    0.00357    0.00030   -0.00737
 10 Cu    0.00036   -0.00278   -0.00425
 11 Cu    0.00049   -0.00020    0.00461
 12 Cu    0.00934   -0.00627   -0.00424
 13 Cu    0.01668   -0.02037   -0.03075
 14 Cu    0.01636   -0.00048    0.00690
 15 Cu    0.00097   -0.01881   -0.02363
 16 Cu    0.00050    0.01327    0.03227
 17 Cu   -0.00530    0.00634    0.03770
 18 Cu    0.00002    0.00455    0.05364
 19 Cu    0.01023    0.00524    0.04069
 20 Cu    0.01137   -0.00857   -0.03668
 21 Cu   -0.00284    0.00594   -0.00687
 22 Cu    0.01487    0.01141    0.00416
 23 Cu    0.00173   -0.00128    0.00111
 24 Cu    0.00247   -0.00195   -0.00136
 25 Cu    0.00240   -0.00239   -0.00228
 26 Cu    0.00191   -0.00328    0.00007
 27 Cu    0.00609   -0.00747   -0.00379
 28 Cu    0.00547   -0.01133   -0.00131
 29 Cu    0.00691   -0.00423   -0.00167
 30 Cu    0.00221   -0.00661    0.04913
 31 Cu    0.00651   -0.00954    0.03678
 32 Cu    0.03330    0.01381    0.01157
 33 Cu   -0.01097   -0.01137   -0.06451
 34 Cu    0.00543   -0.00313   -0.00838
 35 Cu    0.00946   -0.00003    0.00189
 36 Cu    0.01894   -0.01008    0.01171
 37 Cu   -0.00335   -0.00736   -0.00470
 38 Cu   -0.00065    0.00547    0.05562
 39 Cu   -0.00466   -0.00471    0.04655
 40 Cu    0.00361   -0.01475   -0.01338
 41 Cu    0.02035   -0.03076   -0.00174
 42 Cu    0.02238    0.05189   -0.04381
 43 Cu    0.00222   -0.00532    0.00588
 44 Cu    0.00165   -0.00421   -0.00113
 45 Cu    0.00238   -0.00406   -0.00368
 46 Cu    0.00427    0.00261   -0.00185
 47 Cu    0.00156   -0.00612   -0.00534
 48 H     0.00647   -0.01016    0.00118
 49 H     0.00674   -0.00306    0.04063
 50 H    -0.00274    0.00110    0.01045
 51 H     0.00540    0.00418    0.00857
 52 H    -0.29368   -0.01674   -0.09051
 53 H     0.00499    0.00624    0.00195
 54 H    -0.01885    0.01132    0.00058
 55 H     0.00035   -0.00271    0.00305
 56 H    -0.00302    0.02139    0.00845
 57 H     0.00085    0.00218    0.00812
 58 H    -0.01174    0.00027    0.00072
 59 H     0.00086    0.00056    0.00085
 60 H    -0.00210   -0.00152   -0.00494
 61 H    -0.00190   -0.00155    0.00109
 62 H     0.00025   -0.00556    0.00049
 63 H     0.00428   -0.00517    0.00833
 64 H     0.00267   -0.00379    0.00687
 65 O    -0.02084    0.00904   -0.04300
 66 O     0.02048    0.02694    0.03070
 67 O     0.00028   -0.00163    0.00252
 68 O     0.00342    0.00361   -0.00974
 69 O    -0.00729    0.00170   -0.00499
 70 O     0.00122    0.00084   -0.00064
 71 O     0.00964   -0.00615    0.00071
 72 O     0.01118    0.00029   -0.01297

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.193117    1.497031   14.203382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471209    3.715233   14.174748    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749426    1.493917   14.198548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034825    3.715883   14.207011    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.367306    4.465012   16.281150    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066745    2.225610   16.305230    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.794585    4.468989   16.355569    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488329    2.240221   16.332884    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750591    5.927977   14.217507    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038168    8.165367   14.186247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319168    5.937879   14.196027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600684    8.164718   14.188122    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.629949    6.687152   16.286782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332871    8.908955   16.288120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054657    6.692131   16.281810    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315525    1.491374   14.194605    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621075    3.713866   14.198814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.229177    4.446596   16.317432    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609507    2.227562   16.277234    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183752    5.932469   14.205752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464123    8.165753   14.182676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.761551    8.909579   16.262709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474894    6.708116   16.282677    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192909    8.920938   16.264951    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304647    1.225060   20.057808    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107128    2.081470   19.086480    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852627    2.095917   20.876862    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920060    4.280036   19.816974    ( 0.0000,  0.0000,  0.0000)
  52 H      2.897515    3.503107   17.359892    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652087    3.570823   20.090377    ( 0.0000,  0.0000,  0.0000)
  54 H      0.882752    4.712008   19.045581    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500076    1.296648   20.753487    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243076    3.433040   20.094819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434547    5.899972   20.817868    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714952    6.628090   20.959545    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801975    8.684151   20.047753    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004869    8.764083   19.027900    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596392    7.830390   20.448870    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971292    8.465647   18.981118    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686278    5.587511   20.363990    ( 0.0000,  0.0000,  0.0000)
  64 H      4.593484    7.168202   20.573815    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487926    2.107216   19.996832    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888797    4.236277   19.569837    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098611    8.678840   19.937961    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874007    2.178124   21.041113    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016750    6.774013   21.069833    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821546    8.697528   19.995303    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112305    4.470734   19.975941    ( 0.0000,  0.0000,  0.0000)
  72 O      5.128501    6.366039   20.829378    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:15  -4.49   +inf  -266.284678    3             
iter:   2  21:23:20  -5.48  -3.63  -266.284324    3             
iter:   3  21:24:25  -6.23  -3.71  -266.283848    2             
iter:   4  21:25:31  -5.96  -3.92  -266.283688    3             
iter:   5  21:26:36  -6.20  -4.06  -266.283670    2             
iter:   6  21:27:42  -6.71  -4.25  -266.283648    2             
iter:   7  21:28:47  -6.43  -4.37  -266.283576    2             
iter:   8  21:29:53  -7.42  -4.56  -266.283562    2             

Converged after 8 iterations.

Dipole moment: (29.399992, 27.343308, -1.058403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.673560
Potential:     +456.549753
External:        +0.000000
XC:            -124.789777
Entropy (-ST):   -0.541785
Local:          +10.900915
--------------------------
Free energy:   -266.554454
Extrapolated:  -266.283562

Fermi level: -3.19613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46755    0.23447
  0   295     -3.36043    0.20949
  0   296     -3.33125    0.19858
  0   297     -3.21658    0.13774

  1   294     -3.59611    0.24550
  1   295     -3.47447    0.23544
  1   296     -3.42311    0.22659
  1   297     -3.29375    0.18159



Forces in eV/Ang:
  0 Cu    0.00962    0.00512    0.04167
  1 Cu   -0.00166   -0.00873    0.04390
  2 Cu   -0.01065    0.00411    0.03898
  3 Cu   -0.00371   -0.00462    0.04191
  4 Cu    0.05233   -0.00680   -0.05100
  5 Cu    0.00857    0.01421   -0.05607
  6 Cu    0.01416    0.04039    0.00580
  7 Cu   -0.00044    0.00857   -0.03620
  8 Cu   -0.00070   -0.00219   -0.00471
  9 Cu    0.00426    0.00049   -0.00768
 10 Cu    0.00154   -0.00265   -0.00696
 11 Cu    0.00057   -0.00028    0.00446
 12 Cu    0.00833   -0.00707   -0.00805
 13 Cu    0.01833   -0.02125   -0.03544
 14 Cu    0.01413   -0.00196    0.00557
 15 Cu   -0.00087   -0.01758   -0.02669
 16 Cu    0.00031    0.01389    0.02894
 17 Cu   -0.00493    0.00547    0.03444
 18 Cu   -0.00018    0.00542    0.05008
 19 Cu    0.00972    0.00435    0.03744
 20 Cu    0.01096   -0.00849   -0.03869
 21 Cu   -0.00337    0.00625   -0.01024
 22 Cu    0.01491    0.01131    0.00155
 23 Cu    0.00215   -0.00162    0.00084
 24 Cu    0.00257   -0.00137   -0.00313
 25 Cu    0.00136   -0.00178   -0.00405
 26 Cu    0.00138   -0.00206   -0.00222
 27 Cu    0.00565   -0.00633   -0.00769
 28 Cu    0.00575   -0.00991   -0.00580
 29 Cu    0.00669   -0.00452   -0.00541
 30 Cu    0.00207   -0.00714    0.04672
 31 Cu    0.00650   -0.00874    0.03419
 32 Cu    0.03282    0.01393    0.01108
 33 Cu   -0.01142   -0.01159   -0.06727
 34 Cu    0.00522   -0.00291   -0.01001
 35 Cu    0.00893   -0.00094    0.00053
 36 Cu    0.01972   -0.01194    0.00912
 37 Cu   -0.00317   -0.00793   -0.01043
 38 Cu   -0.00024    0.00631    0.05205
 39 Cu   -0.00452   -0.00555    0.04306
 40 Cu    0.00385   -0.01469   -0.01516
 41 Cu    0.02010   -0.03090   -0.00386
 42 Cu    0.02246    0.05222   -0.04747
 43 Cu    0.00299   -0.00453    0.00384
 44 Cu    0.00166   -0.00424   -0.00380
 45 Cu    0.00378   -0.00456   -0.00751
 46 Cu    0.00505    0.00254   -0.00486
 47 Cu   -0.00025   -0.00532   -0.00941
 48 H    -0.00419    0.00686   -0.00051
 49 H    -0.02069   -0.00489   -0.02731
 50 H     0.00319    0.00050    0.00992
 51 H     0.01022    0.00549    0.01714
 52 H    -0.28667   -0.01743   -0.08668
 53 H     0.00398    0.00131    0.00005
 54 H    -0.01983    0.01013    0.00564
 55 H     0.00354   -0.00105    0.00675
 56 H    -0.00029    0.02555    0.02929
 57 H    -0.00009    0.00279    0.00886
 58 H    -0.00968   -0.00048   -0.00127
 59 H     0.00214    0.00171    0.00041
 60 H    -0.00203   -0.00208   -0.00652
 61 H    -0.00373   -0.00283    0.00184
 62 H    -0.00013   -0.00600   -0.00357
 63 H     0.00388   -0.00728    0.01756
 64 H     0.00628   -0.00354    0.00941
 65 O     0.02595   -0.01016    0.04185
 66 O     0.00435    0.01866    0.01340
 67 O     0.00006    0.00166    0.00794
 68 O    -0.00714   -0.00514   -0.00020
 69 O    -0.00961    0.00252   -0.00344
 70 O    -0.00136   -0.00067    0.00144
 71 O     0.00860    0.00090   -0.00420
 72 O     0.01429    0.01127   -0.01041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.192743    1.496902   14.203414    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470856    3.715246   14.174477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749115    1.493806   14.198315    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034502    3.715775   14.206703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.366470    4.464914   16.280481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065685    2.225888   16.305215    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.793726    4.469278   16.355256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487299    2.239906   16.331607    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750306    5.927922   14.217227    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037963    8.165408   14.186166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318880    5.937794   14.195844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600422    8.164630   14.188223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.629183    6.687352   16.286460    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.332202    8.909149   16.288118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054206    6.692283   16.281199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315048    1.491336   14.194805    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620676    3.713640   14.198513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.227906    4.446893   16.316146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608510    2.227585   16.277019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.183387    5.932511   14.205469    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463867    8.165783   14.182586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.760965    8.909698   16.262387    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474301    6.708089   16.281964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192388    8.920968   16.264692    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304267    1.225373   20.058247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106146    2.080986   19.086808    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851493    2.098637   20.876206    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920340    4.278801   19.808907    ( 0.0000,  0.0000,  0.0000)
  52 H      2.904972    3.496127   17.359602    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653366    3.571152   20.090278    ( 0.0000,  0.0000,  0.0000)
  54 H      0.879160    4.714180   19.046422    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499168    1.299066   20.751928    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243173    3.431053   20.087080    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434778    5.899644   20.819505    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713884    6.626807   20.959635    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802877    8.684054   20.048242    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005396    8.764640   19.028006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596685    7.831085   20.448572    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971775    8.465597   18.981189    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686778    5.586450   20.359245    ( 0.0000,  0.0000,  0.0000)
  64 H      4.592764    7.166202   20.573724    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488171    2.107411   19.997477    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890681    4.238432   19.567445    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098853    8.679120   19.938321    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872474    2.180934   21.038652    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015688    6.773604   21.069290    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822260    8.698006   19.995656    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114552    4.470323   19.974822    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127505    6.364040   20.828372    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:30  -4.39   +inf  -266.284603    3             
iter:   2  21:36:35  -5.11  -3.42  -266.282582    3             
iter:   3  21:37:41  -5.87  -3.57  -266.281314    3             
iter:   4  21:38:46  -6.10  -3.82  -266.281054    3             
iter:   5  21:39:52  -5.86  -3.98  -266.280941    3             
iter:   6  21:40:57  -6.73  -4.27  -266.280932    2             
iter:   7  21:42:02  -6.09  -4.27  -266.280923    2             
iter:   8  21:43:08  -7.79  -4.59  -266.280911    2             

Converged after 8 iterations.

Dipole moment: (29.540359, 27.321782, -1.059479) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.980650
Potential:     +456.831032
External:        +0.000000
XC:            -124.761436
Entropy (-ST):   -0.541748
Local:          +10.901017
--------------------------
Free energy:   -266.551785
Extrapolated:  -266.280911

Fermi level: -3.19638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46783    0.23447
  0   295     -3.36057    0.20945
  0   296     -3.33125    0.19848
  0   297     -3.21687    0.13776

  1   294     -3.59611    0.24549
  1   295     -3.47474    0.23545
  1   296     -3.42322    0.22656
  1   297     -3.29358    0.18138



Forces in eV/Ang:
  0 Cu    0.01020    0.00760    0.04246
  1 Cu   -0.00152   -0.00992    0.04421
  2 Cu   -0.01134    0.00619    0.03986
  3 Cu   -0.00370   -0.00593    0.04328
  4 Cu    0.05173   -0.00730   -0.04989
  5 Cu    0.00822    0.01495   -0.05538
  6 Cu    0.01351    0.04071    0.00566
  7 Cu   -0.00120    0.00894   -0.03602
  8 Cu    0.00107   -0.00227   -0.00519
  9 Cu    0.00401    0.00056   -0.00554
 10 Cu    0.00198   -0.00411   -0.00755
 11 Cu    0.00076   -0.00004    0.00352
 12 Cu    0.01193   -0.00547   -0.00349
 13 Cu    0.01783   -0.02345   -0.03216
 14 Cu    0.00983   -0.00139    0.00776
 15 Cu   -0.00333   -0.01845   -0.02599
 16 Cu    0.00057    0.01243    0.03188
 17 Cu   -0.00619    0.00655    0.03788
 18 Cu    0.00050    0.00313    0.05314
 19 Cu    0.01140    0.00552    0.03989
 20 Cu    0.01172   -0.00955   -0.03765
 21 Cu   -0.00216    0.00594   -0.00911
 22 Cu    0.01386    0.01179    0.00267
 23 Cu    0.00302   -0.00193    0.00193
 24 Cu    0.00129   -0.00064   -0.00133
 25 Cu    0.00189   -0.00222   -0.00417
 26 Cu    0.00104   -0.00240   -0.00296
 27 Cu    0.00698   -0.00750   -0.00344
 28 Cu    0.00317   -0.01040   -0.00153
 29 Cu    0.00552   -0.00339   -0.00089
 30 Cu    0.00222   -0.00587    0.04625
 31 Cu    0.00640   -0.00997    0.03428
 32 Cu    0.03317    0.01339    0.01197
 33 Cu   -0.01079   -0.01196   -0.06700
 34 Cu    0.00338   -0.00301   -0.00927
 35 Cu    0.00882    0.00089    0.00077
 36 Cu    0.01904   -0.01206    0.01420
 37 Cu   -0.00067   -0.00612   -0.00278
 38 Cu   -0.00120    0.00431    0.05526
 39 Cu   -0.00495   -0.00402    0.04623
 40 Cu    0.00249   -0.01425   -0.01419
 41 Cu    0.02020   -0.03030   -0.00241
 42 Cu    0.02180    0.05149   -0.04668
 43 Cu    0.00195   -0.00536    0.00350
 44 Cu    0.00256   -0.00225   -0.00310
 45 Cu    0.00487   -0.00696   -0.00313
 46 Cu    0.00479    0.00215    0.00160
 47 Cu    0.00131   -0.00618   -0.00359
 48 H     0.00185   -0.00274    0.00080
 49 H    -0.00633   -0.00306    0.00406
 50 H    -0.00059   -0.00009    0.01030
 51 H     0.01077    0.00931    0.02538
 52 H    -0.27851   -0.01681   -0.08000
 53 H     0.00480   -0.00135   -0.00214
 54 H    -0.01982    0.00825    0.01220
 55 H     0.00317   -0.00932    0.00653
 56 H     0.00336    0.03283    0.04581
 57 H    -0.00242    0.00501    0.00966
 58 H    -0.00847   -0.00152   -0.00449
 59 H    -0.00050    0.00291    0.00012
 60 H    -0.00400   -0.00351    0.00232
 61 H    -0.00504   -0.00251    0.00217
 62 H     0.00186   -0.00218    0.00978
 63 H     0.00468   -0.00432    0.02864
 64 H     0.00188    0.00829    0.00705
 65 O    -0.00310    0.00163   -0.00411
 66 O    -0.00414    0.00313   -0.00990
 67 O    -0.00196   -0.00570   -0.00805
 68 O     0.00003   -0.00037    0.00878
 69 O    -0.00603    0.00051   -0.00017
 70 O     0.00198   -0.00194   -0.00983
 71 O     0.00100    0.00621   -0.00903
 72 O     0.02219    0.00340   -0.00576

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.192335    1.496824   14.203381    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470488    3.715339   14.174299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748773    1.493670   14.197952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.034070    3.715720   14.206478    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.365599    4.464844   16.279777    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064480    2.226118   16.305314    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.792593    4.469601   16.355473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485990    2.239382   16.329952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749998    5.927786   14.217078    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037659    8.165535   14.186098    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318524    5.937716   14.195563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600105    8.164610   14.188287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.628323    6.687617   16.286058    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331323    8.909397   16.288172    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.053662    6.692521   16.280564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314386    1.491378   14.195007    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.620246    3.713482   14.198148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.226485    4.447203   16.314792    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607361    2.227665   16.276820    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182940    5.932546   14.205139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463594    8.165841   14.182422    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.760323    8.909766   16.262072    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.473620    6.708118   16.281273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191741    8.920988   16.264459    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303660    1.225673   20.058867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105325    2.080516   19.086948    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850061    2.101779   20.875235    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920783    4.276944   19.801012    ( 0.0000,  0.0000,  0.0000)
  52 H      2.913841    3.487269   17.359484    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654907    3.571403   20.089977    ( 0.0000,  0.0000,  0.0000)
  54 H      0.874973    4.716619   19.047555    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498162    1.301413   20.750178    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243278    3.429335   20.080891    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434925    5.899386   20.821451    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712537    6.625310   20.959544    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803860    8.684191   20.048736    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005854    8.765095   19.028151    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596933    7.831901   20.448206    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972407    8.465684   18.981575    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687417    5.585249   20.355079    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591947    7.164428   20.573728    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488073    2.107739   19.997911    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892297    4.239687   19.564228    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099057    8.679342   19.938409    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870743    2.183881   21.036432    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014380    6.773082   21.068700    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823129    8.698547   19.995648    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117053    4.470016   19.973212    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126998    6.362018   20.827069    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:43  -4.30   +inf  -266.280828    3             
iter:   2  21:48:49  -5.44  -3.59  -266.279052    3             
iter:   3  21:49:54  -5.86  -3.68  -266.278353    3             
iter:   4  21:51:00  -5.58  -3.83  -266.277890    3             
iter:   5  21:52:05  -5.51  -3.98  -266.278093    3             
iter:   6  21:53:10  -6.23  -4.17  -266.277859    3             
iter:   7  21:54:16  -5.84  -4.31  -266.277785    2             
iter:   8  21:55:21  -7.04  -4.47  -266.277769    2             
iter:   9  21:56:27  -6.52  -4.52  -266.277736    2             
iter:  10  21:57:32  -7.69  -4.62  -266.277719    2             

Converged after 10 iterations.

Dipole moment: (29.704217, 27.303175, -1.057489) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.671696
Potential:     +456.561643
External:        +0.000000
XC:            -124.799316
Entropy (-ST):   -0.541764
Local:          +10.902531
--------------------------
Free energy:   -266.548601
Extrapolated:  -266.277719

Fermi level: -3.19452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46582    0.23445
  0   295     -3.35861    0.20942
  0   296     -3.32939    0.19848
  0   297     -3.21504    0.13778

  1   294     -3.59389    0.24548
  1   295     -3.47295    0.23545
  1   296     -3.42108    0.22650
  1   297     -3.29118    0.18111



Forces in eV/Ang:
  0 Cu    0.00988    0.00673    0.04432
  1 Cu   -0.00143   -0.00970    0.04663
  2 Cu   -0.01093    0.00547    0.04136
  3 Cu   -0.00370   -0.00572    0.04460
  4 Cu    0.05152   -0.00735   -0.05128
  5 Cu    0.00750    0.01468   -0.05725
  6 Cu    0.01378    0.03885    0.00437
  7 Cu   -0.00016    0.00861   -0.03811
  8 Cu   -0.00113   -0.00178   -0.00815
  9 Cu    0.00321    0.00138   -0.00556
 10 Cu    0.00204   -0.00325   -0.01117
 11 Cu    0.00083    0.00017    0.00324
 12 Cu    0.01034   -0.00376   -0.00180
 13 Cu    0.01577   -0.02053   -0.02975
 14 Cu    0.00962   -0.00317    0.00819
 15 Cu   -0.00360   -0.01833   -0.02594
 16 Cu    0.00039    0.01291    0.03218
 17 Cu   -0.00564    0.00631    0.03807
 18 Cu    0.00035    0.00401    0.05307
 19 Cu    0.01079    0.00517    0.04051
 20 Cu    0.01096   -0.00810   -0.03851
 21 Cu   -0.00327    0.00608   -0.01106
 22 Cu    0.01432    0.01128    0.00164
 23 Cu    0.00156   -0.00170    0.00225
 24 Cu    0.00189   -0.00202   -0.00433
 25 Cu    0.00208   -0.00154   -0.00400
 26 Cu    0.00076   -0.00214   -0.00456
 27 Cu    0.00796   -0.00801   -0.00298
 28 Cu    0.00627   -0.01120   -0.00227
 29 Cu    0.00480   -0.00662    0.00018
 30 Cu    0.00214   -0.00616    0.04838
 31 Cu    0.00633   -0.00968    0.03635
 32 Cu    0.03188    0.01400    0.01258
 33 Cu   -0.01167   -0.01249   -0.06754
 34 Cu    0.00540   -0.00272   -0.01276
 35 Cu    0.00875   -0.00002   -0.00009
 36 Cu    0.01508   -0.00913    0.00894
 37 Cu    0.00018   -0.00627   -0.00444
 38 Cu   -0.00083    0.00508    0.05512
 39 Cu   -0.00489   -0.00438    0.04608
 40 Cu    0.00274   -0.01350   -0.01472
 41 Cu    0.02007   -0.03007   -0.00317
 42 Cu    0.02181    0.05176   -0.04783
 43 Cu    0.00323   -0.00430    0.00378
 44 Cu    0.00118   -0.00367   -0.00428
 45 Cu    0.00345   -0.00879   -0.00337
 46 Cu    0.00340    0.00139    0.00187
 47 Cu   -0.00095   -0.00788   -0.00470
 48 H     0.00472   -0.00611    0.00141
 49 H     0.00463   -0.00092    0.02530
 50 H    -0.00227   -0.00236    0.01104
 51 H     0.00555    0.01663    0.03491
 52 H    -0.26718   -0.01548   -0.07330
 53 H     0.00784    0.00252   -0.00493
 54 H    -0.02094    0.01006    0.00026
 55 H     0.00643   -0.00904    0.00968
 56 H     0.00515    0.04690    0.05430
 57 H    -0.00243    0.00183    0.00754
 58 H    -0.00504   -0.00206   -0.00802
 59 H    -0.00039    0.00390   -0.00126
 60 H    -0.00258   -0.00411   -0.00834
 61 H    -0.00563   -0.00211    0.00141
 62 H    -0.00014   -0.00460   -0.00382
 63 H     0.00319   -0.00193    0.03772
 64 H     0.00674    0.00770    0.00700
 65 O    -0.01741    0.00525   -0.02763
 66 O     0.00054   -0.01808   -0.01442
 67 O     0.00005   -0.00410    0.00983
 68 O    -0.00100   -0.00734    0.01354
 69 O    -0.00438    0.00581    0.00448
 70 O    -0.00285   -0.00485    0.00391
 71 O    -0.00837   -0.00106    0.00954
 72 O     0.01801    0.01213   -0.00437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191805    1.496823   14.203154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470087    3.715556   14.174247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748405    1.493540   14.197305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.033522    3.715736   14.206381    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.364655    4.464875   16.279115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063064    2.226373   16.305632    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.791181    4.469899   16.356389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484361    2.238591   16.327866    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749615    5.927561   14.217119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037271    8.165699   14.185929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318109    5.937677   14.195180    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599717    8.164684   14.188247    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.627412    6.687926   16.285588    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330346    8.909662   16.288259    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.053007    6.692727   16.279965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313608    1.491525   14.195069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619793    3.713376   14.197685    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.224790    4.447622   16.313211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606080    2.227801   16.276576    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.182459    5.932612   14.204780    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463255    8.165871   14.182135    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759574    8.909698   16.261755    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.472798    6.708183   16.280641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190869    8.920921   16.264208    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302889    1.225836   20.059713    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105160    2.080155   19.087636    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848248    2.105251   20.873921    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921202    4.274637   19.793695    ( 0.0000,  0.0000,  0.0000)
  52 H      2.924220    3.476363   17.359618    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656829    3.571719   20.089356    ( 0.0000,  0.0000,  0.0000)
  54 H      0.870150    4.719403   19.048556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497186    1.303646   20.748361    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243476    3.428463   20.076766    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434970    5.899085   20.823646    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711018    6.623563   20.959111    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804929    8.684643   20.049176    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006259    8.765374   19.027901    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597102    7.832868   20.447742    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973125    8.465842   18.981798    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688130    5.583969   20.351918    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591193    7.162868   20.573830    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487027    2.108357   19.997174    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893775    4.239077   19.559890    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099289    8.679569   19.938893    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868772    2.186662   21.034676    ( 0.0000,  0.0000,  0.0000)
  69 O      0.012864    6.772641   21.068239    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823976    8.699035   19.995742    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119464    4.469543   19.971799    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126857    6.360303   20.825491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:57  -4.36   +inf  -266.275720    3             
iter:   2  22:01:02  -5.71  -3.63  -266.274958    3             
iter:   3  22:02:08  -5.73  -3.79  -266.274587    3             
iter:   4  22:03:13  -5.79  -3.94  -266.274508    3             
iter:   5  22:04:19  -6.46  -4.17  -266.274499    2             
iter:   6  22:05:24  -6.53  -4.16  -266.274414    2             
iter:   7  22:06:30  -6.44  -4.35  -266.274407    2             
iter:   8  22:07:35  -7.35  -4.49  -266.274390    2             
iter:   9  22:08:40  -7.11  -4.57  -266.274377    2             
iter:  10  22:09:46  -7.50  -4.73  -266.274372    2             

Converged after 10 iterations.

Dipole moment: (29.885049, 27.299198, -1.054673) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.753888
Potential:     +456.646679
External:        +0.000000
XC:            -124.800278
Entropy (-ST):   -0.541754
Local:          +10.903992
--------------------------
Free energy:   -266.545249
Extrapolated:  -266.274372

Fermi level: -3.19251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46388    0.23446
  0   295     -3.35657    0.20940
  0   296     -3.32727    0.19843
  0   297     -3.21311    0.13783

  1   294     -3.59148    0.24546
  1   295     -3.47108    0.23547
  1   296     -3.41884    0.22645
  1   297     -3.28848    0.18076



Forces in eV/Ang:
  0 Cu    0.00984    0.00635    0.04394
  1 Cu   -0.00137   -0.00948    0.04633
  2 Cu   -0.01078    0.00507    0.04083
  3 Cu   -0.00369   -0.00555    0.04410
  4 Cu    0.05099   -0.00677   -0.05193
  5 Cu    0.00679    0.01436   -0.05890
  6 Cu    0.01339    0.03820    0.00312
  7 Cu    0.00020    0.00820   -0.04006
  8 Cu   -0.00194   -0.00259   -0.00866
  9 Cu    0.00283    0.00132   -0.00529
 10 Cu    0.00228   -0.00375   -0.01144
 11 Cu    0.00129    0.00006    0.00403
 12 Cu    0.00915   -0.00376    0.00227
 13 Cu    0.01383   -0.01839   -0.02576
 14 Cu    0.01046   -0.00653    0.00812
 15 Cu   -0.00300   -0.01829   -0.02385
 16 Cu    0.00021    0.01327    0.03123
 17 Cu   -0.00563    0.00609    0.03739
 18 Cu    0.00033    0.00445    0.05197
 19 Cu    0.01068    0.00484    0.03959
 20 Cu    0.01057   -0.00770   -0.03939
 21 Cu   -0.00408    0.00627   -0.01225
 22 Cu    0.01431    0.01149    0.00041
 23 Cu    0.00124   -0.00094    0.00307
 24 Cu    0.00197   -0.00290   -0.00425
 25 Cu    0.00222   -0.00099   -0.00241
 26 Cu    0.00026   -0.00221   -0.00469
 27 Cu    0.00760   -0.00873   -0.00082
 28 Cu    0.00707   -0.01051   -0.00120
 29 Cu    0.00448   -0.00899    0.00290
 30 Cu    0.00208   -0.00641    0.04766
 31 Cu    0.00629   -0.00949    0.03570
 32 Cu    0.03114    0.01405    0.01308
 33 Cu   -0.01164   -0.01247   -0.06840
 34 Cu    0.00599   -0.00297   -0.01194
 35 Cu    0.00765   -0.00019    0.00083
 36 Cu    0.01006   -0.00813    0.00767
 37 Cu   -0.00034   -0.00597   -0.00403
 38 Cu   -0.00063    0.00544    0.05398
 39 Cu   -0.00480   -0.00461    0.04513
 40 Cu    0.00253   -0.01307   -0.01544
 41 Cu    0.01988   -0.03031   -0.00349
 42 Cu    0.02187    0.05195   -0.04883
 43 Cu    0.00352   -0.00326    0.00382
 44 Cu    0.00053   -0.00336   -0.00348
 45 Cu    0.00381   -0.00910   -0.00155
 46 Cu    0.00285    0.00086    0.00341
 47 Cu   -0.00243   -0.00807   -0.00336
 48 H    -0.00805    0.01395   -0.00237
 49 H    -0.02147   -0.00264   -0.04098
 50 H    -0.00141   -0.00436    0.01184
 51 H     0.01322    0.02356    0.03626
 52 H    -0.25336   -0.01379   -0.06570
 53 H     0.00206   -0.00711   -0.00515
 54 H    -0.01454    0.00548    0.01368
 55 H     0.00838   -0.00725    0.01247
 56 H     0.01169    0.04259    0.06191
 57 H    -0.00407    0.00376    0.00703
 58 H     0.00067   -0.00101   -0.01031
 59 H    -0.00375    0.00391   -0.00154
 60 H    -0.00435   -0.00589    0.00094
 61 H    -0.00755   -0.00486    0.00339
 62 H     0.00057   -0.00191    0.00383
 63 H     0.00063    0.00041    0.04058
 64 H     0.01035    0.00615    0.00531
 65 O     0.02771   -0.01511    0.05155
 66 O    -0.01504   -0.01077   -0.01180
 67 O    -0.00141   -0.00192   -0.00159
 68 O    -0.00393   -0.01373    0.02003
 69 O    -0.00123    0.00228    0.00600
 70 O     0.00050   -0.00495   -0.00787
 71 O    -0.01670    0.01536   -0.00380
 72 O     0.01423    0.01621    0.00142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191096    1.496877   14.202669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469645    3.715914   14.174381    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748024    1.493391   14.196316    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032867    3.715834   14.206517    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.363604    4.465026   16.278709    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061354    2.226708   16.306374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.789524    4.470028   16.358193    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482384    2.237445   16.325352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749138    5.927263   14.217452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036795    8.165859   14.185649    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317640    5.937714   14.194751    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599226    8.164875   14.188075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.626451    6.688242   16.285138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329308    8.909956   16.288431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.052233    6.692786   16.279557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312732    1.491785   14.194994    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619284    3.713337   14.197159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.222610    4.448191   16.311381    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604631    2.228007   16.276291    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181962    5.932759   14.204403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462819    8.165873   14.181742    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758730    8.909438   16.261514    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471797    6.708274   16.280184    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189672    8.920726   16.263992    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301341    1.226743   20.060647    ( 0.0000,  0.0000,  0.0000)
  49 H      7.104664    2.079858   19.085941    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846049    2.108955   20.872252    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921930    4.272076   19.787109    ( 0.0000,  0.0000,  0.0000)
  52 H      2.936360    3.463159   17.360142    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658906    3.571684   20.088364    ( 0.0000,  0.0000,  0.0000)
  54 H      0.864941    4.722364   19.050008    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496366    1.305755   20.746658    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244094    3.428405   20.075381    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434811    5.898817   20.826096    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709555    6.621577   20.958173    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805934    8.685474   20.049534    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006486    8.765318   19.027569    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597088    7.833887   20.447262    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973972    8.466219   18.982185    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688783    5.582684   20.350069    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590649    7.161467   20.573963    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486876    2.108408   19.998574    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894374    4.236568   19.554306    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099483    8.679909   19.939344    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866420    2.188913   21.033771    ( 0.0000,  0.0000,  0.0000)
  69 O      0.011241    6.772141   21.068002    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824933    8.699432   19.995405    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121384    4.469608   19.970053    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126944    6.359101   20.823855    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:13  -4.26   +inf  -266.273072    3             
iter:   2  22:14:19  -5.43  -3.56  -266.271901    3             
iter:   3  22:15:24  -5.95  -3.65  -266.271441    3             
iter:   4  22:16:30  -5.79  -3.75  -266.271120    3             
iter:   5  22:17:35  -5.73  -3.93  -266.271090    2             
iter:   6  22:18:41  -6.34  -4.13  -266.270988    2             
iter:   7  22:19:46  -6.07  -4.27  -266.270953    2             
iter:   8  22:20:52  -7.09  -4.46  -266.270924    2             
iter:   9  22:21:57  -6.54  -4.46  -266.270916    2             
iter:  10  22:23:03  -7.64  -4.63  -266.270897    2             

Converged after 10 iterations.

Dipole moment: (30.082378, 27.313514, -1.051216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.632736
Potential:     +456.534263
External:        +0.000000
XC:            -124.807456
Entropy (-ST):   -0.541760
Local:          +10.905913
--------------------------
Free energy:   -266.541777
Extrapolated:  -266.270897

Fermi level: -3.18984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46110    0.23444
  0   295     -3.35400    0.20944
  0   296     -3.32459    0.19843
  0   297     -3.21072    0.13800

  1   294     -3.58830    0.24543
  1   295     -3.46854    0.23549
  1   296     -3.41594    0.22640
  1   297     -3.28495    0.18033



Forces in eV/Ang:
  0 Cu    0.00976    0.00619    0.04396
  1 Cu   -0.00138   -0.00943    0.04677
  2 Cu   -0.01044    0.00490    0.04097
  3 Cu   -0.00360   -0.00547    0.04421
  4 Cu    0.05027   -0.00543   -0.05243
  5 Cu    0.00565    0.01409   -0.06168
  6 Cu    0.01297    0.03798    0.00214
  7 Cu    0.00082    0.00782   -0.04328
  8 Cu   -0.00154   -0.00377   -0.00933
  9 Cu    0.00324    0.00034   -0.00561
 10 Cu    0.00282   -0.00410   -0.01032
 11 Cu    0.00234   -0.00015    0.00332
 12 Cu    0.00742   -0.00158   -0.00047
 13 Cu    0.01162   -0.01862   -0.03008
 14 Cu    0.00490   -0.00663    0.00272
 15 Cu   -0.00396   -0.01363   -0.02501
 16 Cu    0.00005    0.01344    0.03133
 17 Cu   -0.00559    0.00580    0.03775
 18 Cu    0.00028    0.00469    0.05168
 19 Cu    0.01059    0.00457    0.03950
 20 Cu    0.01036   -0.00762   -0.04077
 21 Cu   -0.00503    0.00631   -0.01266
 22 Cu    0.01433    0.01172   -0.00082
 23 Cu    0.00195   -0.00048    0.00288
 24 Cu    0.00248   -0.00384   -0.00324
 25 Cu    0.00184   -0.00077   -0.00124
 26 Cu   -0.00033   -0.00324   -0.00542
 27 Cu    0.00680   -0.00847   -0.00185
 28 Cu    0.00605   -0.01194   -0.00496
 29 Cu    0.00363   -0.01023    0.00178
 30 Cu    0.00186   -0.00646    0.04734
 31 Cu    0.00626   -0.00931    0.03582
 32 Cu    0.03042    0.01430    0.01263
 33 Cu   -0.01154   -0.01198   -0.06986
 34 Cu    0.00536   -0.00299   -0.01097
 35 Cu    0.00542   -0.00038    0.00000
 36 Cu    0.01120   -0.00697    0.00595
 37 Cu    0.00087   -0.00615   -0.00565
 38 Cu   -0.00042    0.00569    0.05381
 39 Cu   -0.00472   -0.00473    0.04493
 40 Cu    0.00213   -0.01287   -0.01647
 41 Cu    0.01952   -0.03119   -0.00392
 42 Cu    0.02200    0.05199   -0.04981
 43 Cu    0.00360   -0.00166    0.00234
 44 Cu    0.00003   -0.00219   -0.00229
 45 Cu    0.00354   -0.01101   -0.00558
 46 Cu    0.00356   -0.00160    0.00453
 47 Cu   -0.00075   -0.00932   -0.00638
 48 H     0.01449   -0.02174    0.00236
 49 H     0.02944    0.00231    0.07627
 50 H    -0.00533   -0.00519    0.01518
 51 H    -0.00306    0.02820    0.03753
 52 H    -0.23530   -0.01407   -0.05862
 53 H     0.00581   -0.00104   -0.00546
 54 H    -0.01833    0.01156   -0.00330
 55 H     0.00284   -0.01593    0.01013
 56 H     0.01065    0.03823    0.05671
 57 H    -0.00197    0.00219    0.00656
 58 H     0.00589    0.00187   -0.01038
 59 H    -0.00207    0.00310   -0.00150
 60 H    -0.00250   -0.00646   -0.00704
 61 H    -0.00604   -0.00437    0.00357
 62 H     0.00047   -0.00179    0.00271
 63 H    -0.00228    0.00474    0.03775
 64 H     0.00510    0.01329   -0.00038
 65 O    -0.05728    0.02292   -0.08993
 66 O     0.00413    0.00620    0.01138
 67 O    -0.00089   -0.00673    0.00205
 68 O     0.00869   -0.00521    0.02853
 69 O     0.00086    0.00388    0.00847
 70 O    -0.00709   -0.00673    0.00575
 71 O    -0.02249    0.00109    0.02298
 72 O     0.01234    0.00157    0.01202

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190206    1.496928   14.201844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469188    3.716378   14.174721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747663    1.493193   14.194995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032156    3.716010   14.206925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362378    4.465419   16.278485    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059241    2.227065   16.307348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787356    4.469962   16.360767    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479967    2.236083   16.322254    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748599    5.926912   14.218129    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036253    8.165954   14.185292    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317099    5.937851   14.194336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598589    8.165152   14.187703    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625416    6.688557   16.284650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328173    8.910184   16.288493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051309    6.692606   16.279345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311729    1.492168   14.194796    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618617    3.713378   14.196536    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219998    4.448959   16.309256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603059    2.228269   16.275859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181465    5.933075   14.203949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462249    8.165891   14.181292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757775    8.908835   16.261143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470638    6.708269   16.280022    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188189    8.920305   16.263644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300060    1.226686   20.061913    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106481    2.079906   19.087470    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843241    2.112793   20.870409    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922168    4.269438   19.781386    ( 0.0000,  0.0000,  0.0000)
  52 H      2.950684    3.447362   17.361169    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661315    3.571559   20.086951    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859160    4.725821   19.051121    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495485    1.307190   20.745096    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245155    3.429084   20.076821    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434513    5.898512   20.828806    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708422    6.619467   20.956643    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806936    8.686699   20.049795    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006564    8.764789   19.026711    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596931    7.834995   20.446790    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974952    8.466878   18.982720    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689173    5.581587   20.349578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590050    7.160578   20.573824    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483381    2.109761   19.995126    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894933    4.232725   19.548394    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099653    8.680142   19.939963    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864310    2.190941   21.034304    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009599    6.771651   21.068157    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825609    8.699599   19.995249    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122427    4.469554   19.969335    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127147    6.357702   20.822711    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:51  -4.10   +inf  -266.269097    3             
iter:   2  22:27:56  -5.36  -3.49  -266.268063    3             
iter:   3  22:29:01  -5.97  -3.60  -266.267616    2             
iter:   4  22:30:07  -5.30  -3.68  -266.267141    3             
iter:   5  22:31:12  -5.87  -3.86  -266.266838    3             
iter:   6  22:32:18  -6.11  -4.12  -266.266790    2             
iter:   7  22:33:23  -6.15  -4.22  -266.266808    2             
iter:   8  22:34:28  -7.07  -4.42  -266.266787    2             
iter:   9  22:35:34  -6.93  -4.48  -266.266747    2             
iter:  10  22:36:39  -7.26  -4.55  -266.266745    2             
iter:  11  22:37:45  -7.44  -4.74  -266.266734    2             

Converged after 11 iterations.

Dipole moment: (30.280281, 27.363241, -1.047357) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.544906
Potential:     +456.477283
External:        +0.000000
XC:            -124.836517
Entropy (-ST):   -0.541761
Local:          +10.908288
--------------------------
Free energy:   -266.537614
Extrapolated:  -266.266734

Fermi level: -3.18661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45793    0.23445
  0   295     -3.35084    0.20946
  0   296     -3.32129    0.19840
  0   297     -3.20774    0.13816

  1   294     -3.58447    0.24541
  1   295     -3.46558    0.23553
  1   296     -3.41248    0.22635
  1   297     -3.28072    0.17983



Forces in eV/Ang:
  0 Cu    0.00966    0.00606    0.04422
  1 Cu   -0.00123   -0.00919    0.04726
  2 Cu   -0.01041    0.00475    0.04079
  3 Cu   -0.00370   -0.00540    0.04423
  4 Cu    0.04994   -0.00376   -0.05172
  5 Cu    0.00488    0.01354   -0.06439
  6 Cu    0.01152    0.03755    0.00110
  7 Cu    0.00166    0.00714   -0.04590
  8 Cu   -0.00154   -0.00484   -0.00620
  9 Cu    0.00264   -0.00058   -0.00532
 10 Cu    0.00283   -0.00519   -0.00773
 11 Cu    0.00213   -0.00074    0.00279
 12 Cu    0.00706   -0.00519    0.00489
 13 Cu    0.01195   -0.01865   -0.02627
 14 Cu    0.00195   -0.00931    0.00179
 15 Cu   -0.00683   -0.01191   -0.01881
 16 Cu   -0.00010    0.01363    0.03130
 17 Cu   -0.00572    0.00569    0.03782
 18 Cu    0.00040    0.00494    0.05164
 19 Cu    0.01077    0.00428    0.03967
 20 Cu    0.00948   -0.00718   -0.04204
 21 Cu   -0.00651    0.00634   -0.01208
 22 Cu    0.01377    0.01225   -0.00240
 23 Cu    0.00159    0.00022    0.00306
 24 Cu    0.00226   -0.00395   -0.00117
 25 Cu    0.00110   -0.00035    0.00050
 26 Cu   -0.00133   -0.00322   -0.00361
 27 Cu    0.00601   -0.00753    0.00351
 28 Cu    0.00628   -0.00903   -0.00232
 29 Cu    0.00248   -0.01033    0.00552
 30 Cu    0.00197   -0.00656    0.04706
 31 Cu    0.00627   -0.00923    0.03549
 32 Cu    0.02895    0.01439    0.01207
 33 Cu   -0.01102   -0.01146   -0.07070
 34 Cu    0.00457   -0.00424   -0.00638
 35 Cu    0.00412   -0.00116    0.00209
 36 Cu    0.00648   -0.00822    0.00865
 37 Cu    0.00044   -0.00664   -0.00483
 38 Cu   -0.00038    0.00579    0.05326
 39 Cu   -0.00477   -0.00480    0.04475
 40 Cu    0.00179   -0.01207   -0.01810
 41 Cu    0.01949   -0.03209   -0.00317
 42 Cu    0.02302    0.05193   -0.04962
 43 Cu    0.00417   -0.00112    0.00269
 44 Cu    0.00044   -0.00124    0.00039
 45 Cu    0.00405   -0.00997   -0.00270
 46 Cu    0.00291   -0.00358    0.00748
 47 Cu   -0.00257   -0.00641   -0.00307
 48 H    -0.03288    0.05195   -0.01034
 49 H    -0.08161   -0.00758   -0.19218
 50 H     0.01679   -0.00832    0.01488
 51 H     0.01025    0.03122    0.03427
 52 H    -0.21582   -0.01212   -0.05099
 53 H    -0.00957   -0.01551   -0.00236
 54 H    -0.00162   -0.00074    0.03452
 55 H     0.00857    0.00636    0.01857
 56 H     0.00425    0.03117    0.04358
 57 H     0.00120    0.00058    0.00475
 58 H     0.00557    0.00588   -0.00759
 59 H    -0.00889    0.00035    0.00004
 60 H    -0.00554   -0.00846    0.01404
 61 H    -0.00656   -0.00960    0.00727
 62 H    -0.00161   -0.00237   -0.00406
 63 H    -0.01186   -0.00339    0.02426
 64 H     0.01765   -0.00603    0.00222
 65 O     0.13251   -0.05678    0.23178
 66 O    -0.00581    0.02741    0.04902
 67 O    -0.00437    0.00900    0.00799
 68 O    -0.01822   -0.03133    0.02351
 69 O     0.00792    0.00830    0.00471
 70 O     0.00504   -0.00283   -0.01801
 71 O    -0.02659    0.02879   -0.02380
 72 O    -0.00214    0.03157    0.01706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190169    1.496914   14.201805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469180    3.716387   14.174765    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747670    1.493168   14.194958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032148    3.716019   14.206979    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362347    4.465428   16.278587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059176    2.227057   16.307426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787233    4.469892   16.360903    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479851    2.236051   16.322199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748586    5.926912   14.218203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036240    8.165937   14.185300    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317078    5.937876   14.194361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598549    8.165169   14.187678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625399    6.688561   16.284699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328162    8.910196   16.288493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051273    6.692555   16.279433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311699    1.492177   14.194817    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618575    3.713389   14.196544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219876    4.448978   16.309244    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603034    2.228271   16.275833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181475    5.933115   14.203942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462227    8.165903   14.181310    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757762    8.908770   16.261146    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470603    6.708228   16.280123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188114    8.920287   16.263647    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299610    1.227285   20.061839    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105771    2.079874   19.085220    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843370    2.112759   20.870398    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922209    4.269457   19.781525    ( 0.0000,  0.0000,  0.0000)
  52 H      2.951173    3.446891   17.361288    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661205    3.571384   20.086904    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859244    4.725782   19.051460    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495548    1.307265   20.745258    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245177    3.429164   20.077245    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434517    5.898486   20.828834    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708489    6.619488   20.956551    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806855    8.686747   20.049791    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006493    8.764657   19.026828    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596893    7.834955   20.446837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974952    8.466933   18.982680    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689002    5.581532   20.349713    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590168    7.160469   20.573791    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484751    2.109167   19.997603    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894814    4.232682   19.548724    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099608    8.680291   19.940066    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864082    2.190598   21.034555    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009671    6.771703   21.068199    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825675    8.699583   19.995028    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122193    4.469827   19.969052    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127000    6.357978   20.822876    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:14  -5.21   +inf  -266.268050    3             
iter:   2  22:43:19  -6.07  -3.91  -266.267734    3             
iter:   3  22:44:24  -6.51  -3.99  -266.267527    2             
iter:   4  22:45:30  -5.84  -4.19  -266.267396    3             
iter:   5  22:46:35  -6.49  -4.29  -266.267354    2             
iter:   6  22:47:41  -6.43  -4.52  -266.267322    2             
iter:   7  22:48:46  -6.75  -4.68  -266.267327    2             
iter:   8  22:49:51  -7.32  -4.77  -266.267305    2             
iter:   9  22:50:57  -7.01  -4.86  -266.267305    2             
iter:  10  22:52:02  -8.51  -5.06  -266.267301    2             

Converged after 10 iterations.

Dipole moment: (30.282899, 27.367913, -1.048203) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.611641
Potential:     +456.521708
External:        +0.000000
XC:            -124.806075
Entropy (-ST):   -0.541757
Local:          +10.899584
--------------------------
Free energy:   -266.538180
Extrapolated:  -266.267301

Fermi level: -3.18727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45851    0.23444
  0   295     -3.35153    0.20947
  0   296     -3.32197    0.19841
  0   297     -3.20845    0.13819

  1   294     -3.58513    0.24541
  1   295     -3.46620    0.23552
  1   296     -3.41313    0.22635
  1   297     -3.28135    0.17981



Forces in eV/Ang:
  0 Cu    0.00962    0.00595    0.04426
  1 Cu   -0.00136   -0.00907    0.04738
  2 Cu   -0.01027    0.00466    0.04096
  3 Cu   -0.00366   -0.00521    0.04435
  4 Cu    0.05009   -0.00367   -0.05133
  5 Cu    0.00497    0.01355   -0.06410
  6 Cu    0.01144    0.03791    0.00170
  7 Cu    0.00152    0.00726   -0.04540
  8 Cu   -0.00127   -0.00392   -0.00549
  9 Cu    0.00195   -0.00093   -0.00549
 10 Cu    0.00243   -0.00492   -0.00815
 11 Cu    0.00205   -0.00084    0.00128
 12 Cu    0.00754   -0.00314    0.00378
 13 Cu    0.00694   -0.01711   -0.02456
 14 Cu    0.00479   -0.00931   -0.00013
 15 Cu   -0.00204   -0.01186   -0.01830
 16 Cu   -0.00005    0.01374    0.03165
 17 Cu   -0.00565    0.00550    0.03808
 18 Cu    0.00031    0.00503    0.05178
 19 Cu    0.01068    0.00413    0.03978
 20 Cu    0.00948   -0.00749   -0.04173
 21 Cu   -0.00635    0.00627   -0.01160
 22 Cu    0.01362    0.01223   -0.00209
 23 Cu    0.00121   -0.00016    0.00355
 24 Cu    0.00232   -0.00387   -0.00099
 25 Cu    0.00122   -0.00057    0.00003
 26 Cu   -0.00145   -0.00338   -0.00365
 27 Cu    0.00696   -0.00804    0.00256
 28 Cu    0.00595   -0.01120   -0.00407
 29 Cu    0.00085   -0.01004    0.00437
 30 Cu    0.00187   -0.00670    0.04697
 31 Cu    0.00636   -0.00900    0.03561
 32 Cu    0.02891    0.01448    0.01219
 33 Cu   -0.01120   -0.01126   -0.07052
 34 Cu    0.00441   -0.00408   -0.00747
 35 Cu    0.00459   -0.00135    0.00214
 36 Cu    0.00292   -0.00406    0.00125
 37 Cu    0.00151   -0.00687   -0.00266
 38 Cu   -0.00034    0.00594    0.05343
 39 Cu   -0.00475   -0.00502    0.04482
 40 Cu    0.00170   -0.01230   -0.01794
 41 Cu    0.01947   -0.03228   -0.00294
 42 Cu    0.02298    0.05198   -0.04943
 43 Cu    0.00416   -0.00172    0.00348
 44 Cu    0.00040   -0.00092    0.00048
 45 Cu    0.00323   -0.01206   -0.00561
 46 Cu    0.00319   -0.00443    0.00696
 47 Cu   -0.00162   -0.00780   -0.00456
 48 H     0.00367   -0.00433   -0.00232
 49 H     0.00483    0.00028    0.01634
 50 H     0.00306   -0.00936    0.01829
 51 H     0.00387    0.03189    0.03892
 52 H    -0.21599   -0.01221   -0.05039
 53 H    -0.00431   -0.00363   -0.00247
 54 H    -0.00827    0.00558    0.00485
 55 H     0.00267   -0.00972    0.01327
 56 H     0.00345    0.02899    0.04277
 57 H     0.00069    0.00259    0.00362
 58 H     0.00704    0.00718   -0.00629
 59 H    -0.00483   -0.00006   -0.00069
 60 H    -0.00324   -0.00699   -0.00060
 61 H    -0.00438   -0.00693    0.00556
 62 H    -0.00119   -0.00113    0.00340
 63 H    -0.00713    0.00551    0.02965
 64 H     0.00935    0.00782   -0.00162
 65 O    -0.00916   -0.00041   -0.01782
 66 O    -0.00142    0.02472    0.03231
 67 O    -0.00318   -0.00452   -0.00087
 68 O     0.00727   -0.00521    0.01597
 69 O     0.00823    0.00048    0.00836
 70 O    -0.00673   -0.00408    0.00164
 71 O    -0.02984    0.00732    0.01356
 72 O     0.00397    0.00665    0.01406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190161    1.496913   14.201798    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469176    3.716388   14.174775    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747670    1.493162   14.194947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032145    3.716021   14.206988    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362341    4.465435   16.278610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059146    2.227059   16.307449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787211    4.469875   16.360930    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479836    2.236043   16.322185    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748582    5.926911   14.218222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036237    8.165933   14.185302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317074    5.937882   14.194366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598539    8.165173   14.187671    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625397    6.688561   16.284708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328159    8.910193   16.288488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051259    6.692543   16.279452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311691    1.492180   14.194819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618566    3.713391   14.196546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219836    4.448994   16.309221    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603031    2.228270   16.275833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181477    5.933123   14.203943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462221    8.165907   14.181315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757757    8.908748   16.261138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470595    6.708215   16.280147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188098    8.920279   16.263644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299597    1.227282   20.061842    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105829    2.079887   19.085227    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843365    2.112748   20.870405    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922202    4.269465   19.781573    ( 0.0000,  0.0000,  0.0000)
  52 H      2.951286    3.446774   17.361317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661191    3.571373   20.086891    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859247    4.725789   19.051464    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495548    1.307240   20.745285    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245181    3.429179   20.077348    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434517    5.898486   20.828839    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708510    6.619497   20.956532    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806846    8.686757   20.049788    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006481    8.764629   19.026817    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596889    7.834952   20.446844    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974953    8.466950   18.982690    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688973    5.581543   20.349762    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590175    7.160479   20.573773    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484707    2.109172   19.997542    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894797    4.232665   19.548761    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099600    8.680291   19.940067    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864095    2.190583   21.034597    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009690    6.771695   21.068220    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825660    8.699575   19.995027    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122126    4.469837   19.969083    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126981    6.357979   20.822909    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:32  -6.61   +inf  -266.267461    2             
iter:   2  22:58:37  -6.39  -4.18  -266.267372    2             
iter:   3  22:59:43  -7.25  -4.30  -266.267307    2             
iter:   4  23:00:48  -7.77  -5.07  -266.267299    2             

Converged after 4 iterations.

Dipole moment: (30.282265, 27.370185, -1.049167) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.642629
Potential:     +456.546299
External:        +0.000000
XC:            -124.804576
Entropy (-ST):   -0.541747
Local:          +10.904480
--------------------------
Free energy:   -266.538173
Extrapolated:  -266.267299

Fermi level: -3.18778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45902    0.23444
  0   295     -3.35203    0.20947
  0   296     -3.32244    0.19840
  0   297     -3.20895    0.13818

  1   294     -3.58563    0.24541
  1   295     -3.46671    0.23552
  1   296     -3.41363    0.22635
  1   297     -3.28186    0.17982



Forces in eV/Ang:
  0 Cu    0.00959    0.00597    0.04487
  1 Cu   -0.00139   -0.00898    0.04791
  2 Cu   -0.01024    0.00470    0.04162
  3 Cu   -0.00368   -0.00513    0.04495
  4 Cu    0.05004   -0.00366   -0.05106
  5 Cu    0.00503    0.01351   -0.06380
  6 Cu    0.01139    0.03804    0.00204
  7 Cu    0.00136    0.00722   -0.04504
  8 Cu   -0.00159   -0.00378   -0.00461
  9 Cu    0.00169   -0.00118   -0.00543
 10 Cu    0.00243   -0.00479   -0.00781
 11 Cu    0.00230   -0.00108    0.00177
 12 Cu    0.00778   -0.00437    0.00473
 13 Cu    0.00712   -0.01692   -0.02401
 14 Cu    0.00686   -0.01039    0.00101
 15 Cu   -0.00185   -0.01301   -0.01664
 16 Cu   -0.00003    0.01372    0.03234
 17 Cu   -0.00562    0.00542    0.03880
 18 Cu    0.00027    0.00502    0.05249
 19 Cu    0.01066    0.00405    0.04041
 20 Cu    0.00951   -0.00764   -0.04137
 21 Cu   -0.00633    0.00627   -0.01126
 22 Cu    0.01364    0.01231   -0.00180
 23 Cu    0.00125   -0.00020    0.00305
 24 Cu    0.00243   -0.00363   -0.00105
 25 Cu    0.00145   -0.00077   -0.00004
 26 Cu   -0.00142   -0.00306   -0.00326
 27 Cu    0.00643   -0.00817    0.00437
 28 Cu    0.00624   -0.01019   -0.00355
 29 Cu    0.00173   -0.00981    0.00624
 30 Cu    0.00188   -0.00671    0.04746
 31 Cu    0.00643   -0.00888    0.03612
 32 Cu    0.02898    0.01440    0.01258
 33 Cu   -0.01110   -0.01116   -0.07012
 34 Cu    0.00474   -0.00399   -0.00612
 35 Cu    0.00459   -0.00157    0.00325
 36 Cu    0.00080   -0.00486    0.00229
 37 Cu    0.00125   -0.00689   -0.00590
 38 Cu   -0.00032    0.00595    0.05415
 39 Cu   -0.00475   -0.00510    0.04556
 40 Cu    0.00172   -0.01239   -0.01766
 41 Cu    0.01938   -0.03230   -0.00263
 42 Cu    0.02294    0.05202   -0.04911
 43 Cu    0.00387   -0.00202    0.00331
 44 Cu    0.00037   -0.00076    0.00017
 45 Cu    0.00383   -0.01039   -0.00279
 46 Cu    0.00288   -0.00392    0.00805
 47 Cu   -0.00253   -0.00637   -0.00367
 48 H     0.00348   -0.00306   -0.00166
 49 H     0.00339    0.00092    0.01357
 50 H     0.00393   -0.00963    0.01887
 51 H     0.00356    0.03205    0.03922
 52 H    -0.21555   -0.01265   -0.05021
 53 H    -0.00454   -0.00493   -0.00186
 54 H    -0.00805    0.00592    0.00489
 55 H     0.00253   -0.00937    0.01382
 56 H     0.00274    0.02918    0.04293
 57 H     0.00104    0.00214    0.00346
 58 H     0.00741    0.00726   -0.00602
 59 H    -0.00542   -0.00021   -0.00068
 60 H    -0.00347   -0.00718   -0.00040
 61 H    -0.00402   -0.00694    0.00554
 62 H    -0.00106   -0.00158    0.00257
 63 H    -0.00741    0.00561    0.02981
 64 H     0.00929    0.00767   -0.00158
 65 O    -0.00708   -0.00023   -0.01513
 66 O    -0.00303    0.02632    0.03384
 67 O    -0.00374   -0.00237   -0.00019
 68 O     0.00562   -0.00605    0.01863
 69 O     0.00759    0.00071    0.00760
 70 O    -0.00675   -0.00440    0.00141
 71 O    -0.02909    0.00861    0.01281
 72 O     0.00296    0.00636    0.01414

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190143    1.496911   14.201785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469168    3.716390   14.174795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747672    1.493152   14.194927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032141    3.716023   14.207008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362329    4.465446   16.278657    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059088    2.227063   16.307496    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787172    4.469837   16.360988    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479805    2.236023   16.322164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748573    5.926910   14.218259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036232    8.165926   14.185306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317065    5.937892   14.194375    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598518    8.165181   14.187659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625393    6.688559   16.284732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328153    8.910190   16.288480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051235    6.692519   16.279495    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311677    1.492185   14.194827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618549    3.713394   14.196554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219750    4.449023   16.309178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603024    2.228269   16.275821    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181481    5.933138   14.203944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462210    8.165915   14.181324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757748    8.908709   16.261132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470578    6.708191   16.280198    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188062    8.920266   16.263640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299572    1.227278   20.061850    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105940    2.079916   19.085233    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843358    2.112724   20.870422    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922187    4.269481   19.781669    ( 0.0000,  0.0000,  0.0000)
  52 H      2.951515    3.446539   17.361376    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661164    3.571346   20.086869    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859252    4.725805   19.051472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495548    1.307191   20.745340    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245185    3.429209   20.077554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434517    5.898483   20.828846    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708552    6.619515   20.956494    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806826    8.686777   20.049783    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006458    8.764571   19.026797    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596883    7.834947   20.446859    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974956    8.466983   18.982709    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688912    5.581565   20.349860    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590188    7.160499   20.573736    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484625    2.109183   19.997427    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894757    4.232635   19.548839    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099582    8.680298   19.940072    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864115    2.190552   21.034689    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009726    6.771679   21.068258    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825629    8.699558   19.995023    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121994    4.469861   19.969143    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126938    6.357980   20.822975    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:25  -6.72   +inf  -266.267349    2             
iter:   2  23:04:30  -6.49  -4.22  -266.267356    2             
iter:   3  23:05:36  -7.36  -4.34  -266.267276    2             
iter:   4  23:06:41  -8.29  -5.12  -266.267279    2             

Converged after 4 iterations.

Dipole moment: (30.280143, 27.372861, -1.048637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.603416
Potential:     +456.511600
External:        +0.000000
XC:            -124.809309
Entropy (-ST):   -0.541755
Local:          +10.904724
--------------------------
Free energy:   -266.538156
Extrapolated:  -266.267279

Fermi level: -3.18758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45879    0.23444
  0   295     -3.35183    0.20947
  0   296     -3.32228    0.19841
  0   297     -3.20875    0.13819

  1   294     -3.58544    0.24541
  1   295     -3.46650    0.23552
  1   296     -3.41343    0.22635
  1   297     -3.28162    0.17980



Forces in eV/Ang:
  0 Cu    0.00946    0.00589    0.04429
  1 Cu   -0.00136   -0.00880    0.04739
  2 Cu   -0.01023    0.00459    0.04109
  3 Cu   -0.00378   -0.00496    0.04440
  4 Cu    0.04995   -0.00359   -0.05122
  5 Cu    0.00485    0.01357   -0.06392
  6 Cu    0.01155    0.03811    0.00188
  7 Cu    0.00144    0.00726   -0.04514
  8 Cu   -0.00089   -0.00408   -0.00561
  9 Cu    0.00191   -0.00096   -0.00612
 10 Cu    0.00220   -0.00503   -0.00817
 11 Cu    0.00195   -0.00079    0.00093
 12 Cu    0.00737   -0.00361    0.00341
 13 Cu    0.00713   -0.01703   -0.02467
 14 Cu    0.00621   -0.00913   -0.00079
 15 Cu   -0.00136   -0.01215   -0.01791
 16 Cu    0.00010    0.01381    0.03171
 17 Cu   -0.00552    0.00522    0.03820
 18 Cu    0.00017    0.00508    0.05177
 19 Cu    0.01069    0.00386    0.03977
 20 Cu    0.00966   -0.00770   -0.04149
 21 Cu   -0.00626    0.00624   -0.01138
 22 Cu    0.01371    0.01227   -0.00198
 23 Cu    0.00121    0.00001    0.00332
 24 Cu    0.00222   -0.00389   -0.00107
 25 Cu    0.00142   -0.00046   -0.00020
 26 Cu   -0.00117   -0.00366   -0.00375
 27 Cu    0.00661   -0.00781    0.00220
 28 Cu    0.00593   -0.01098   -0.00440
 29 Cu    0.00121   -0.00965    0.00413
 30 Cu    0.00200   -0.00675    0.04701
 31 Cu    0.00650   -0.00869    0.03562
 32 Cu    0.02908    0.01449    0.01241
 33 Cu   -0.01120   -0.01109   -0.07053
 34 Cu    0.00432   -0.00437   -0.00766
 35 Cu    0.00485   -0.00107    0.00178
 36 Cu    0.00221   -0.00411    0.00081
 37 Cu    0.00097   -0.00716   -0.00504
 38 Cu   -0.00036    0.00601    0.05351
 39 Cu   -0.00489   -0.00528    0.04485
 40 Cu    0.00165   -0.01245   -0.01771
 41 Cu    0.01929   -0.03237   -0.00259
 42 Cu    0.02278    0.05197   -0.04939
 43 Cu    0.00397   -0.00170    0.00333
 44 Cu    0.00048   -0.00097    0.00030
 45 Cu    0.00349   -0.01154   -0.00538
 46 Cu    0.00327   -0.00381    0.00587
 47 Cu   -0.00175   -0.00752   -0.00528
 48 H     0.00221   -0.00173   -0.00243
 49 H     0.00046    0.00094    0.00566
 50 H     0.00439   -0.00955    0.01859
 51 H     0.00328    0.03203    0.03969
 52 H    -0.21485   -0.01318   -0.05005
 53 H    -0.00519   -0.00490   -0.00206
 54 H    -0.00813    0.00569    0.00550
 55 H     0.00319   -0.00819    0.01429
 56 H     0.00240    0.03009    0.04283
 57 H     0.00140    0.00110    0.00321
 58 H     0.00762    0.00718   -0.00594
 59 H    -0.00584   -0.00023   -0.00074
 60 H    -0.00363   -0.00748    0.00004
 61 H    -0.00389   -0.00686    0.00533
 62 H    -0.00124   -0.00165    0.00181
 63 H    -0.00789    0.00482    0.02974
 64 H     0.00945    0.00741   -0.00162
 65 O    -0.00536    0.00002   -0.01196
 66 O    -0.00166    0.02733    0.03634
 67 O    -0.00380   -0.00192   -0.00006
 68 O     0.00641   -0.00665    0.01782
 69 O     0.00595    0.00164    0.00739
 70 O    -0.00610   -0.00461    0.00081
 71 O    -0.02963    0.00897    0.01223
 72 O     0.00263    0.00621    0.01405

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190119    1.496907   14.201763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469156    3.716393   14.174823    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747672    1.493135   14.194896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032135    3.716028   14.207035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362310    4.465464   16.278726    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059001    2.227068   16.307565    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787115    4.469782   16.361070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479760    2.235995   16.322130    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748560    5.926908   14.218315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036223    8.165914   14.185313    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317052    5.937909   14.194389    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598489    8.165192   14.187640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625386    6.688558   16.284764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328143    8.910184   16.288465    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051198    6.692484   16.279556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311654    1.492192   14.194836    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618523    3.713401   14.196562    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219623    4.449069   16.309111    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603011    2.228267   16.275802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181488    5.933161   14.203944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462194    8.165927   14.181336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757734    8.908649   16.261118    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470554    6.708157   16.280268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188011    8.920246   16.263630    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299530    1.227279   20.061861    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106095    2.079960   19.085213    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843350    2.112687   20.870448    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922163    4.269506   19.781815    ( 0.0000,  0.0000,  0.0000)
  52 H      2.951859    3.446184   17.361463    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661121    3.571304   20.086835    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859260    4.725828   19.051487    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495549    1.307122   20.745426    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245190    3.429257   20.077864    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434519    5.898475   20.828857    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708616    6.619542   20.956437    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806793    8.686807   20.049774    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006421    8.764482   19.026769    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596874    7.834939   20.446880    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974959    8.467031   18.982733    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688820    5.581595   20.350008    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590209    7.160529   20.573680    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484511    2.109200   19.997268    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894700    4.232597   19.548965    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099554    8.680314   19.940081    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864145    2.190501   21.034829    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009774    6.771658   21.068315    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825585    8.699532   19.995015    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121795    4.469900   19.969229    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126871    6.357981   20.823074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:10:32  -6.46   +inf  -266.267465    2             
iter:   2  23:11:38  -6.20  -4.07  -266.267358    2             
iter:   3  23:12:43  -7.07  -4.20  -266.267256    2             
iter:   4  23:13:49  -8.12  -4.93  -266.267255    2             

Converged after 4 iterations.

Dipole moment: (30.277849, 27.378000, -1.049441) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.630255
Potential:     +456.536496
External:        +0.000000
XC:            -124.807247
Entropy (-ST):   -0.541746
Local:          +10.904624
--------------------------
Free energy:   -266.538128
Extrapolated:  -266.267255

Fermi level: -3.18789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45910    0.23443
  0   295     -3.35215    0.20947
  0   296     -3.32258    0.19840
  0   297     -3.20907    0.13819

  1   294     -3.58575    0.24541
  1   295     -3.46682    0.23552
  1   296     -3.41375    0.22635
  1   297     -3.28193    0.17979



Forces in eV/Ang:
  0 Cu    0.00947    0.00583    0.04521
  1 Cu   -0.00140   -0.00872    0.04825
  2 Cu   -0.01020    0.00454    0.04196
  3 Cu   -0.00374   -0.00488    0.04528
  4 Cu    0.04999   -0.00343   -0.05080
  5 Cu    0.00492    0.01345   -0.06364
  6 Cu    0.01144    0.03821    0.00232
  7 Cu    0.00145    0.00712   -0.04477
  8 Cu   -0.00153   -0.00378   -0.00433
  9 Cu    0.00161   -0.00132   -0.00586
 10 Cu    0.00241   -0.00471   -0.00732
 11 Cu    0.00245   -0.00122    0.00157
 12 Cu    0.00757   -0.00454    0.00429
 13 Cu    0.00736   -0.01713   -0.02390
 14 Cu    0.00724   -0.00970    0.00010
 15 Cu   -0.00151   -0.01306   -0.01639
 16 Cu    0.00003    0.01387    0.03270
 17 Cu   -0.00555    0.00517    0.03919
 18 Cu    0.00021    0.00515    0.05282
 19 Cu    0.01068    0.00381    0.04080
 20 Cu    0.00956   -0.00785   -0.04115
 21 Cu   -0.00634    0.00632   -0.01101
 22 Cu    0.01366    0.01235   -0.00163
 23 Cu    0.00138   -0.00021    0.00248
 24 Cu    0.00256   -0.00344   -0.00096
 25 Cu    0.00167   -0.00098   -0.00006
 26 Cu   -0.00121   -0.00310   -0.00305
 27 Cu    0.00617   -0.00782    0.00406
 28 Cu    0.00602   -0.01024   -0.00322
 29 Cu    0.00210   -0.00938    0.00594
 30 Cu    0.00196   -0.00685    0.04779
 31 Cu    0.00649   -0.00866    0.03643
 32 Cu    0.02898    0.01441    0.01289
 33 Cu   -0.01115   -0.01092   -0.06997
 34 Cu    0.00478   -0.00407   -0.00606
 35 Cu    0.00466   -0.00167    0.00299
 36 Cu    0.00126   -0.00498    0.00209
 37 Cu    0.00094   -0.00705   -0.00530
 38 Cu   -0.00032    0.00609    0.05445
 39 Cu   -0.00485   -0.00533    0.04589
 40 Cu    0.00169   -0.01252   -0.01752
 41 Cu    0.01930   -0.03253   -0.00230
 42 Cu    0.02289    0.05205   -0.04905
 43 Cu    0.00355   -0.00213    0.00315
 44 Cu    0.00034   -0.00078    0.00013
 45 Cu    0.00371   -0.00989   -0.00274
 46 Cu    0.00288   -0.00349    0.00769
 47 Cu   -0.00199   -0.00635   -0.00355
 48 H     0.00091    0.00003   -0.00274
 49 H    -0.00299    0.00055   -0.00362
 50 H     0.00540   -0.00974    0.01854
 51 H     0.00249    0.03193    0.04038
 52 H    -0.21397   -0.01380   -0.04958
 53 H    -0.00593   -0.00538   -0.00191
 54 H    -0.00816    0.00560    0.00588
 55 H     0.00369   -0.00690    0.01504
 56 H     0.00154    0.03101    0.04254
 57 H     0.00181    0.00020    0.00309
 58 H     0.00767    0.00718   -0.00557
 59 H    -0.00620   -0.00023   -0.00060
 60 H    -0.00393   -0.00768    0.00086
 61 H    -0.00391   -0.00706    0.00557
 62 H    -0.00149   -0.00181    0.00064
 63 H    -0.00846    0.00408    0.02970
 64 H     0.00970    0.00696   -0.00128
 65 O     0.00203   -0.00251   -0.00084
 66 O    -0.00176    0.02749    0.03766
 67 O    -0.00395   -0.00075    0.00110
 68 O     0.00435   -0.00898    0.01834
 69 O     0.00487    0.00375    0.00693
 70 O    -0.00555   -0.00452    0.00024
 71 O    -0.02827    0.00996    0.01110
 72 O     0.00239    0.00745    0.01434

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190085    1.496903   14.201738    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469139    3.716396   14.174860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747674    1.493114   14.194857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032127    3.716033   14.207071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362285    4.465484   16.278819    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058886    2.227075   16.307659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.787043    4.469709   16.361180    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479702    2.235955   16.322089    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748544    5.926905   14.218386    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036212    8.165900   14.185321    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317035    5.937930   14.194408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598449    8.165208   14.187617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625375    6.688557   16.284811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328131    8.910177   16.288448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051152    6.692439   16.279640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311626    1.492202   14.194851    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618488    3.713408   14.196575    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219451    4.449127   16.309023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602994    2.228263   16.275775    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181495    5.933191   14.203945    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462171    8.165943   14.181353    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757716    8.908574   16.261105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470521    6.708112   16.280365    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187942    8.920222   16.263620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299467    1.227290   20.061873    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106282    2.080018   19.085133    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843346    2.112637   20.870484    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922128    4.269539   19.782014    ( 0.0000,  0.0000,  0.0000)
  52 H      2.952322    3.445706   17.361581    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661059    3.571245   20.086791    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859271    4.725860   19.051509    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495554    1.307037   20.745545    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245192    3.429328   20.078276    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434525    5.898458   20.828871    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708704    6.619578   20.956364    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806747    8.686847   20.049763    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006371    8.764363   19.026736    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596863    7.834928   20.446908    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974962    8.467094   18.982758    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688692    5.581630   20.350205    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590238    7.160566   20.573607    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484392    2.109215   19.997106    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894624    4.232549   19.549145    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099516    8.680341   19.940098    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864179    2.190423   21.035019    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009829    6.771640   21.068387    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825529    8.699497   19.995002    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121533    4.469958   19.969339    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126779    6.357986   20.823208    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:28  -6.36   +inf  -266.267326    2             
iter:   2  23:18:33  -6.27  -4.09  -266.267324    2             
iter:   3  23:19:39  -7.10  -4.23  -266.267197    2             
iter:   4  23:20:44  -8.17  -4.92  -266.267204    2             

Converged after 4 iterations.

Dipole moment: (30.275494, 27.383736, -1.048871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.579438
Potential:     +456.491494
External:        +0.000000
XC:            -124.812403
Entropy (-ST):   -0.541767
Local:          +10.904027
--------------------------
Free energy:   -266.538088
Extrapolated:  -266.267204

Fermi level: -3.18785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45907    0.23444
  0   295     -3.35213    0.20948
  0   296     -3.32256    0.19842
  0   297     -3.20906    0.13821

  1   294     -3.58570    0.24541
  1   295     -3.46678    0.23552
  1   296     -3.41371    0.22635
  1   297     -3.28182    0.17976



Forces in eV/Ang:
  0 Cu    0.00948    0.00592    0.04404
  1 Cu   -0.00134   -0.00892    0.04716
  2 Cu   -0.01023    0.00462    0.04087
  3 Cu   -0.00379   -0.00505    0.04418
  4 Cu    0.04990   -0.00367   -0.05129
  5 Cu    0.00482    0.01346   -0.06415
  6 Cu    0.01153    0.03801    0.00168
  7 Cu    0.00146    0.00710   -0.04541
  8 Cu   -0.00052   -0.00414   -0.00562
  9 Cu    0.00181   -0.00078   -0.00668
 10 Cu    0.00194   -0.00505   -0.00810
 11 Cu    0.00184   -0.00064    0.00074
 12 Cu    0.00694   -0.00366    0.00267
 13 Cu    0.00733   -0.01678   -0.02524
 14 Cu    0.00694   -0.00823   -0.00184
 15 Cu   -0.00079   -0.01191   -0.01780
 16 Cu    0.00011    0.01378    0.03150
 17 Cu   -0.00555    0.00530    0.03804
 18 Cu    0.00018    0.00505    0.05151
 19 Cu    0.01073    0.00395    0.03950
 20 Cu    0.00963   -0.00765   -0.04165
 21 Cu   -0.00629    0.00636   -0.01126
 22 Cu    0.01374    0.01242   -0.00193
 23 Cu    0.00109    0.00015    0.00296
 24 Cu    0.00206   -0.00403   -0.00130
 25 Cu    0.00166   -0.00056   -0.00017
 26 Cu   -0.00071   -0.00410   -0.00369
 27 Cu    0.00638   -0.00783    0.00167
 28 Cu    0.00564   -0.01130   -0.00478
 29 Cu    0.00148   -0.00959    0.00354
 30 Cu    0.00198   -0.00674    0.04668
 31 Cu    0.00648   -0.00879    0.03537
 32 Cu    0.02904    0.01444    0.01216
 33 Cu   -0.01121   -0.01110   -0.07071
 34 Cu    0.00426   -0.00455   -0.00788
 35 Cu    0.00515   -0.00079    0.00152
 36 Cu    0.00246   -0.00385    0.00037
 37 Cu    0.00049   -0.00697   -0.00610
 38 Cu   -0.00038    0.00599    0.05330
 39 Cu   -0.00490   -0.00518    0.04461
 40 Cu    0.00164   -0.01231   -0.01773
 41 Cu    0.01922   -0.03230   -0.00238
 42 Cu    0.02277    0.05207   -0.04930
 43 Cu    0.00381   -0.00168    0.00334
 44 Cu    0.00055   -0.00140    0.00003
 45 Cu    0.00339   -0.01119   -0.00547
 46 Cu    0.00332   -0.00355    0.00493
 47 Cu   -0.00119   -0.00775   -0.00582
 48 H    -0.00000    0.00101   -0.00318
 49 H    -0.00599    0.00032   -0.01203
 50 H     0.00588   -0.00979    0.01847
 51 H     0.00186    0.03188    0.04115
 52 H    -0.21278   -0.01444   -0.04939
 53 H    -0.00664   -0.00508   -0.00197
 54 H    -0.00831    0.00554    0.00633
 55 H     0.00428   -0.00552    0.01576
 56 H     0.00062    0.03236    0.04208
 57 H     0.00215   -0.00077    0.00286
 58 H     0.00738    0.00706   -0.00525
 59 H    -0.00678   -0.00034   -0.00060
 60 H    -0.00416   -0.00803    0.00134
 61 H    -0.00365   -0.00685    0.00539
 62 H    -0.00166   -0.00191    0.00006
 63 H    -0.00926    0.00287    0.02938
 64 H     0.00969    0.00673   -0.00116
 65 O     0.00794   -0.00365    0.00872
 66 O     0.00015    0.02880    0.04110
 67 O    -0.00367    0.00004    0.00216
 68 O     0.00345   -0.01095    0.01827
 69 O     0.00279    0.00510    0.00639
 70 O    -0.00443   -0.00502   -0.00104
 71 O    -0.02776    0.01140    0.01019
 72 O     0.00192    0.00835    0.01420

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190046    1.496897   14.201703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469118    3.716402   14.174901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747674    1.493086   14.194806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032116    3.716041   14.207114    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362252    4.465511   16.278930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058743    2.227085   16.307771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786956    4.469622   16.361307    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479632    2.235908   16.322035    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748522    5.926903   14.218474    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036198    8.165881   14.185331    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317015    5.937956   14.194430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598403    8.165224   14.187586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625361    6.688556   16.284862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328113    8.910166   16.288423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051094    6.692382   16.279739    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311588    1.492212   14.194865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618446    3.713420   14.196588    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.219239    4.449202   16.308908    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602970    2.228259   16.275736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181503    5.933229   14.203945    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462144    8.165961   14.181373    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757694    8.908478   16.261084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470481    6.708058   16.280477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187860    8.920188   16.263601    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299380    1.227316   20.061884    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106490    2.080089   19.084963    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843346    2.112574   20.870529    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922079    4.269580   19.782267    ( 0.0000,  0.0000,  0.0000)
  52 H      2.952905    3.445103   17.361728    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660976    3.571170   20.086736    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859282    4.725898   19.051540    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495565    1.306941   20.745703    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245187    3.429425   20.078787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434535    5.898429   20.828886    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708812    6.619622   20.956274    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806684    8.686895   20.049750    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006307    8.764211   19.026700    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596850    7.834914   20.446944    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974965    8.467172   18.982783    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688527    5.581667   20.350450    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590275    7.160609   20.573516    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484290    2.109223   19.996977    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894538    4.232497   19.549389    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099469    8.680383   19.940127    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864212    2.190310   21.035259    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009885    6.771630   21.068473    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825465    8.699449   19.994978    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121211    4.470040   19.969468    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126660    6.357999   20.823375    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:25  -6.16   +inf  -266.267590    2             
iter:   2  23:25:30  -5.90  -3.92  -266.267393    2             
iter:   3  23:26:36  -6.78  -4.05  -266.267168    2             
iter:   4  23:27:41  -7.77  -4.75  -266.267155    2             

Converged after 4 iterations.

Dipole moment: (30.273728, 27.391962, -1.049630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.606329
Potential:     +456.516172
External:        +0.000000
XC:            -124.809069
Entropy (-ST):   -0.541762
Local:          +10.902953
--------------------------
Free energy:   -266.538036
Extrapolated:  -266.267155

Fermi level: -3.18800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45920    0.23443
  0   295     -3.35228    0.20948
  0   296     -3.32272    0.19841
  0   297     -3.20923    0.13822

  1   294     -3.58583    0.24541
  1   295     -3.46694    0.23552
  1   296     -3.41385    0.22635
  1   297     -3.28195    0.17975



Forces in eV/Ang:
  0 Cu    0.00946    0.00580    0.04524
  1 Cu   -0.00140   -0.00883    0.04830
  2 Cu   -0.01017    0.00449    0.04196
  3 Cu   -0.00372   -0.00499    0.04527
  4 Cu    0.04998   -0.00328   -0.05050
  5 Cu    0.00486    0.01335   -0.06381
  6 Cu    0.01138    0.03822    0.00257
  7 Cu    0.00156    0.00699   -0.04494
  8 Cu   -0.00116   -0.00361   -0.00400
  9 Cu    0.00167   -0.00131   -0.00581
 10 Cu    0.00229   -0.00445   -0.00669
 11 Cu    0.00241   -0.00121    0.00157
 12 Cu    0.00703   -0.00498    0.00321
 13 Cu    0.00807   -0.01726   -0.02470
 14 Cu    0.00683   -0.00893   -0.00112
 15 Cu   -0.00174   -0.01251   -0.01663
 16 Cu    0.00001    0.01391    0.03280
 17 Cu   -0.00557    0.00529    0.03924
 18 Cu    0.00021    0.00519    0.05290
 19 Cu    0.01069    0.00390    0.04087
 20 Cu    0.00946   -0.00789   -0.04122
 21 Cu   -0.00642    0.00637   -0.01053
 22 Cu    0.01362    0.01242   -0.00135
 23 Cu    0.00147   -0.00042    0.00227
 24 Cu    0.00247   -0.00346   -0.00082
 25 Cu    0.00170   -0.00134    0.00021
 26 Cu   -0.00088   -0.00345   -0.00273
 27 Cu    0.00579   -0.00754    0.00320
 28 Cu    0.00563   -0.01010   -0.00346
 29 Cu    0.00238   -0.00924    0.00492
 30 Cu    0.00193   -0.00690    0.04776
 31 Cu    0.00648   -0.00875    0.03640
 32 Cu    0.02886    0.01444    0.01278
 33 Cu   -0.01118   -0.01081   -0.06983
 34 Cu    0.00450   -0.00396   -0.00595
 35 Cu    0.00460   -0.00158    0.00271
 36 Cu    0.00239   -0.00551    0.00189
 37 Cu    0.00051   -0.00692   -0.00556
 38 Cu   -0.00031    0.00614    0.05450
 39 Cu   -0.00484   -0.00521    0.04591
 40 Cu    0.00172   -0.01248   -0.01751
 41 Cu    0.01925   -0.03263   -0.00206
 42 Cu    0.02300    0.05208   -0.04877
 43 Cu    0.00335   -0.00220    0.00319
 44 Cu    0.00044   -0.00107    0.00021
 45 Cu    0.00355   -0.00933   -0.00322
 46 Cu    0.00293   -0.00348    0.00660
 47 Cu   -0.00138   -0.00622   -0.00400
 48 H    -0.00006    0.00113   -0.00309
 49 H    -0.00746   -0.00012   -0.01588
 50 H     0.00602   -0.00991    0.01839
 51 H     0.00080    0.03152    0.04162
 52 H    -0.21178   -0.01476   -0.04908
 53 H    -0.00710   -0.00471   -0.00185
 54 H    -0.00860    0.00555    0.00586
 55 H     0.00442   -0.00480    0.01587
 56 H    -0.00036    0.03284    0.04101
 57 H     0.00198   -0.00058    0.00294
 58 H     0.00645    0.00699   -0.00468
 59 H    -0.00665   -0.00043   -0.00052
 60 H    -0.00424   -0.00791    0.00168
 61 H    -0.00367   -0.00699    0.00554
 62 H    -0.00187   -0.00209   -0.00059
 63 H    -0.00952    0.00215    0.02892
 64 H     0.00971    0.00652   -0.00071
 65 O     0.01379   -0.00518    0.01929
 66 O     0.00144    0.02666    0.04094
 67 O    -0.00364    0.00009    0.00306
 68 O     0.00190   -0.01279    0.01646
 69 O     0.00280    0.00700    0.00573
 70 O    -0.00363   -0.00426   -0.00167
 71 O    -0.02559    0.01083    0.00899
 72 O     0.00330    0.01052    0.01389

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189999    1.496891   14.201667    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469093    3.716406   14.174950    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747675    1.493055   14.194751    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032105    3.716049   14.207165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362211    4.465538   16.279060    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058575    2.227095   16.307904    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786853    4.469520   16.361453    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479547    2.235850   16.321972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748497    5.926899   14.218576    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036181    8.165859   14.185343    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316992    5.937984   14.194459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598348    8.165243   14.187552    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625341    6.688556   16.284925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328091    8.910156   16.288395    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.051028    6.692317   16.279858    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311544    1.492225   14.194886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618395    3.713433   14.196605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.218987    4.449287   16.308773    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602940    2.228253   16.275687    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181511    5.933273   14.203946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462111    8.165983   14.181397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757666    8.908370   16.261063    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470433    6.707994   16.280612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187762    8.920151   16.263581    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299269    1.227355   20.061896    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106711    2.080172   19.084690    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843353    2.112497   20.870586    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922013    4.269629   19.782574    ( 0.0000,  0.0000,  0.0000)
  52 H      2.953608    3.444376   17.361904    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660870    3.571082   20.086671    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859293    4.725945   19.051579    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495583    1.306837   20.745898    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245172    3.429551   20.079391    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434549    5.898390   20.828904    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708937    6.619673   20.956171    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806607    8.686952   20.049734    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006228    8.764028   19.026663    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596836    7.834897   20.446986    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974966    8.467263   18.982805    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688325    5.581702   20.350740    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590319    7.160658   20.573411    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484228    2.109219   19.996921    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894447    4.232431   19.549694    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099412    8.680440   19.940172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864240    2.190156   21.035541    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009940    6.771635   21.068571    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825397    8.699393   19.994942    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120838    4.470143   19.969612    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126520    6.358027   20.823574    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:21  -6.12   +inf  -266.267371    2             
iter:   2  23:32:26  -5.98  -3.97  -266.267334    2             
iter:   3  23:33:31  -6.90  -4.06  -266.267090    2             
iter:   4  23:34:37  -7.92  -4.90  -266.267093    2             

Converged after 4 iterations.

Dipole moment: (30.272871, 27.400559, -1.049818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.639490
Potential:     +456.545567
External:        +0.000000
XC:            -124.803631
Entropy (-ST):   -0.541764
Local:          +10.901343
--------------------------
Free energy:   -266.537975
Extrapolated:  -266.267093

Fermi level: -3.18838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45955    0.23443
  0   295     -3.35266    0.20948
  0   296     -3.32311    0.19842
  0   297     -3.20962    0.13823

  1   294     -3.58621    0.24541
  1   295     -3.46731    0.23552
  1   296     -3.41422    0.22634
  1   297     -3.28226    0.17971



Forces in eV/Ang:
  0 Cu    0.00947    0.00593    0.04472
  1 Cu   -0.00134   -0.00881    0.04783
  2 Cu   -0.01021    0.00461    0.04151
  3 Cu   -0.00377   -0.00494    0.04484
  4 Cu    0.04984   -0.00351   -0.05064
  5 Cu    0.00481    0.01344   -0.06388
  6 Cu    0.01144    0.03803    0.00215
  7 Cu    0.00154    0.00699   -0.04517
  8 Cu   -0.00030   -0.00395   -0.00520
  9 Cu    0.00169   -0.00082   -0.00705
 10 Cu    0.00180   -0.00475   -0.00750
 11 Cu    0.00187   -0.00075    0.00079
 12 Cu    0.00635   -0.00421    0.00299
 13 Cu    0.00789   -0.01670   -0.02461
 14 Cu    0.00768   -0.00748   -0.00204
 15 Cu   -0.00061   -0.01220   -0.01681
 16 Cu    0.00006    0.01380    0.03215
 17 Cu   -0.00558    0.00522    0.03868
 18 Cu    0.00020    0.00507    0.05218
 19 Cu    0.01075    0.00384    0.04014
 20 Cu    0.00952   -0.00774   -0.04130
 21 Cu   -0.00641    0.00637   -0.01052
 22 Cu    0.01374    0.01245   -0.00133
 23 Cu    0.00109   -0.00005    0.00243
 24 Cu    0.00200   -0.00389   -0.00130
 25 Cu    0.00190   -0.00106    0.00012
 26 Cu   -0.00030   -0.00431   -0.00323
 27 Cu    0.00588   -0.00770    0.00246
 28 Cu    0.00525   -0.01114   -0.00354
 29 Cu    0.00200   -0.00946    0.00427
 30 Cu    0.00197   -0.00676    0.04726
 31 Cu    0.00647   -0.00870    0.03594
 32 Cu    0.02889    0.01452    0.01250
 33 Cu   -0.01117   -0.01090   -0.07015
 34 Cu    0.00416   -0.00446   -0.00756
 35 Cu    0.00523   -0.00076    0.00146
 36 Cu    0.00260   -0.00406    0.00107
 37 Cu   -0.00019   -0.00677   -0.00549
 38 Cu   -0.00036    0.00601    0.05392
 39 Cu   -0.00489   -0.00528    0.04521
 40 Cu    0.00167   -0.01231   -0.01730
 41 Cu    0.01915   -0.03243   -0.00165
 42 Cu    0.02285    0.05202   -0.04862
 43 Cu    0.00348   -0.00193    0.00333
 44 Cu    0.00061   -0.00167   -0.00005
 45 Cu    0.00325   -0.01020   -0.00387
 46 Cu    0.00324   -0.00317    0.00526
 47 Cu   -0.00058   -0.00752   -0.00464
 48 H     0.00099   -0.00059   -0.00257
 49 H    -0.00563   -0.00010   -0.01317
 50 H     0.00543   -0.01014    0.01882
 51 H     0.00094    0.03139    0.04268
 52 H    -0.20994   -0.01572   -0.04848
 53 H    -0.00747   -0.00356   -0.00166
 54 H    -0.00907    0.00585    0.00563
 55 H     0.00429   -0.00522    0.01625
 56 H    -0.00138    0.03379    0.04096
 57 H     0.00163   -0.00010    0.00314
 58 H     0.00530    0.00694   -0.00416
 59 H    -0.00658   -0.00058   -0.00047
 60 H    -0.00433   -0.00826    0.00128
 61 H    -0.00343   -0.00660    0.00552
 62 H    -0.00189   -0.00190    0.00012
 63 H    -0.01025    0.00130    0.02907
 64 H     0.00917    0.00697   -0.00057
 65 O     0.01692   -0.00487    0.02211
 66 O     0.00318    0.02910    0.04521
 67 O    -0.00319    0.00082    0.00337
 68 O     0.00230   -0.01456    0.01771
 69 O     0.00179    0.00764    0.00480
 70 O    -0.00320   -0.00528   -0.00224
 71 O    -0.02494    0.01212    0.00888
 72 O     0.00249    0.01084    0.01433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189947    1.496883   14.201622    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469063    3.716413   14.175001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747673    1.493018   14.194687    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032090    3.716059   14.207221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362159    4.465570   16.279210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058383    2.227107   16.308056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786738    4.469407   16.361614    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479453    2.235785   16.321899    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748468    5.926896   14.218692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036160    8.165833   14.185357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316966    5.938016   14.194494    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598287    8.165260   14.187512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625317    6.688557   16.284996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328063    8.910141   16.288364    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050952    6.692241   16.279994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311491    1.492239   14.194907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618339    3.713450   14.196621    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.218696    4.449389   16.308613    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602900    2.228248   16.275629    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181520    5.933324   14.203947    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462074    8.166005   14.181424    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757633    8.908245   16.261040    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470377    6.707922   16.280763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187653    8.920106   16.263557    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299141    1.227401   20.061909    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106955    2.080265   19.084329    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843363    2.112403   20.870657    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921931    4.269686   19.782941    ( 0.0000,  0.0000,  0.0000)
  52 H      2.954437    3.443520   17.362108    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660740    3.570984   20.086596    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859301    4.726000   19.051625    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495607    1.306721   20.746135    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245141    3.429710   20.080087    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434564    5.898341   20.828925    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709074    6.619732   20.956056    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806514    8.687015   20.049718    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006134    8.763812   19.026623    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596820    7.834879   20.447037    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974964    8.467368   18.982827    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688080    5.581732   20.351078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590369    7.160715   20.573290    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484220    2.109203   19.996950    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894357    4.232362   19.550077    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099348    8.680515   19.940234    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864264    2.189951   21.035872    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009991    6.771657   21.068676    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825327    8.699323   19.994891    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120416    4.470274   19.969770    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126354    6.358073   20.823808    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:24  -6.34   +inf  -266.267039    2             
iter:   2  23:41:29  -6.88  -4.36  -266.267013    2             
iter:   3  23:42:34  -7.71  -4.47  -266.267005    2             

Converged after 3 iterations.

Dipole moment: (30.272818, 27.411558, -1.050472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.617079
Potential:     +456.523561
External:        +0.000000
XC:            -124.802101
Entropy (-ST):   -0.541796
Local:          +10.899513
--------------------------
Free energy:   -266.537903
Extrapolated:  -266.267005

Fermi level: -3.18897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46027    0.23445
  0   295     -3.35329    0.20949
  0   296     -3.32363    0.19840
  0   297     -3.21023    0.13824

  1   294     -3.58678    0.24541
  1   295     -3.46796    0.23553
  1   296     -3.41483    0.22635
  1   297     -3.28276    0.17967



Forces in eV/Ang:
  0 Cu    0.00942    0.00573    0.04406
  1 Cu   -0.00135   -0.00896    0.04715
  2 Cu   -0.01016    0.00441    0.04084
  3 Cu   -0.00378   -0.00511    0.04412
  4 Cu    0.04999   -0.00346   -0.05111
  5 Cu    0.00461    0.01319   -0.06481
  6 Cu    0.01149    0.03795    0.00208
  7 Cu    0.00186    0.00676   -0.04586
  8 Cu   -0.00113   -0.00367   -0.00259
  9 Cu    0.00126   -0.00185   -0.00552
 10 Cu    0.00214   -0.00442   -0.00505
 11 Cu    0.00279   -0.00179    0.00219
 12 Cu    0.00669   -0.00578    0.00359
 13 Cu    0.00871   -0.01748   -0.02368
 14 Cu    0.00789   -0.00835   -0.00154
 15 Cu   -0.00125   -0.01294   -0.01521
 16 Cu    0.00004    0.01395    0.03170
 17 Cu   -0.00558    0.00543    0.03818
 18 Cu    0.00020    0.00524    0.05170
 19 Cu    0.01077    0.00402    0.03966
 20 Cu    0.00955   -0.00762   -0.04219
 21 Cu   -0.00629    0.00653   -0.01114
 22 Cu    0.01357    0.01259   -0.00200
 23 Cu    0.00157   -0.00036    0.00235
 24 Cu    0.00277   -0.00285    0.00001
 25 Cu    0.00231   -0.00156    0.00110
 26 Cu   -0.00043   -0.00328   -0.00142
 27 Cu    0.00521   -0.00695    0.00395
 28 Cu    0.00543   -0.00975   -0.00208
 29 Cu    0.00328   -0.00849    0.00566
 30 Cu    0.00197   -0.00697    0.04653
 31 Cu    0.00649   -0.00888    0.03520
 32 Cu    0.02871    0.01440    0.01212
 33 Cu   -0.01145   -0.01097   -0.07053
 34 Cu    0.00469   -0.00428   -0.00498
 35 Cu    0.00475   -0.00200    0.00330
 36 Cu    0.00234   -0.00591    0.00249
 37 Cu   -0.00023   -0.00719   -0.00461
 38 Cu   -0.00034    0.00620    0.05334
 39 Cu   -0.00491   -0.00505    0.04468
 40 Cu    0.00153   -0.01210   -0.01842
 41 Cu    0.01918   -0.03243   -0.00272
 42 Cu    0.02288    0.05221   -0.04962
 43 Cu    0.00258   -0.00227    0.00399
 44 Cu    0.00027   -0.00089    0.00090
 45 Cu    0.00347   -0.00794   -0.00155
 46 Cu    0.00271   -0.00255    0.00689
 47 Cu   -0.00085   -0.00570   -0.00284
 48 H     0.00303   -0.00361   -0.00160
 49 H    -0.00088    0.00016   -0.00383
 50 H     0.00447   -0.01063    0.01933
 51 H     0.00084    0.03104    0.04377
 52 H    -0.20788   -0.01684   -0.04802
 53 H    -0.00781   -0.00249   -0.00145
 54 H    -0.00978    0.00631    0.00442
 55 H     0.00368   -0.00706    0.01615
 56 H    -0.00201    0.03334    0.04159
 57 H     0.00064    0.00169    0.00371
 58 H     0.00387    0.00709   -0.00357
 59 H    -0.00560   -0.00063   -0.00051
 60 H    -0.00431   -0.00848    0.00042
 61 H    -0.00368   -0.00678    0.00589
 62 H    -0.00196   -0.00161    0.00070
 63 H    -0.01038    0.00154    0.02992
 64 H     0.00872    0.00762   -0.00037
 65 O     0.01725   -0.00340    0.01942
 66 O     0.00327    0.02990    0.04906
 67 O    -0.00317    0.00089    0.00173
 68 O     0.00333   -0.01575    0.01792
 69 O     0.00231    0.00883    0.00323
 70 O    -0.00331   -0.00546   -0.00227
 71 O    -0.02359    0.01203    0.00782
 72 O     0.00281    0.01080    0.01467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189880    1.496874   14.201577    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469021    3.716418   14.175068    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747671    1.492973   14.194618    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032075    3.716067   14.207297    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.362090    4.465600   16.279402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058145    2.227120   16.308252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786598    4.469265   16.361808    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479332    2.235697   16.321814    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748432    5.926891   14.218837    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036137    8.165804   14.185379    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316937    5.938053   14.194544    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598212    8.165285   14.187471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625280    6.688561   16.285092    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328026    8.910127   16.288332    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050863    6.692149   16.280173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311426    1.492256   14.194944    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618266    3.713466   14.196648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.218326    4.449510   16.308416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602846    2.228238   16.275559    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181525    5.933386   14.203952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462024    8.166035   14.181462    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757591    8.908099   16.261025    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470303    6.707835   16.280959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187517    8.920056   16.263534    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298991    1.227443   20.061932    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107280    2.080384   19.083878    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843373    2.112278   20.870758    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921821    4.269756   19.783423    ( 0.0000,  0.0000,  0.0000)
  52 H      2.955509    3.442413   17.362368    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660566    3.570870   20.086503    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859302    4.726076   19.051677    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495639    1.306569   20.746448    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245086    3.429923   20.080970    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434579    5.898286   20.828956    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709232    6.619807   20.955918    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806398    8.687092   20.049698    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006012    8.763533   19.026571    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596800    7.834856   20.447104    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974960    8.467503   18.982856    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687758    5.581759   20.351513    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590428    7.160790   20.573140    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484275    2.109182   19.997062    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894261    4.232285   19.550611    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099268    8.680618   19.940312    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864293    2.189660   21.036299    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010045    6.771707   21.068793    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825244    8.699227   19.994818    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119898    4.470450   19.969957    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126142    6.358142   20.824110    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:21  -5.89   +inf  -266.267233    2             
iter:   2  23:48:26  -6.16  -4.03  -266.267098    2             
iter:   3  23:49:31  -7.02  -4.13  -266.266932    2             
iter:   4  23:50:37  -7.51  -4.70  -266.266907    2             

Converged after 4 iterations.

Dipole moment: (30.274575, 27.423398, -1.051066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.733547
Potential:     +456.626004
External:        +0.000000
XC:            -124.786643
Entropy (-ST):   -0.541778
Local:          +10.898168
--------------------------
Free energy:   -266.537796
Extrapolated:  -266.266907

Fermi level: -3.18943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46063    0.23443
  0   295     -3.35375    0.20949
  0   296     -3.32414    0.19841
  0   297     -3.21073    0.13826

  1   294     -3.58722    0.24540
  1   295     -3.46838    0.23553
  1   296     -3.41526    0.22634
  1   297     -3.28315    0.17963



Forces in eV/Ang:
  0 Cu    0.00945    0.00603    0.04457
  1 Cu   -0.00131   -0.00891    0.04759
  2 Cu   -0.01020    0.00468    0.04130
  3 Cu   -0.00378   -0.00503    0.04462
  4 Cu    0.04969   -0.00335   -0.05032
  5 Cu    0.00483    0.01322   -0.06411
  6 Cu    0.01128    0.03798    0.00203
  7 Cu    0.00153    0.00664   -0.04553
  8 Cu    0.00048   -0.00412   -0.00492
  9 Cu    0.00190   -0.00019   -0.00719
 10 Cu    0.00153   -0.00478   -0.00688
 11 Cu    0.00150   -0.00027    0.00077
 12 Cu    0.00538   -0.00405    0.00329
 13 Cu    0.00856   -0.01655   -0.02377
 14 Cu    0.00750   -0.00556   -0.00225
 15 Cu   -0.00052   -0.01181   -0.01572
 16 Cu    0.00006    0.01371    0.03187
 17 Cu   -0.00560    0.00534    0.03846
 18 Cu    0.00020    0.00499    0.05201
 19 Cu    0.01080    0.00393    0.03993
 20 Cu    0.00932   -0.00778   -0.04120
 21 Cu   -0.00670    0.00660   -0.00969
 22 Cu    0.01381    0.01272   -0.00092
 23 Cu    0.00096    0.00004    0.00238
 24 Cu    0.00150   -0.00437   -0.00093
 25 Cu    0.00184   -0.00124    0.00085
 26 Cu    0.00038   -0.00525   -0.00256
 27 Cu    0.00550   -0.00748    0.00308
 28 Cu    0.00458   -0.01173   -0.00205
 29 Cu    0.00208   -0.00936    0.00464
 30 Cu    0.00198   -0.00669    0.04691
 31 Cu    0.00647   -0.00879    0.03555
 32 Cu    0.02875    0.01443    0.01216
 33 Cu   -0.01103   -0.01073   -0.07025
 34 Cu    0.00366   -0.00469   -0.00751
 35 Cu    0.00539   -0.00017    0.00110
 36 Cu    0.00393   -0.00363    0.00221
 37 Cu   -0.00087   -0.00650   -0.00393
 38 Cu   -0.00036    0.00593    0.05361
 39 Cu   -0.00493   -0.00517    0.04498
 40 Cu    0.00184   -0.01223   -0.01701
 41 Cu    0.01898   -0.03254   -0.00083
 42 Cu    0.02302    0.05219   -0.04793
 43 Cu    0.00356   -0.00178    0.00372
 44 Cu    0.00097   -0.00266    0.00022
 45 Cu    0.00295   -0.01016   -0.00271
 46 Cu    0.00351   -0.00309    0.00531
 47 Cu    0.00055   -0.00820   -0.00339
 48 H     0.00645   -0.00858   -0.00041
 49 H     0.00616    0.00090    0.01249
 50 H     0.00305   -0.01099    0.01984
 51 H     0.00241    0.03074    0.04437
 52 H    -0.20552   -0.01738   -0.04731
 53 H    -0.00744    0.00004   -0.00117
 54 H    -0.01040    0.00685    0.00355
 55 H     0.00273   -0.00985    0.01550
 56 H    -0.00274    0.03289    0.04169
 57 H    -0.00037    0.00390    0.00425
 58 H     0.00164    0.00707   -0.00293
 59 H    -0.00511   -0.00091   -0.00048
 60 H    -0.00416   -0.00862   -0.00143
 61 H    -0.00310   -0.00577    0.00543
 62 H    -0.00176   -0.00121    0.00303
 63 H    -0.01056    0.00135    0.03026
 64 H     0.00741    0.00899   -0.00038
 65 O     0.00850    0.00177    0.00361
 66 O     0.00406    0.03269    0.04948
 67 O    -0.00232    0.00053    0.00093
 68 O     0.00650   -0.01461    0.01822
 69 O     0.00391    0.00647    0.00179
 70 O    -0.00419   -0.00620   -0.00138
 71 O    -0.02186    0.01116    0.00893
 72 O     0.00359    0.00989    0.01337

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189806    1.496860   14.201516    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468970    3.716430   14.175141    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747664    1.492915   14.194531    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032051    3.716083   14.207384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361994    4.465641   16.279644    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057851    2.227137   16.308499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786425    4.469105   16.362036    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479185    2.235591   16.321711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748384    5.926888   14.219015    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036101    8.165762   14.185407    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316900    5.938097   14.194612    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598126    8.165302   14.187421    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625231    6.688566   16.285215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327972    8.910100   16.288301    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050750    6.692032   16.280398    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311338    1.492273   14.194982    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618177    3.713496   14.196673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.217871    4.449671   16.308171    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602768    2.228229   16.275478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181534    5.933466   14.203962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461965    8.166062   14.181509    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757534    8.907912   16.261010    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470214    6.707727   16.281199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187358    8.919981   16.263511    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298838    1.227445   20.061974    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107751    2.080539   19.083432    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843376    2.112110   20.870904    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921689    4.269844   19.784047    ( 0.0000,  0.0000,  0.0000)
  52 H      2.956887    3.440992   17.362695    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660341    3.570755   20.086390    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859287    4.726180   19.051730    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495674    1.306350   20.746853    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244996    3.430199   20.082082    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434585    5.898239   20.829003    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709401    6.619900   20.955755    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806258    8.687183   20.049674    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005859    8.763175   19.026493    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596778    7.834834   20.447189    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974952    8.467677   18.982909    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687340    5.581783   20.352071    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590488    7.160897   20.572952    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484349    2.109189   19.997170    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894161    4.232218   19.551329    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099174    8.680755   19.940407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864350    2.189269   21.036847    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010114    6.771777   21.068914    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825140    8.699093   19.994725    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119272    4.470676   19.970186    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125876    6.358235   20.824487    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:56:25  -6.01   +inf  -266.266739    2             
iter:   2  23:57:30  -7.19  -4.48  -266.266749    2             
iter:   3  23:58:35  -7.86  -4.52  -266.266739    2             

Converged after 3 iterations.

Dipole moment: (30.275538, 27.441179, -1.051655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.502775
Potential:     +456.413683
External:        +0.000000
XC:            -124.804051
Entropy (-ST):   -0.541828
Local:          +10.897319
--------------------------
Free energy:   -266.537653
Extrapolated:  -266.266739

Fermi level: -3.18990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46104    0.23442
  0   295     -3.35424    0.20950
  0   296     -3.32466    0.19843
  0   297     -3.21124    0.13829

  1   294     -3.58772    0.24541
  1   295     -3.46884    0.23553
  1   296     -3.41572    0.22634
  1   297     -3.28349    0.17957



Forces in eV/Ang:
  0 Cu    0.00938    0.00565    0.04435
  1 Cu   -0.00131   -0.00878    0.04766
  2 Cu   -0.01012    0.00430    0.04137
  3 Cu   -0.00377   -0.00492    0.04454
  4 Cu    0.05000   -0.00354   -0.05130
  5 Cu    0.00421    0.01347   -0.06542
  6 Cu    0.01173    0.03782    0.00222
  7 Cu    0.00227    0.00693   -0.04641
  8 Cu   -0.00105   -0.00304   -0.00297
  9 Cu    0.00051   -0.00292   -0.00819
 10 Cu    0.00187   -0.00370   -0.00532
 11 Cu    0.00349   -0.00279    0.00079
 12 Cu    0.00648   -0.00748    0.00056
 13 Cu    0.00950   -0.01733   -0.02510
 14 Cu    0.00908   -0.00952   -0.00489
 15 Cu   -0.00005   -0.01291   -0.01595
 16 Cu    0.00006    0.01401    0.03217
 17 Cu   -0.00562    0.00523    0.03865
 18 Cu    0.00019    0.00526    0.05192
 19 Cu    0.01085    0.00380    0.03974
 20 Cu    0.00975   -0.00758   -0.04297
 21 Cu   -0.00596    0.00619   -0.01163
 22 Cu    0.01347    0.01233   -0.00221
 23 Cu    0.00183   -0.00096    0.00014
 24 Cu    0.00341   -0.00170   -0.00143
 25 Cu    0.00334   -0.00248   -0.00018
 26 Cu    0.00011   -0.00289   -0.00232
 27 Cu    0.00425   -0.00656    0.00127
 28 Cu    0.00526   -0.00864   -0.00335
 29 Cu    0.00482   -0.00781    0.00291
 30 Cu    0.00197   -0.00708    0.04691
 31 Cu    0.00646   -0.00868    0.03561
 32 Cu    0.02855    0.01489    0.01214
 33 Cu   -0.01191   -0.01096   -0.07076
 34 Cu    0.00499   -0.00387   -0.00608
 35 Cu    0.00498   -0.00270    0.00171
 36 Cu    0.00171   -0.00720   -0.00018
 37 Cu   -0.00180   -0.00728   -0.00600
 38 Cu   -0.00036    0.00629    0.05364
 39 Cu   -0.00495   -0.00520    0.04471
 40 Cu    0.00120   -0.01186   -0.01906
 41 Cu    0.01906   -0.03233   -0.00316
 42 Cu    0.02258    0.05185   -0.05050
 43 Cu    0.00125   -0.00295    0.00252
 44 Cu   -0.00012   -0.00014   -0.00081
 45 Cu    0.00346   -0.00538   -0.00297
 46 Cu    0.00216   -0.00106    0.00334
 47 Cu   -0.00030   -0.00443   -0.00481
 48 H     0.00863   -0.01172    0.00043
 49 H     0.01324    0.00221    0.02645
 50 H     0.00301   -0.01206    0.02060
 51 H     0.00270    0.03047    0.04678
 52 H    -0.20153   -0.01966   -0.04676
 53 H    -0.00827    0.00144   -0.00074
 54 H    -0.01174    0.00760    0.00230
 55 H     0.00200   -0.01389    0.01554
 56 H    -0.00259    0.03054    0.04494
 57 H    -0.00181    0.00674    0.00528
 58 H     0.00038    0.00748   -0.00193
 59 H    -0.00327   -0.00103   -0.00047
 60 H    -0.00422   -0.00919   -0.00268
 61 H    -0.00388   -0.00651    0.00628
 62 H    -0.00205   -0.00072    0.00301
 63 H    -0.01038    0.00263    0.03294
 64 H     0.00680    0.00985    0.00007
 65 O     0.00139    0.00850   -0.01659
 66 O     0.00148    0.03772    0.06155
 67 O    -0.00308    0.00168   -0.00322
 68 O     0.01054   -0.01437    0.02223
 69 O     0.00625    0.00715   -0.00079
 70 O    -0.00591   -0.00766    0.00085
 71 O    -0.02140    0.01068    0.00873
 72 O     0.00279    0.00650    0.01547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189708    1.496849   14.201452    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468895    3.716429   14.175211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747654    1.492849   14.194434    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032033    3.716086   14.207484    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361872    4.465665   16.279921    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057498    2.227154   16.308792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.786226    4.468890   16.362276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479011    2.235453   16.321581    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748329    5.926879   14.219213    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036067    8.165727   14.185436    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316866    5.938139   14.194693    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598023    8.165331   14.187360    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625156    6.688580   16.285352    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327903    8.910082   16.288259    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050631    6.691897   16.280662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311234    1.492298   14.195032    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.618068    3.713518   14.196701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.217295    4.449848   16.307847    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602654    2.228212   16.275367    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181526    5.933557   14.203966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461886    8.166107   14.181559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757464    8.907714   16.260995    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470096    6.707609   16.281476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187165    8.919910   16.263473    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298704    1.227372   20.062045    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108453    2.080747   19.083111    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843370    2.111880   20.871114    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921535    4.269951   19.784860    ( 0.0000,  0.0000,  0.0000)
  52 H      2.958649    3.439180   17.363099    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660047    3.570649   20.086256    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859240    4.726325   19.051776    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495708    1.306019   20.747373    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244864    3.430533   20.083490    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434568    5.898226   20.829080    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709570    6.620018   20.955572    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806103    8.687289   20.049646    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005667    8.762718   19.026375    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596747    7.834807   20.447303    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974938    8.467902   18.982991    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686809    5.581813   20.352798    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590544    7.161050   20.572724    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484387    2.109286   19.997104    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894036    4.232200   19.552358    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099056    8.680939   19.940486    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864476    2.188762   21.037575    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010219    6.771875   21.069020    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824996    8.698901   19.994628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118522    4.470960   19.970465    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125540    6.358325   20.824973    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:27  -5.53   +inf  -266.267570    3             
iter:   2  00:06:33  -5.55  -3.75  -266.267142    2             
iter:   3  00:07:38  -6.44  -3.84  -266.266621    2             
iter:   4  00:08:44  -6.68  -4.49  -266.266569    2             
iter:   5  00:09:49  -7.61  -4.65  -266.266555    2             

Converged after 5 iterations.

Dipole moment: (30.277391, 27.458650, -1.051809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.602885
Potential:     +456.501250
External:        +0.000000
XC:            -124.793638
Entropy (-ST):   -0.541826
Local:          +10.899632
--------------------------
Free energy:   -266.537468
Extrapolated:  -266.266555

Fermi level: -3.19021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46131    0.23442
  0   295     -3.35458    0.20951
  0   296     -3.32500    0.19845
  0   297     -3.21162    0.13833

  1   294     -3.58800    0.24540
  1   295     -3.46915    0.23552
  1   296     -3.41601    0.22633
  1   297     -3.28367    0.17950



Forces in eV/Ang:
  0 Cu    0.00940    0.00623    0.04414
  1 Cu   -0.00130   -0.00876    0.04743
  2 Cu   -0.01010    0.00482    0.04107
  3 Cu   -0.00378   -0.00490    0.04447
  4 Cu    0.04963   -0.00289   -0.05078
  5 Cu    0.00441    0.01339   -0.06555
  6 Cu    0.01132    0.03817    0.00173
  7 Cu    0.00182    0.00692   -0.04674
  8 Cu    0.00085   -0.00339   -0.00459
  9 Cu    0.00186   -0.00063   -0.00813
 10 Cu    0.00143   -0.00405   -0.00663
 11 Cu    0.00198   -0.00055   -0.00016
 12 Cu    0.00479   -0.00542   -0.00137
 13 Cu    0.01072   -0.01759   -0.02775
 14 Cu    0.00298   -0.00616   -0.00443
 15 Cu   -0.00305   -0.00947   -0.01746
 16 Cu    0.00010    0.01352    0.03190
 17 Cu   -0.00563    0.00509    0.03847
 18 Cu    0.00018    0.00473    0.05184
 19 Cu    0.01092    0.00372    0.03972
 20 Cu    0.00936   -0.00820   -0.04229
 21 Cu   -0.00660    0.00627   -0.00978
 22 Cu    0.01359    0.01243   -0.00136
 23 Cu    0.00150   -0.00091    0.00086
 24 Cu    0.00173   -0.00413   -0.00145
 25 Cu    0.00165   -0.00224    0.00000
 26 Cu    0.00063   -0.00544   -0.00276
 27 Cu    0.00436   -0.00650   -0.00020
 28 Cu    0.00394   -0.01066   -0.00442
 29 Cu    0.00291   -0.00877    0.00048
 30 Cu    0.00194   -0.00655    0.04648
 31 Cu    0.00646   -0.00856    0.03535
 32 Cu    0.02865    0.01500    0.01127
 33 Cu   -0.01128   -0.01041   -0.07118
 34 Cu    0.00314   -0.00381   -0.00732
 35 Cu    0.00464   -0.00074   -0.00044
 36 Cu    0.00747   -0.00664    0.00174
 37 Cu   -0.00139   -0.00639   -0.00534
 38 Cu   -0.00040    0.00576    0.05354
 39 Cu   -0.00501   -0.00529    0.04476
 40 Cu    0.00176   -0.01218   -0.01804
 41 Cu    0.01873   -0.03289   -0.00122
 42 Cu    0.02305    0.05176   -0.04874
 43 Cu    0.00287   -0.00198    0.00202
 44 Cu    0.00088   -0.00268   -0.00074
 45 Cu    0.00288   -0.00873   -0.00578
 46 Cu    0.00326   -0.00354    0.00187
 47 Cu    0.00105   -0.00699   -0.00590
 48 H     0.00898   -0.01088   -0.00030
 49 H     0.01127    0.00283    0.02778
 50 H     0.00522   -0.01221    0.01898
 51 H     0.00250    0.02991    0.04527
 52 H    -0.19980   -0.01770   -0.04669
 53 H    -0.00722    0.00449   -0.00066
 54 H    -0.01163    0.00727    0.00227
 55 H     0.00184   -0.01503    0.01320
 56 H    -0.00252    0.02688    0.04271
 57 H    -0.00183    0.00801    0.00506
 58 H    -0.00165    0.00737   -0.00079
 59 H    -0.00373   -0.00173   -0.00032
 60 H    -0.00397   -0.00802   -0.00326
 61 H    -0.00280   -0.00502    0.00469
 62 H    -0.00221   -0.00130    0.00304
 63 H    -0.00870    0.00279    0.03140
 64 H     0.00623    0.00941    0.00106
 65 O    -0.01411    0.01119   -0.03487
 66 O    -0.00186    0.03509    0.04497
 67 O    -0.00281   -0.00110   -0.00139
 68 O     0.01009   -0.00626    0.01407
 69 O     0.00952    0.00208   -0.00166
 70 O    -0.00677   -0.00407    0.00254
 71 O    -0.01575    0.00261    0.00828
 72 O     0.00915    0.00733    0.00782

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189604    1.496837   14.201365    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468806    3.716435   14.175275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747635    1.492771   14.194312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032009    3.716098   14.207587    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361705    4.465688   16.280223    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057089    2.227164   16.309109    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.785935    4.468643   16.362525    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478773    2.235312   16.321401    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748262    5.926864   14.219442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036019    8.165674   14.185467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316818    5.938181   14.194792    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597905    8.165346   14.187282    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.625053    6.688603   16.285493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327804    8.910054   16.288190    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050484    6.691731   16.280949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311094    1.492330   14.195083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617929    3.713553   14.196712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.216633    4.450051   16.307449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602503    2.228195   16.275225    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181516    5.933670   14.203959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461791    8.166148   14.181611    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757371    8.907470   16.260949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469952    6.707455   16.281780    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186942    8.919815   16.263406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298599    1.227218   20.062143    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109417    2.081028   19.082959    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843378    2.111571   20.871396    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921354    4.270082   19.785884    ( 0.0000,  0.0000,  0.0000)
  52 H      2.960869    3.436908   17.363582    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659683    3.570587   20.086097    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859152    4.726520   19.051814    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495741    1.305534   20.748018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244682    3.430901   20.085232    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434524    5.898265   20.829191    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709718    6.620165   20.955375    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805925    8.687402   20.049616    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005431    8.762154   19.026204    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596713    7.834789   20.447436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974913    8.468182   18.983109    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686153    5.581850   20.353717    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590588    7.161253   20.572455    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484225    2.109522   19.996639    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893847    4.232217   19.553586    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098913    8.681152   19.940565    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864682    2.188196   21.038441    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010402    6.771955   21.069098    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824793    8.698671   19.994547    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117678    4.471230   19.970799    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125181    6.358422   20.825513    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:31  -5.29   +inf  -266.268522    3             
iter:   2  00:15:36  -5.16  -3.56  -266.267681    2             
iter:   3  00:16:42  -6.09  -3.65  -266.266370    2             
iter:   4  00:17:47  -6.76  -4.43  -266.266342    3             
iter:   5  00:18:52  -7.34  -4.62  -266.266316    2             
iter:   6  00:19:58  -7.48  -4.60  -266.266307    2             

Converged after 6 iterations.

Dipole moment: (30.276085, 27.480962, -1.051965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.601249
Potential:     +456.500236
External:        +0.000000
XC:            -124.795378
Entropy (-ST):   -0.541858
Local:          +10.901012
--------------------------
Free energy:   -266.537236
Extrapolated:  -266.266307

Fermi level: -3.19035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46150    0.23443
  0   295     -3.35476    0.20952
  0   296     -3.32512    0.19844
  0   297     -3.21185    0.13839

  1   294     -3.58807    0.24540
  1   295     -3.46932    0.23553
  1   296     -3.41613    0.22633
  1   297     -3.28362    0.17941



Forces in eV/Ang:
  0 Cu    0.00956    0.00547    0.04380
  1 Cu   -0.00130   -0.00890    0.04722
  2 Cu   -0.01003    0.00416    0.04032
  3 Cu   -0.00360   -0.00508    0.04392
  4 Cu    0.04994   -0.00216   -0.04970
  5 Cu    0.00481    0.01281   -0.06552
  6 Cu    0.01062    0.03825    0.00238
  7 Cu    0.00191    0.00632   -0.04648
  8 Cu    0.00114   -0.00304   -0.00203
  9 Cu    0.00277   -0.00091   -0.00490
 10 Cu    0.00175   -0.00369   -0.00427
 11 Cu    0.00112   -0.00094    0.00088
 12 Cu    0.00372   -0.00685   -0.00400
 13 Cu    0.01131   -0.01933   -0.03082
 14 Cu   -0.00312   -0.00645   -0.00424
 15 Cu   -0.00660   -0.00816   -0.01859
 16 Cu   -0.00026    0.01421    0.03162
 17 Cu   -0.00586    0.00536    0.03777
 18 Cu    0.00041    0.00557    0.05176
 19 Cu    0.01083    0.00385    0.03951
 20 Cu    0.00833   -0.00849   -0.04247
 21 Cu   -0.00729    0.00688   -0.00875
 22 Cu    0.01309    0.01285   -0.00126
 23 Cu    0.00167   -0.00141    0.00154
 24 Cu    0.00103   -0.00384   -0.00025
 25 Cu   -0.00001   -0.00236    0.00043
 26 Cu    0.00021   -0.00470   -0.00135
 27 Cu    0.00423   -0.00512   -0.00116
 28 Cu    0.00286   -0.00927   -0.00575
 29 Cu    0.00162   -0.00789   -0.00142
 30 Cu    0.00170   -0.00728    0.04593
 31 Cu    0.00628   -0.00874    0.03484
 32 Cu    0.02798    0.01477    0.01137
 33 Cu   -0.01108   -0.01010   -0.07068
 34 Cu    0.00209   -0.00363   -0.00494
 35 Cu    0.00390   -0.00192    0.00037
 36 Cu    0.01232   -0.00974    0.00322
 37 Cu   -0.00000   -0.00685   -0.00711
 38 Cu   -0.00025    0.00648    0.05303
 39 Cu   -0.00470   -0.00511    0.04436
 40 Cu    0.00227   -0.01232   -0.01854
 41 Cu    0.01903   -0.03355   -0.00068
 42 Cu    0.02415    0.05225   -0.04813
 43 Cu    0.00394   -0.00195    0.00230
 44 Cu    0.00186   -0.00283    0.00052
 45 Cu    0.00260   -0.00769   -0.00656
 46 Cu    0.00388   -0.00482    0.00125
 47 Cu    0.00173   -0.00517   -0.00632
 48 H     0.00428   -0.00103   -0.00155
 49 H    -0.00350    0.00162   -0.00067
 50 H     0.00933   -0.01252    0.01666
 51 H    -0.00021    0.02925    0.04343
 52 H    -0.19775   -0.01574   -0.04694
 53 H    -0.00702    0.00527   -0.00013
 54 H    -0.01063    0.00619    0.00437
 55 H     0.00321   -0.01166    0.01159
 56 H    -0.00265    0.02351    0.03869
 57 H     0.00010    0.00536    0.00368
 58 H    -0.00124    0.00768    0.00091
 59 H    -0.00464   -0.00236   -0.00009
 60 H    -0.00401   -0.00639   -0.00066
 61 H    -0.00228   -0.00443    0.00370
 62 H    -0.00277   -0.00255    0.00017
 63 H    -0.00629    0.00312    0.02921
 64 H     0.00726    0.00683    0.00319
 65 O     0.00072   -0.00329   -0.00271
 66 O    -0.00346    0.02840    0.02789
 67 O    -0.00347   -0.00341    0.00453
 68 O     0.00075   -0.00286    0.00313
 69 O     0.00520    0.00346   -0.00108
 70 O    -0.00399    0.00114   -0.00020
 71 O    -0.00903   -0.00318    0.00285
 72 O     0.01478    0.01319    0.00045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189493    1.496828   14.201283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468710    3.716445   14.175367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747611    1.492680   14.194186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031965    3.716114   14.207703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361466    4.465691   16.280519    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056621    2.227140   16.309405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.785450    4.468349   16.362776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478409    2.235181   16.321136    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748182    5.926837   14.219713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035943    8.165603   14.185514    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316731    5.938220   14.194919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597764    8.165351   14.187200    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624912    6.688655   16.285625    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327654    8.910030   16.288070    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050287    6.691534   16.281238    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310895    1.492374   14.195164    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617746    3.713585   14.196711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.215929    4.450242   16.306976    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602322    2.228169   16.275019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181518    5.933810   14.203943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461689    8.166181   14.181684    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757248    8.907178   16.260853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469788    6.707238   16.282110    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186694    8.919714   16.263294    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298477    1.227088   20.062258    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110512    2.081383   19.082656    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843463    2.111154   20.871749    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921107    4.270239   19.787145    ( 0.0000,  0.0000,  0.0000)
  52 H      2.963644    3.434084   17.364138    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659233    3.570588   20.085914    ( 0.0000,  0.0000,  0.0000)
  54 H      0.859020    4.726764   19.051870    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495794    1.304899   20.748807    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244433    3.431273   20.087333    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434469    5.898337   20.829328    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709844    6.620351   20.955182    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805704    8.687511   20.049588    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005141    8.761475   19.026005    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596683    7.834789   20.447582    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974866    8.468512   18.983236    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685374    5.581901   20.354851    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590631    7.161486   20.572162    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484012    2.109742   19.996094    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893557    4.232184   19.554821    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098729    8.681371   19.940722    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864868    2.187602   21.039337    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010624    6.772029   21.069149    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824552    8.698462   19.994451    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116804    4.471410   19.971133    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124866    6.358601   20.826027    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:34  -5.34   +inf  -266.266861    3             
iter:   2  00:24:40  -5.69  -3.76  -266.266461    2             
iter:   3  00:25:45  -6.48  -3.90  -266.266082    2             
iter:   4  00:26:50  -6.38  -4.26  -266.265960    2             
iter:   5  00:27:56  -7.15  -4.54  -266.265953    2             
iter:   6  00:29:01  -7.50  -4.53  -266.265957    2             

Converged after 6 iterations.

Dipole moment: (30.275233, 27.505400, -1.052343) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.509372
Potential:     +456.420036
External:        +0.000000
XC:            -124.804709
Entropy (-ST):   -0.541880
Local:          +10.899028
--------------------------
Free energy:   -266.536897
Extrapolated:  -266.265957

Fermi level: -3.19018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46122    0.23441
  0   295     -3.35461    0.20953
  0   296     -3.32503    0.19847
  0   297     -3.21176    0.13844

  1   294     -3.58785    0.24540
  1   295     -3.46912    0.23552
  1   296     -3.41592    0.22632
  1   297     -3.28329    0.17932



Forces in eV/Ang:
  0 Cu    0.00952    0.00549    0.04508
  1 Cu   -0.00126   -0.00865    0.04864
  2 Cu   -0.01002    0.00419    0.04153
  3 Cu   -0.00365   -0.00489    0.04517
  4 Cu    0.04996   -0.00141   -0.04852
  5 Cu    0.00469    0.01272   -0.06510
  6 Cu    0.01041    0.03860    0.00325
  7 Cu    0.00214    0.00615   -0.04598
  8 Cu    0.00130   -0.00258   -0.00213
  9 Cu    0.00268   -0.00004   -0.00498
 10 Cu    0.00144   -0.00318   -0.00464
 11 Cu    0.00063   -0.00029   -0.00028
 12 Cu    0.00372   -0.00666   -0.00712
 13 Cu    0.01087   -0.01845   -0.03308
 14 Cu   -0.00439   -0.00533   -0.00676
 15 Cu   -0.00678   -0.00674   -0.01978
 16 Cu   -0.00031    0.01421    0.03335
 17 Cu   -0.00591    0.00517    0.03934
 18 Cu    0.00046    0.00559    0.05347
 19 Cu    0.01085    0.00359    0.04119
 20 Cu    0.00801   -0.00908   -0.04155
 21 Cu   -0.00754    0.00692   -0.00700
 22 Cu    0.01286    0.01291   -0.00004
 23 Cu    0.00156   -0.00203    0.00065
 24 Cu    0.00097   -0.00444   -0.00101
 25 Cu   -0.00008   -0.00283   -0.00036
 26 Cu    0.00048   -0.00513   -0.00165
 27 Cu    0.00459   -0.00571   -0.00343
 28 Cu    0.00283   -0.00973   -0.00784
 29 Cu    0.00112   -0.00818   -0.00430
 30 Cu    0.00173   -0.00726    0.04718
 31 Cu    0.00630   -0.00853    0.03608
 32 Cu    0.02769    0.01494    0.01212
 33 Cu   -0.01111   -0.00955   -0.06993
 34 Cu    0.00225   -0.00366   -0.00593
 35 Cu    0.00436   -0.00149   -0.00042
 36 Cu    0.01349   -0.00958    0.00146
 37 Cu    0.00057   -0.00611   -0.00893
 38 Cu   -0.00026    0.00645    0.05446
 39 Cu   -0.00467   -0.00530    0.04592
 40 Cu    0.00235   -0.01259   -0.01784
 41 Cu    0.01903   -0.03426    0.00073
 42 Cu    0.02454    0.05218   -0.04684
 43 Cu    0.00402   -0.00278    0.00213
 44 Cu    0.00211   -0.00374   -0.00018
 45 Cu    0.00212   -0.00772   -0.00861
 46 Cu    0.00382   -0.00582   -0.00135
 47 Cu    0.00237   -0.00535   -0.00810
 48 H    -0.00120    0.00849   -0.00336
 49 H    -0.01553    0.00099   -0.03039
 50 H     0.00984   -0.01296    0.01588
 51 H    -0.00135    0.02919    0.04417
 52 H    -0.19220   -0.01665   -0.04606
 53 H    -0.00982    0.00264    0.00065
 54 H    -0.01011    0.00528    0.00795
 55 H     0.00560   -0.00705    0.01285
 56 H    -0.00444    0.02566    0.03572
 57 H     0.00311    0.00006    0.00199
 58 H     0.00156    0.00824    0.00247
 59 H    -0.00548   -0.00273    0.00020
 60 H    -0.00469   -0.00660    0.00200
 61 H    -0.00239   -0.00479    0.00368
 62 H    -0.00328   -0.00246   -0.00013
 63 H    -0.00555    0.00287    0.02959
 64 H     0.00784    0.00548    0.00471
 65 O     0.01996   -0.01320    0.02698
 66 O    -0.00293    0.02838    0.03380
 67 O    -0.00357   -0.00139    0.00527
 68 O    -0.00217   -0.00714    0.00173
 69 O    -0.00286    0.00835   -0.00077
 70 O    -0.00224    0.00116   -0.00292
 71 O    -0.00585    0.00097   -0.00288
 72 O     0.01464    0.01429   -0.00077

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189378    1.496827   14.201204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468604    3.716475   14.175486    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747574    1.492581   14.194049    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031892    3.716143   14.207810    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.361147    4.465671   16.280758    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056082    2.227084   16.309628    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.784721    4.468017   16.362970    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477896    2.235085   16.320748    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.748087    5.926790   14.220016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035834    8.165501   14.185568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316598    5.938247   14.195067    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597600    8.165334   14.187107    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624734    6.688728   16.285711    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327444    8.910000   16.287854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050022    6.691298   16.281483    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310632    1.492428   14.195260    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617518    3.713621   14.196684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.215199    4.450419   16.306388    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602116    2.228141   16.274709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181535    5.933968   14.203913    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461584    8.166191   14.181768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757081    8.906829   16.260668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469598    6.706930   16.282427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186425    8.919602   16.263101    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298259    1.227136   20.062363    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111567    2.081814   19.081724    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843648    2.110602   20.872191    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920774    4.270432   19.788683    ( 0.0000,  0.0000,  0.0000)
  52 H      2.967092    3.430605   17.364762    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658644    3.570625   20.085714    ( 0.0000,  0.0000,  0.0000)
  54 H      0.858835    4.727056   19.052005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495910    1.304154   20.749798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244077    3.431684   20.089791    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434448    5.898365   20.829474    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709984    6.620587   20.955019    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805418    8.687605   20.049569    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004778    8.760663   19.025820    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596651    7.834802   20.447744    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974782    8.468902   18.983369    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684458    5.581962   20.356242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590678    7.161729   20.571866    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484042    2.109789   19.995921    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893157    4.232087   19.556127    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098495    8.681624   19.940982    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864986    2.186910   21.040247    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010764    6.772172   21.069172    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824291    8.698273   19.994302    ( 0.0000,  0.0000,  0.0000)
  71 O      1.115946    4.471547   19.971374    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124597    6.358893   20.826492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:43  -5.30   +inf  -266.265881    3             
iter:   2  00:35:49  -6.68  -4.07  -266.265739    2             
iter:   3  00:36:54  -6.71  -4.16  -266.265676    2             
iter:   4  00:37:59  -5.99  -4.16  -266.265557    3             
iter:   5  00:39:05  -6.95  -4.38  -266.265544    2             
iter:   6  00:40:10  -6.85  -4.56  -266.265559    2             
iter:   7  00:41:16  -7.78  -4.77  -266.265563    2             

Converged after 7 iterations.

Dipole moment: (30.284025, 27.533327, -1.053147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.790798
Potential:     +456.671837
External:        +0.000000
XC:            -124.772997
Entropy (-ST):   -0.541848
Local:          +10.897319
--------------------------
Free energy:   -266.536487
Extrapolated:  -266.265563

Fermi level: -3.19122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46230    0.23441
  0   295     -3.35558    0.20950
  0   296     -3.32595    0.19842
  0   297     -3.21273    0.13839

  1   294     -3.58890    0.24540
  1   295     -3.47022    0.23553
  1   296     -3.41688    0.22630
  1   297     -3.28413    0.17922



Forces in eV/Ang:
  0 Cu    0.00916    0.00615    0.04427
  1 Cu   -0.00117   -0.00861    0.04758
  2 Cu   -0.00999    0.00484    0.04062
  3 Cu   -0.00398   -0.00483    0.04418
  4 Cu    0.04935   -0.00159   -0.04879
  5 Cu    0.00401    0.01301   -0.06575
  6 Cu    0.01098    0.03807    0.00275
  7 Cu    0.00253    0.00631   -0.04687
  8 Cu    0.00099   -0.00324   -0.00362
  9 Cu    0.00183   -0.00038   -0.00726
 10 Cu    0.00108   -0.00339   -0.00519
 11 Cu    0.00163   -0.00035   -0.00035
 12 Cu    0.00269   -0.00629   -0.00220
 13 Cu    0.01377   -0.01921   -0.02758
 14 Cu   -0.00518   -0.00405   -0.00129
 15 Cu   -0.00964   -0.00888   -0.01668
 16 Cu    0.00002    0.01356    0.03190
 17 Cu   -0.00560    0.00507    0.03838
 18 Cu    0.00018    0.00486    0.05210
 19 Cu    0.01098    0.00352    0.04010
 20 Cu    0.00840   -0.00893   -0.04137
 21 Cu   -0.00740    0.00683   -0.00681
 22 Cu    0.01321    0.01275    0.00053
 23 Cu    0.00179   -0.00160   -0.00001
 24 Cu    0.00143   -0.00479   -0.00111
 25 Cu    0.00103   -0.00285    0.00036
 26 Cu    0.00084   -0.00597   -0.00130
 27 Cu    0.00278   -0.00508    0.00082
 28 Cu    0.00287   -0.00992   -0.00117
 29 Cu    0.00293   -0.00824    0.00027
 30 Cu    0.00207   -0.00655    0.04624
 31 Cu    0.00654   -0.00846    0.03501
 32 Cu    0.02770    0.01554    0.01206
 33 Cu   -0.01139   -0.00967   -0.07016
 34 Cu    0.00237   -0.00361   -0.00643
 35 Cu    0.00351   -0.00091   -0.00170
 36 Cu    0.01217   -0.00925    0.00680
 37 Cu   -0.00177   -0.00642   -0.00101
 38 Cu   -0.00030    0.00578    0.05334
 39 Cu   -0.00511   -0.00534    0.04471
 40 Cu    0.00217   -0.01228   -0.01756
 41 Cu    0.01854   -0.03412    0.00125
 42 Cu    0.02387    0.05182   -0.04663
 43 Cu    0.00214   -0.00182    0.00145
 44 Cu    0.00116   -0.00423   -0.00046
 45 Cu    0.00180   -0.00780   -0.00340
 46 Cu    0.00264   -0.00439    0.00278
 47 Cu    0.00182   -0.00640   -0.00223
 48 H     0.00110    0.00620   -0.00340
 49 H    -0.01323   -0.00019   -0.01709
 50 H     0.00389   -0.01161    0.01434
 51 H    -0.00132    0.02844    0.04072
 52 H    -0.18810   -0.01506   -0.04386
 53 H    -0.01088   -0.00026    0.00186
 54 H    -0.01025    0.00518    0.00654
 55 H     0.00597   -0.00386    0.00986
 56 H    -0.00576    0.02750    0.02589
 57 H     0.00318   -0.00003    0.00135
 58 H     0.00168    0.00804    0.00388
 59 H    -0.00458   -0.00314    0.00053
 60 H    -0.00387   -0.00439    0.00177
 61 H    -0.00254   -0.00486    0.00312
 62 H    -0.00323   -0.00249    0.00340
 63 H    -0.00206    0.00321    0.02671
 64 H     0.00689    0.00623    0.00611
 65 O     0.01021   -0.01312    0.02224
 66 O    -0.00030    0.01493    0.02343
 67 O    -0.00064   -0.00665    0.00151
 68 O     0.00193   -0.00521   -0.01111
 69 O    -0.00699    0.00779    0.00049
 70 O    -0.00150    0.00485   -0.00217
 71 O     0.00194    0.00147   -0.00419
 72 O     0.01869    0.01477   -0.00756

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189251    1.496823   14.201096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468468    3.716520   14.175579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747517    1.492465   14.193881    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031805    3.716189   14.207895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.360710    4.465622   16.281016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055522    2.226961   16.309841    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.783674    4.467659   16.363173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477137    2.234986   16.320252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747978    5.926726   14.220337    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035695    8.165352   14.185627    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316428    5.938255   14.195255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597416    8.165268   14.187005    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624476    6.688836   16.285822    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327163    8.909953   16.287647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049710    6.691004   16.281759    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310293    1.492493   14.195361    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617221    3.713670   14.196599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214419    4.450579   16.305765    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601834    2.228102   16.274422    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181535    5.934164   14.203855    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461456    8.166162   14.181860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756855    8.906406   16.260468    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469357    6.706536   16.282807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186123    8.919453   16.262917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297977    1.227364   20.062451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112599    2.082318   19.080269    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843849    2.109897   20.872740    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920340    4.270674   19.790493    ( 0.0000,  0.0000,  0.0000)
  52 H      2.971322    3.426333   17.365457    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657863    3.570649   20.085518    ( 0.0000,  0.0000,  0.0000)
  54 H      0.858567    4.727412   19.052218    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496122    1.303333   20.751003    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243559    3.432194   20.092483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434472    5.898334   20.829620    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710142    6.620883   20.954922    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805067    8.687661   20.049570    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004341    8.759728   19.025658    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596611    7.834830   20.447918    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974648    8.469359   18.983582    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683441    5.582042   20.357905    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590713    7.162000   20.571592    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484201    2.109614   19.996139    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892673    4.231634   19.557282    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098255    8.681810   19.941300    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865100    2.186137   21.040913    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010713    6.772392   21.069187    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824019    8.698181   19.994107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.115267    4.471645   19.971471    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124466    6.359336   20.826760    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:53  -5.23   +inf  -266.265155    2             
iter:   2  00:46:58  -6.71  -4.18  -266.265095    2             
iter:   3  00:48:03  -6.21  -4.23  -266.265052    2             
iter:   4  00:49:09  -6.72  -4.34  -266.265090    2             
iter:   5  00:50:14  -7.11  -4.37  -266.265036    2             
iter:   6  00:51:19  -7.11  -4.66  -266.265023    2             
iter:   7  00:52:25  -7.03  -4.72  -266.265016    2             
iter:   8  00:53:30  -7.88  -4.93  -266.265019    2             

Converged after 8 iterations.

Dipole moment: (30.314232, 27.564782, -1.053342) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.682926
Potential:     +456.571064
External:        +0.000000
XC:            -124.779525
Entropy (-ST):   -0.541878
Local:          +10.897306
--------------------------
Free energy:   -266.535958
Extrapolated:  -266.265019

Fermi level: -3.19137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46235    0.23440
  0   295     -3.35573    0.20950
  0   296     -3.32608    0.19841
  0   297     -3.21294    0.13843

  1   294     -3.58893    0.24539
  1   295     -3.47039    0.23554
  1   296     -3.41692    0.22628
  1   297     -3.28399    0.17907



Forces in eV/Ang:
  0 Cu    0.00953    0.00553    0.04417
  1 Cu   -0.00116   -0.00895    0.04764
  2 Cu   -0.01001    0.00398    0.04102
  3 Cu   -0.00367   -0.00519    0.04462
  4 Cu    0.04944   -0.00171   -0.04828
  5 Cu    0.00399    0.01219   -0.06553
  6 Cu    0.01044    0.03774    0.00261
  7 Cu    0.00258    0.00567   -0.04668
  8 Cu    0.00087   -0.00434   -0.00394
  9 Cu    0.00220   -0.00125   -0.00897
 10 Cu    0.00099   -0.00388   -0.00411
 11 Cu    0.00077   -0.00156    0.00031
 12 Cu    0.00098   -0.00713   -0.00335
 13 Cu    0.01221   -0.01899   -0.02810
 14 Cu   -0.00066   -0.00592   -0.00207
 15 Cu   -0.00595   -0.01299   -0.01742
 16 Cu   -0.00017    0.01430    0.03245
 17 Cu   -0.00590    0.00541    0.03880
 18 Cu    0.00034    0.00559    0.05238
 19 Cu    0.01107    0.00392    0.03996
 20 Cu    0.00830   -0.00894   -0.04181
 21 Cu   -0.00735    0.00732   -0.00692
 22 Cu    0.01283    0.01361    0.00027
 23 Cu    0.00201   -0.00170   -0.00082
 24 Cu    0.00125   -0.00308   -0.00131
 25 Cu    0.00150   -0.00301    0.00017
 26 Cu    0.00089   -0.00446   -0.00152
 27 Cu    0.00169   -0.00490   -0.00017
 28 Cu    0.00157   -0.00971   -0.00063
 29 Cu    0.00295   -0.00766    0.00032
 30 Cu    0.00173   -0.00737    0.04613
 31 Cu    0.00625   -0.00882    0.03526
 32 Cu    0.02735    0.01488    0.01279
 33 Cu   -0.01131   -0.00963   -0.07012
 34 Cu    0.00228   -0.00465   -0.00657
 35 Cu    0.00339   -0.00123   -0.00222
 36 Cu    0.00837   -0.00849    0.00483
 37 Cu   -0.00459   -0.00708   -0.00102
 38 Cu   -0.00028    0.00654    0.05364
 39 Cu   -0.00490   -0.00498    0.04491
 40 Cu    0.00210   -0.01170   -0.01825
 41 Cu    0.01840   -0.03383    0.00121
 42 Cu    0.02406    0.05221   -0.04721
 43 Cu    0.00092   -0.00214    0.00072
 44 Cu    0.00136   -0.00280   -0.00093
 45 Cu    0.00179   -0.00569   -0.00255
 46 Cu    0.00268   -0.00037    0.00086
 47 Cu    0.00264   -0.00651   -0.00261
 48 H     0.01101   -0.00833   -0.00170
 49 H     0.00494    0.00001    0.03206
 50 H    -0.00063   -0.01075    0.01377
 51 H     0.00389    0.02774    0.03677
 52 H    -0.18101   -0.01465   -0.04234
 53 H    -0.00901    0.00096    0.00303
 54 H    -0.01159    0.00668    0.00123
 55 H     0.00349   -0.00716    0.00580
 56 H    -0.00552    0.02575    0.01943
 57 H    -0.00085    0.00721    0.00306
 58 H    -0.00284    0.00691    0.00435
 59 H    -0.00159   -0.00348    0.00065
 60 H    -0.00269   -0.00277   -0.00240
 61 H    -0.00342   -0.00536    0.00322
 62 H    -0.00333   -0.00296    0.00486
 63 H     0.00059    0.00338    0.02435
 64 H     0.00383    0.00990    0.00637
 65 O    -0.01910    0.00380   -0.02650
 66 O    -0.00466    0.01911    0.02979
 67 O     0.00277   -0.00775   -0.00090
 68 O     0.00944   -0.00169   -0.00737
 69 O     0.00208    0.00055    0.00033
 70 O    -0.00489    0.00278    0.00439
 71 O     0.00324   -0.00077    0.00421
 72 O     0.01705    0.00865   -0.00748

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189108    1.496785   14.200945    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468306    3.716562   14.175592    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747434    1.492317   14.193700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031685    3.716223   14.207962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.360106    4.465519   16.281265    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054918    2.226756   16.309999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.782378    4.467229   16.363336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476188    2.234785   16.319604    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747858    5.926646   14.220652    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035520    8.165189   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316229    5.938235   14.195483    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597209    8.165177   14.186888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.624107    6.688983   16.285937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326774    8.909888   16.287458    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.049346    6.690658   16.282065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309873    1.492541   14.195455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616847    3.713725   14.196435    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.213507    4.450729   16.305061    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601401    2.228029   16.274160    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181490    5.934391   14.203748    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461307    8.166120   14.181949    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756565    8.905944   16.260272    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469063    6.706136   16.283208    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185803    8.919257   16.262733    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297868    1.227465   20.062554    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114005    2.082904   19.079367    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843971    2.109036   20.873425    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919924    4.270967   19.792494    ( 0.0000,  0.0000,  0.0000)
  52 H      2.976443    3.421187   17.366201    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656918    3.570686   20.085354    ( 0.0000,  0.0000,  0.0000)
  54 H      0.858160    4.727881   19.052401    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496392    1.302348   20.752376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242865    3.432780   20.095252    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434452    5.898400   20.829809    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710213    6.621213   20.954911    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804707    8.687655   20.049602    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003853    8.758699   19.025438    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596537    7.834860   20.448109    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974453    8.469878   18.983920    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682371    5.582143   20.359817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590658    7.162383   20.571351    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483847    2.109571   19.995696    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891997    4.230861   19.558366    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098090    8.681889   19.941629    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865384    2.185362   21.041380    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010646    6.772532   21.069187    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823657    8.698148   19.994020    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114829    4.471650   19.971593    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124449    6.359805   20.826807    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:05  -4.99   +inf  -266.265098    3             
iter:   2  00:59:10  -5.98  -3.88  -266.264714    2             
iter:   3  01:00:16  -6.64  -3.98  -266.264521    2             
iter:   4  01:01:21  -5.73  -4.23  -266.264441    3             
iter:   5  01:02:27  -6.82  -4.37  -266.264372    2             
iter:   6  01:03:32  -6.97  -4.54  -266.264358    2             
iter:   7  01:04:38  -6.83  -4.72  -266.264373    2             
iter:   8  01:05:43  -7.66  -4.91  -266.264381    2             

Converged after 8 iterations.

Dipole moment: (30.354247, 27.600792, -1.052842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.775068
Potential:     +456.660001
External:        +0.000000
XC:            -124.777422
Entropy (-ST):   -0.541870
Local:          +10.899044
--------------------------
Free energy:   -266.535315
Extrapolated:  -266.264381

Fermi level: -3.19075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46167    0.23439
  0   295     -3.35509    0.20950
  0   296     -3.32544    0.19840
  0   297     -3.21234    0.13844

  1   294     -3.58829    0.24539
  1   295     -3.46980    0.23554
  1   296     -3.41621    0.22626
  1   297     -3.28307    0.17892



Forces in eV/Ang:
  0 Cu    0.00915    0.00563    0.04574
  1 Cu   -0.00132   -0.00854    0.04906
  2 Cu   -0.00969    0.00414    0.04187
  3 Cu   -0.00361   -0.00470    0.04539
  4 Cu    0.04878   -0.00145   -0.04753
  5 Cu    0.00394    0.01245   -0.06555
  6 Cu    0.01065    0.03742    0.00318
  7 Cu    0.00260    0.00546   -0.04718
  8 Cu    0.00034   -0.00358   -0.00423
  9 Cu    0.00086   -0.00129   -0.00931
 10 Cu    0.00042   -0.00294   -0.00444
 11 Cu    0.00127   -0.00155    0.00099
 12 Cu    0.00066   -0.00657   -0.00258
 13 Cu    0.01167   -0.01705   -0.02590
 14 Cu   -0.00017   -0.00459   -0.00096
 15 Cu   -0.00704   -0.01272   -0.01667
 16 Cu   -0.00041    0.01427    0.03272
 17 Cu   -0.00574    0.00493    0.03952
 18 Cu    0.00035    0.00546    0.05288
 19 Cu    0.01096    0.00332    0.04099
 20 Cu    0.00786   -0.00930   -0.04091
 21 Cu   -0.00788    0.00756   -0.00571
 22 Cu    0.01324    0.01360    0.00196
 23 Cu    0.00163   -0.00169   -0.00143
 24 Cu    0.00138   -0.00402   -0.00164
 25 Cu    0.00251   -0.00341    0.00042
 26 Cu    0.00141   -0.00546   -0.00083
 27 Cu    0.00068   -0.00644    0.00078
 28 Cu    0.00200   -0.00991    0.00085
 29 Cu    0.00422   -0.00850    0.00154
 30 Cu    0.00180   -0.00716    0.04725
 31 Cu    0.00636   -0.00836    0.03599
 32 Cu    0.02699    0.01560    0.01366
 33 Cu   -0.01131   -0.00930   -0.06915
 34 Cu    0.00299   -0.00387   -0.00677
 35 Cu    0.00364   -0.00092   -0.00108
 36 Cu    0.00584   -0.00751    0.00577
 37 Cu   -0.00516   -0.00595   -0.00105
 38 Cu   -0.00005    0.00647    0.05433
 39 Cu   -0.00496   -0.00539    0.04553
 40 Cu    0.00247   -0.01210   -0.01714
 41 Cu    0.01807   -0.03446    0.00266
 42 Cu    0.02394    0.05216   -0.04571
 43 Cu    0.00001   -0.00262    0.00140
 44 Cu    0.00093   -0.00409   -0.00127
 45 Cu    0.00137   -0.00509   -0.00094
 46 Cu    0.00150   -0.00103    0.00137
 47 Cu    0.00213   -0.00683   -0.00169
 48 H     0.01029   -0.00683   -0.00293
 49 H    -0.00041   -0.00142    0.02250
 50 H     0.00539   -0.01055    0.01032
 51 H     0.00293    0.02642    0.03289
 52 H    -0.17329   -0.01565   -0.04006
 53 H    -0.00571    0.00454    0.00288
 54 H    -0.01022    0.00606    0.00319
 55 H     0.00231   -0.00700    0.00227
 56 H    -0.00287    0.01766    0.01595
 57 H    -0.00224    0.00801    0.00269
 58 H    -0.00627    0.00516    0.00386
 59 H    -0.00185   -0.00348    0.00064
 60 H    -0.00277   -0.00182   -0.00022
 61 H    -0.00404   -0.00604    0.00286
 62 H    -0.00407   -0.00458    0.00093
 63 H     0.00172    0.00107    0.01942
 64 H     0.00353    0.00967    0.00675
 65 O    -0.01303    0.00475   -0.01326
 66 O    -0.00660    0.02836    0.02608
 67 O     0.00507   -0.00476    0.00215
 68 O     0.00305    0.00059   -0.00520
 69 O     0.00700   -0.00094    0.00114
 70 O    -0.00324    0.00256    0.00161
 71 O    -0.00024   -0.00488    0.00112
 72 O     0.01748    0.01090   -0.00786

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188931    1.496722   14.200728    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468074    3.716597   14.175477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747304    1.492151   14.193485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031544    3.716240   14.208013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.359294    4.465357   16.281514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054262    2.226484   16.310108    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.780803    4.466746   16.363439    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474979    2.234460   16.318768    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747717    5.926551   14.220928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035306    8.164982   14.185730    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316026    5.938168   14.195764    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596993    8.165017   14.186770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.623577    6.689125   16.286083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326271    8.909782   16.287331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.048959    6.690216   16.282436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309382    1.492584   14.195525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616392    3.713791   14.196208    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.212379    4.450884   16.304288    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600770    2.227940   16.273927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181363    5.934639   14.203604    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461121    8.166026   14.182022    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756185    8.905452   16.260123    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468675    6.705711   16.283642    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185452    8.918991   16.262570    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297976    1.227449   20.062638    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115692    2.083549   19.078916    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844173    2.107983   20.874215    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919519    4.271305   19.794586    ( 0.0000,  0.0000,  0.0000)
  52 H      2.982615    3.414958   17.366974    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655883    3.570844   20.085226    ( 0.0000,  0.0000,  0.0000)
  54 H      0.857600    4.728484   19.052609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496706    1.301167   20.753873    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242036    3.433230   20.097962    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434337    5.898610   20.830049    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710069    6.621530   20.954995    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804329    8.687555   20.049676    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003305    8.757592   19.025223    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596397    7.834868   20.448314    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974156    8.470414   18.984300    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681273    5.582202   20.361886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590481    7.162893   20.571161    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483043    2.109720   19.994823    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891034    4.229952   19.559206    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098084    8.681910   19.942056    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865695    2.184662   21.041654    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010696    6.772526   21.069194    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823228    8.698180   19.994000    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114596    4.471427   19.971653    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124578    6.360365   20.826574    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:15  -4.89   +inf  -266.264130    3             
iter:   2  01:10:20  -5.90  -3.85  -266.263901    2             
iter:   3  01:11:26  -6.65  -3.92  -266.263657    2             
iter:   4  01:12:31  -5.95  -4.17  -266.263600    3             
iter:   5  01:13:36  -6.51  -4.29  -266.263562    2             
iter:   6  01:14:42  -6.95  -4.53  -266.263533    2             
iter:   7  01:15:47  -6.44  -4.60  -266.263538    2             
iter:   8  01:16:53  -7.91  -4.78  -266.263531    2             

Converged after 8 iterations.

Dipole moment: (30.397895, 27.640010, -1.050740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.697467
Potential:     +456.601204
External:        +0.000000
XC:            -124.795525
Entropy (-ST):   -0.541903
Local:          +10.899209
--------------------------
Free energy:   -266.534483
Extrapolated:  -266.263531

Fermi level: -3.18973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46063    0.23439
  0   295     -3.35410    0.20951
  0   296     -3.32439    0.19839
  0   297     -3.21143    0.13851

  1   294     -3.58708    0.24538
  1   295     -3.46888    0.23555
  1   296     -3.41507    0.22623
  1   297     -3.28165    0.17872



Forces in eV/Ang:
  0 Cu    0.00923    0.00592    0.04383
  1 Cu   -0.00104   -0.00856    0.04759
  2 Cu   -0.00993    0.00432    0.04071
  3 Cu   -0.00397   -0.00488    0.04437
  4 Cu    0.04918   -0.00072   -0.04901
  5 Cu    0.00322    0.01175   -0.06770
  6 Cu    0.01011    0.03754    0.00102
  7 Cu    0.00313    0.00518   -0.04838
  8 Cu   -0.00116   -0.00449   -0.00337
  9 Cu    0.00090   -0.00055   -0.00844
 10 Cu    0.00059   -0.00420   -0.00584
 11 Cu    0.00013   -0.00131   -0.00167
 12 Cu    0.00276   -0.00742   -0.00558
 13 Cu    0.00979   -0.01639   -0.02806
 14 Cu   -0.00164   -0.00456   -0.00127
 15 Cu   -0.00733   -0.01069   -0.01495
 16 Cu    0.00005    0.01393    0.03283
 17 Cu   -0.00577    0.00499    0.03921
 18 Cu    0.00016    0.00519    0.05259
 19 Cu    0.01122    0.00344    0.04019
 20 Cu    0.00788   -0.01008   -0.04182
 21 Cu   -0.00749    0.00766   -0.00612
 22 Cu    0.01213    0.01420   -0.00018
 23 Cu    0.00185   -0.00237   -0.00261
 24 Cu    0.00205   -0.00273   -0.00244
 25 Cu    0.00161   -0.00266   -0.00256
 26 Cu    0.00039   -0.00285   -0.00156
 27 Cu    0.00237   -0.00648   -0.00039
 28 Cu    0.00302   -0.00947   -0.00118
 29 Cu    0.00199   -0.00726   -0.00133
 30 Cu    0.00196   -0.00698    0.04549
 31 Cu    0.00647   -0.00845    0.03468
 32 Cu    0.02665    0.01533    0.01265
 33 Cu   -0.01174   -0.00913   -0.07240
 34 Cu    0.00420   -0.00596   -0.00726
 35 Cu    0.00446   -0.00217   -0.00140
 36 Cu    0.00577   -0.00837    0.00667
 37 Cu   -0.00284   -0.00629   -0.00279
 38 Cu   -0.00032    0.00617    0.05340
 39 Cu   -0.00519   -0.00525    0.04483
 40 Cu    0.00214   -0.01146   -0.01961
 41 Cu    0.01799   -0.03488    0.00197
 42 Cu    0.02446    0.05219   -0.04828
 43 Cu    0.00029   -0.00400    0.00071
 44 Cu    0.00141   -0.00275   -0.00269
 45 Cu    0.00184   -0.00537   -0.00239
 46 Cu    0.00132   -0.00169   -0.00027
 47 Cu    0.00059   -0.00546   -0.00233
 48 H    -0.00092    0.01073   -0.00600
 49 H    -0.02289   -0.00404   -0.03098
 50 H     0.01088   -0.00991    0.00695
 51 H    -0.00578    0.02516    0.03139
 52 H    -0.16278   -0.01598   -0.03808
 53 H    -0.00483    0.00369    0.00277
 54 H    -0.00763    0.00387    0.00967
 55 H     0.00282   -0.00193    0.00099
 56 H    -0.00208    0.01373    0.01054
 57 H     0.00211   -0.00281   -0.00046
 58 H    -0.00134    0.00407    0.00408
 59 H    -0.00365   -0.00327    0.00108
 60 H    -0.00334   -0.00142    0.00443
 61 H    -0.00410   -0.00714    0.00365
 62 H    -0.00445   -0.00486   -0.00033
 63 H     0.00203   -0.00166    0.01441
 64 H     0.00473    0.00687    0.00762
 65 O     0.02757   -0.01308    0.04642
 66 O     0.00248    0.03803    0.03485
 67 O     0.00245    0.00060    0.00235
 68 O    -0.00345   -0.00600    0.00302
 69 O    -0.00362    0.01050    0.00449
 70 O     0.00093   -0.00100   -0.00230
 71 O    -0.00583    0.00093   -0.00440
 72 O     0.01385    0.01350   -0.00309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188666    1.496598   14.200462    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467766    3.716645   14.175228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747131    1.491922   14.193180    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031348    3.716243   14.207948    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.358332    4.465095   16.281656    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053512    2.226138   16.310037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.778887    4.466203   16.363418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473481    2.234053   16.317760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747562    5.926422   14.221106    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.035073    8.164766   14.185732    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315792    5.938067   14.196004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596735    8.164860   14.186627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622930    6.689251   16.286226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325684    8.909634   16.287204    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.048479    6.689704   16.282777    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308861    1.492547   14.195540    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615882    3.713824   14.195900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.211027    4.451005   16.303476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599996    2.227813   16.273667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.181156    5.934859   14.203397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460912    8.165915   14.182029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755728    8.904915   16.259980    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468183    6.705239   16.284050    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185019    8.918685   16.262405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297992    1.227867   20.062597    ( 0.0000,  0.0000,  0.0000)
  49 H      7.116935    2.084168   19.077280    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844650    2.106741   20.875047    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918856    4.271666   19.796675    ( 0.0000,  0.0000,  0.0000)
  52 H      2.990001    3.407544   17.367738    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654806    3.571108   20.085135    ( 0.0000,  0.0000,  0.0000)
  54 H      0.856930    4.729177   19.053060    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497090    1.299936   20.755482    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241098    3.433385   20.100367    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434254    5.898627   20.830250    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709836    6.621786   20.955193    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803872    8.687341   20.049818    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002682    8.756426   19.025184    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596176    7.834813   20.448560    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973727    8.470948   18.984687    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680159    5.582122   20.363951    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590198    7.163448   20.571057    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483066    2.109506   19.995414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890056    4.229202   19.560009    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098174    8.682029   19.942597    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865827    2.183849   21.041966    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010526    6.772721   21.069316    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822859    8.698163   19.993943    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114426    4.471143   19.971461    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124740    6.361101   20.826187    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:28  -4.74   +inf  -266.263900    2             
iter:   2  01:22:33  -5.69  -3.74  -266.263212    2             
iter:   3  01:23:39  -6.46  -3.82  -266.262828    2             
iter:   4  01:24:44  -5.46  -4.09  -266.262689    2             
iter:   5  01:25:50  -6.63  -4.28  -266.262634    2             
iter:   6  01:26:55  -6.54  -4.47  -266.262594    2             
iter:   7  01:28:01  -6.56  -4.57  -266.262586    2             
iter:   8  01:29:06  -8.05  -4.77  -266.262577    2             

Converged after 8 iterations.

Dipole moment: (30.468202, 27.685061, -1.050068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.679253
Potential:     +456.581670
External:        +0.000000
XC:            -124.786893
Entropy (-ST):   -0.541926
Local:          +10.892863
--------------------------
Free energy:   -266.533540
Extrapolated:  -266.262577

Fermi level: -3.18903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45995    0.23439
  0   295     -3.35345    0.20952
  0   296     -3.32360    0.19836
  0   297     -3.21085    0.13858

  1   294     -3.58627    0.24538
  1   295     -3.46829    0.23557
  1   296     -3.41429    0.22622
  1   297     -3.28054    0.17851



Forces in eV/Ang:
  0 Cu    0.00904    0.00575    0.04502
  1 Cu   -0.00126   -0.00854    0.04839
  2 Cu   -0.00951    0.00425    0.04080
  3 Cu   -0.00359   -0.00473    0.04430
  4 Cu    0.04869   -0.00135   -0.04860
  5 Cu    0.00346    0.01186   -0.06768
  6 Cu    0.01014    0.03626    0.00111
  7 Cu    0.00315    0.00452   -0.04937
  8 Cu   -0.00139   -0.00364   -0.00256
  9 Cu   -0.00062   -0.00145   -0.00528
 10 Cu   -0.00017   -0.00343   -0.00482
 11 Cu    0.00004   -0.00228    0.00065
 12 Cu    0.00190   -0.00647   -0.00314
 13 Cu    0.00626   -0.01302   -0.02183
 14 Cu    0.00041   -0.00386   -0.00016
 15 Cu   -0.00576   -0.01027   -0.01453
 16 Cu   -0.00057    0.01422    0.03176
 17 Cu   -0.00588    0.00485    0.03884
 18 Cu    0.00050    0.00540    0.05160
 19 Cu    0.01113    0.00314    0.04015
 20 Cu    0.00707   -0.00973   -0.04135
 21 Cu   -0.00802    0.00829   -0.00589
 22 Cu    0.01238    0.01449    0.00116
 23 Cu    0.00059   -0.00165   -0.00017
 24 Cu    0.00165   -0.00327   -0.00088
 25 Cu    0.00241   -0.00214   -0.00100
 26 Cu    0.00101   -0.00360    0.00043
 27 Cu    0.00204   -0.00801   -0.00016
 28 Cu    0.00345   -0.00972    0.00110
 29 Cu    0.00188   -0.00788   -0.00079
 30 Cu    0.00176   -0.00706    0.04591
 31 Cu    0.00631   -0.00836    0.03460
 32 Cu    0.02583    0.01571    0.01327
 33 Cu   -0.01190   -0.00961   -0.07148
 34 Cu    0.00466   -0.00531   -0.00692
 35 Cu    0.00523   -0.00290    0.00155
 36 Cu    0.00236   -0.00604    0.00395
 37 Cu   -0.00313   -0.00560    0.00189
 38 Cu   -0.00004    0.00646    0.05289
 39 Cu   -0.00500   -0.00531    0.04422
 40 Cu    0.00248   -0.01127   -0.01871
 41 Cu    0.01794   -0.03484    0.00293
 42 Cu    0.02438    0.05270   -0.04732
 43 Cu    0.00050   -0.00405    0.00387
 44 Cu    0.00124   -0.00354   -0.00088
 45 Cu    0.00114   -0.00535   -0.00266
 46 Cu    0.00068   -0.00220   -0.00105
 47 Cu    0.00023   -0.00617   -0.00106
 48 H     0.00818   -0.00385   -0.00302
 49 H     0.00095   -0.00297    0.03367
 50 H    -0.00108   -0.00719    0.00608
 51 H    -0.00573    0.02348    0.02726
 52 H    -0.15103   -0.01840   -0.03565
 53 H    -0.00413    0.00016    0.00329
 54 H    -0.00967    0.00558    0.00126
 55 H     0.00043   -0.00237   -0.00315
 56 H    -0.00205    0.01411    0.00192
 57 H    -0.00146    0.00309    0.00097
 58 H     0.00024    0.00347    0.00365
 59 H    -0.00179   -0.00284    0.00138
 60 H    -0.00158    0.00007   -0.00021
 61 H    -0.00277   -0.00531    0.00375
 62 H    -0.00342   -0.00368    0.00557
 63 H     0.00529    0.00142    0.01162
 64 H     0.00395    0.00658    0.00715
 65 O    -0.00974    0.00372   -0.02516
 66 O     0.00588    0.03968    0.04413
 67 O     0.00116   -0.00567   -0.00551
 68 O     0.01166   -0.00463    0.00357
 69 O    -0.00032    0.00253    0.00251
 70 O    -0.00140   -0.00381    0.00377
 71 O    -0.00706    0.00551    0.00612
 72 O     0.01001    0.00649   -0.00058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188293    1.496426   14.200165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467318    3.716672   14.174922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746882    1.491646   14.192798    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031091    3.716191   14.207830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.357185    4.464744   16.281750    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052557    2.225798   16.309918    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.776685    4.465618   16.363254    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471721    2.233554   16.316539    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747347    5.926284   14.221250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034811    8.164519   14.185741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315559    5.937947   14.196250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596456    8.164669   14.186532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.622152    6.689287   16.286373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325029    8.909410   16.287159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047900    6.689078   16.283091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308340    1.492429   14.195488    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615354    3.713788   14.195609    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.209327    4.451155   16.302531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599054    2.227658   16.273548    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180867    5.935037   14.203241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460673    8.165754   14.182027    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755163    8.904325   16.259826    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467558    6.704697   16.284389    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184487    8.918298   16.262282    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298266    1.228240   20.062521    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118508    2.084788   19.076740    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845005    2.105387   20.875928    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917915    4.272009   19.798569    ( 0.0000,  0.0000,  0.0000)
  52 H      2.998705    3.398742   17.368438    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653742    3.571365   20.085105    ( 0.0000,  0.0000,  0.0000)
  54 H      0.856031    4.730054   19.053482    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497470    1.298646   20.757070    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240056    3.433207   20.102044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434073    5.898640   20.830468    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709549    6.621941   20.955507    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803393    8.686994   20.050056    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002048    8.755269   19.025192    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595902    7.834744   20.448860    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973181    8.471503   18.985297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679158    5.581995   20.365889    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589763    7.164039   20.571034    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482675    2.109497   19.995046    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889212    4.228724   19.561118    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098329    8.682012   19.942973    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866318    2.182972   21.042338    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010215    6.772848   21.069495    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822475    8.697983   19.994085    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114293    4.470975   19.971364    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124785    6.361772   20.825724    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:33:38  -4.70   +inf  -266.262803    2             
iter:   2  01:34:43  -5.58  -3.72  -266.262287    2             
iter:   3  01:35:48  -6.37  -3.76  -266.261742    2             
iter:   4  01:36:54  -5.79  -4.10  -266.261557    2             
iter:   5  01:37:59  -6.27  -4.23  -266.261588    3             
iter:   6  01:39:05  -6.88  -4.47  -266.261535    2             
iter:   7  01:40:10  -6.30  -4.55  -266.261515    2             
iter:   8  01:41:16  -7.70  -4.73  -266.261514    2             

Converged after 8 iterations.

Dipole moment: (30.555657, 27.736183, -1.048708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.735412
Potential:     +456.635849
External:        +0.000000
XC:            -124.787454
Entropy (-ST):   -0.541940
Local:          +10.896473
--------------------------
Free energy:   -266.532485
Extrapolated:  -266.261514

Fermi level: -3.18842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45927    0.23438
  0   295     -3.35285    0.20953
  0   296     -3.32292    0.19833
  0   297     -3.21035    0.13866

  1   294     -3.58539    0.24537
  1   295     -3.46781    0.23559
  1   296     -3.41352    0.22619
  1   297     -3.27943    0.17826



Forces in eV/Ang:
  0 Cu    0.00905    0.00604    0.04354
  1 Cu   -0.00101   -0.00846    0.04755
  2 Cu   -0.00970    0.00431    0.04036
  3 Cu   -0.00402   -0.00488    0.04403
  4 Cu    0.04898   -0.00030   -0.05014
  5 Cu    0.00251    0.01093   -0.07006
  6 Cu    0.00946    0.03675   -0.00116
  7 Cu    0.00351    0.00423   -0.05075
  8 Cu   -0.00240   -0.00473   -0.00164
  9 Cu    0.00027   -0.00071   -0.00464
 10 Cu    0.00032   -0.00459   -0.00625
 11 Cu   -0.00091   -0.00190   -0.00220
 12 Cu    0.00320   -0.00709   -0.00530
 13 Cu    0.00324   -0.01217   -0.02281
 14 Cu    0.00038   -0.00541    0.00202
 15 Cu   -0.00469   -0.00927   -0.01176
 16 Cu    0.00000    0.01389    0.03300
 17 Cu   -0.00578    0.00486    0.03959
 18 Cu    0.00014    0.00515    0.05235
 19 Cu    0.01135    0.00326    0.04008
 20 Cu    0.00730   -0.01100   -0.04191
 21 Cu   -0.00754    0.00832   -0.00623
 22 Cu    0.01126    0.01514   -0.00083
 23 Cu    0.00093   -0.00267   -0.00132
 24 Cu    0.00219   -0.00203   -0.00125
 25 Cu    0.00105   -0.00166   -0.00436
 26 Cu    0.00005   -0.00168   -0.00062
 27 Cu    0.00335   -0.00751   -0.00078
 28 Cu    0.00385   -0.00888   -0.00121
 29 Cu   -0.00053   -0.00633   -0.00256
 30 Cu    0.00194   -0.00695    0.04461
 31 Cu    0.00654   -0.00836    0.03389
 32 Cu    0.02566    0.01509    0.01224
 33 Cu   -0.01236   -0.00912   -0.07507
 34 Cu    0.00487   -0.00650   -0.00615
 35 Cu    0.00476   -0.00397    0.00053
 36 Cu    0.00111   -0.00640    0.00490
 37 Cu   -0.00150   -0.00645   -0.00170
 38 Cu   -0.00027    0.00618    0.05287
 39 Cu   -0.00532   -0.00518    0.04442
 40 Cu    0.00210   -0.01099   -0.02098
 41 Cu    0.01760   -0.03548    0.00223
 42 Cu    0.02468    0.05286   -0.05014
 43 Cu    0.00104   -0.00481    0.00191
 44 Cu    0.00136   -0.00196   -0.00211
 45 Cu    0.00212   -0.00562   -0.00289
 46 Cu    0.00085   -0.00225   -0.00189
 47 Cu   -0.00159   -0.00485   -0.00244
 48 H     0.00787   -0.00240   -0.00210
 49 H    -0.01025   -0.00396    0.01061
 50 H     0.00461   -0.00611    0.00332
 51 H     0.00463    0.02172    0.02104
 52 H    -0.13611   -0.01795   -0.03345
 53 H    -0.00161   -0.00016    0.00283
 54 H    -0.00891    0.00511    0.00066
 55 H     0.00043    0.00203   -0.00441
 56 H    -0.00148    0.01374   -0.00290
 57 H    -0.00424    0.00793    0.00232
 58 H    -0.00118    0.00295    0.00288
 59 H     0.00008   -0.00281    0.00154
 60 H    -0.00112    0.00064    0.00167
 61 H    -0.00118   -0.00353    0.00352
 62 H    -0.00403   -0.00650   -0.00584
 63 H     0.00596    0.00286    0.00782
 64 H     0.00410    0.00337    0.00687
 65 O     0.00778    0.00317    0.00025
 66 O    -0.00416    0.04244    0.05120
 67 O    -0.00203   -0.00334    0.00620
 68 O     0.00299   -0.01085    0.00975
 69 O     0.00578   -0.00184    0.00120
 70 O    -0.00309   -0.00541    0.00185
 71 O    -0.01148    0.00863    0.00934
 72 O     0.00804    0.00461    0.00547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187752    1.496141   14.199866    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.466751    3.716702   14.174556    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746572    1.491257   14.192250    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030730    3.716088   14.207518    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355904    4.464247   16.281674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051274    2.225457   16.309602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.774184    4.464914   16.362984    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469720    2.232971   16.315157    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747084    5.926092   14.221288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034545    8.164286   14.185736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315276    5.937821   14.196345    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596115    8.164513   14.186445    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.621297    6.689220   16.286497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324332    8.909107   16.287106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047114    6.688377   16.283282    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307849    1.492153   14.195372    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614804    3.713617   14.195295    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.207210    4.451300   16.301493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597995    2.227417   16.273433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180514    5.935125   14.203064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460411    8.165600   14.181956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754530    8.903654   16.259645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466799    6.704076   16.284598    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183767    8.917863   16.262141    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298855    1.228617   20.062442    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119921    2.085356   19.076532    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845471    2.103964   20.876775    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917117    4.272276   19.799937    ( 0.0000,  0.0000,  0.0000)
  52 H      3.008940    3.388417   17.368994    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652848    3.571600   20.085125    ( 0.0000,  0.0000,  0.0000)
  54 H      0.854869    4.731145   19.053852    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497845    1.297495   20.758570    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238939    3.432614   20.102619    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433652    5.898857   20.830775    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709126    6.621944   20.955925    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802975    8.686476   20.050419    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001433    8.754172   19.025355    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595628    7.834724   20.449215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972468    8.471935   18.985665    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678326    5.581873   20.367497    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589154    7.164527   20.571099    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482590    2.109706   19.994687    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888117    4.228741   19.562947    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098419    8.681921   19.943659    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866852    2.181763   21.043048    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009999    6.772699   21.069682    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822001    8.697542   19.994388    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114022    4.471092   19.971513    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124598    6.362278   20.825449    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:45:51  -4.55   +inf  -266.262475    2             
iter:   2  01:46:56  -5.53  -3.65  -266.261413    2             
iter:   3  01:48:02  -6.25  -3.75  -266.260831    2             
iter:   4  01:49:07  -5.40  -4.01  -266.260527    2             
iter:   5  01:50:13  -6.33  -4.22  -266.260534    3             
iter:   6  01:51:18  -6.51  -4.42  -266.260455    2             
iter:   7  01:52:24  -6.21  -4.53  -266.260461    2             
iter:   8  01:53:29  -7.75  -4.69  -266.260457    2             

Converged after 8 iterations.

Dipole moment: (30.641088, 27.797658, -1.049285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.665295
Potential:     +456.583067
External:        +0.000000
XC:            -124.804997
Entropy (-ST):   -0.541942
Local:          +10.897739
--------------------------
Free energy:   -266.531428
Extrapolated:  -266.260457

Fermi level: -3.18845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45932    0.23439
  0   295     -3.35289    0.20954
  0   296     -3.32283    0.19828
  0   297     -3.21052    0.13874

  1   294     -3.58531    0.24536
  1   295     -3.46798    0.23561
  1   296     -3.41347    0.22617
  1   297     -3.27900    0.17802



Forces in eV/Ang:
  0 Cu    0.00897    0.00567    0.04553
  1 Cu   -0.00118   -0.00841    0.04897
  2 Cu   -0.00929    0.00408    0.04112
  3 Cu   -0.00351   -0.00463    0.04454
  4 Cu    0.04794   -0.00124   -0.04946
  5 Cu    0.00252    0.01112   -0.06975
  6 Cu    0.00987    0.03501   -0.00060
  7 Cu    0.00352    0.00335   -0.05206
  8 Cu   -0.00093   -0.00313   -0.00099
  9 Cu   -0.00095   -0.00264   -0.00140
 10 Cu   -0.00056   -0.00306   -0.00415
 11 Cu   -0.00011   -0.00340    0.00190
 12 Cu    0.00046   -0.00460   -0.00349
 13 Cu   -0.00252   -0.00844   -0.01714
 14 Cu    0.00489   -0.00597    0.00354
 15 Cu   -0.00072   -0.01074   -0.01211
 16 Cu   -0.00086    0.01439    0.03194
 17 Cu   -0.00609    0.00468    0.03958
 18 Cu    0.00073    0.00556    0.05135
 19 Cu    0.01137    0.00284    0.04013
 20 Cu    0.00655   -0.01029   -0.04132
 21 Cu   -0.00814    0.00902   -0.00631
 22 Cu    0.01196    0.01513    0.00145
 23 Cu   -0.00041   -0.00207    0.00203
 24 Cu    0.00131   -0.00258    0.00082
 25 Cu    0.00225   -0.00181   -0.00123
 26 Cu    0.00138   -0.00400    0.00114
 27 Cu    0.00163   -0.00878    0.00027
 28 Cu    0.00231   -0.00961   -0.00017
 29 Cu    0.00060   -0.00697   -0.00037
 30 Cu    0.00165   -0.00723    0.04558
 31 Cu    0.00619   -0.00821    0.03444
 32 Cu    0.02481    0.01542    0.01314
 33 Cu   -0.01267   -0.00985   -0.07336
 34 Cu    0.00358   -0.00378   -0.00409
 35 Cu    0.00421   -0.00428    0.00353
 36 Cu   -0.00352   -0.00266    0.00054
 37 Cu   -0.00270   -0.00561   -0.00376
 38 Cu    0.00002    0.00669    0.05280
 39 Cu   -0.00503   -0.00532    0.04404
 40 Cu    0.00237   -0.01097   -0.01907
 41 Cu    0.01745   -0.03519    0.00326
 42 Cu    0.02411    0.05342   -0.04872
 43 Cu    0.00104   -0.00399    0.00436
 44 Cu    0.00063   -0.00254    0.00032
 45 Cu    0.00134   -0.00479   -0.00162
 46 Cu    0.00042   -0.00156   -0.00173
 47 Cu   -0.00027   -0.00642   -0.00159
 48 H     0.00421    0.00319   -0.00182
 49 H    -0.02333   -0.00521   -0.01685
 50 H     0.00590   -0.00573    0.00126
 51 H    -0.01025    0.02045    0.02375
 52 H    -0.11871   -0.02084   -0.03096
 53 H     0.00201    0.00391    0.00167
 54 H    -0.00588    0.00136    0.01276
 55 H    -0.00169   -0.00371   -0.00784
 56 H    -0.00088    0.01208   -0.00169
 57 H     0.00239   -0.00649   -0.00134
 58 H     0.00282    0.00313    0.00266
 59 H    -0.00205   -0.00302    0.00195
 60 H    -0.00104    0.00097    0.00564
 61 H    -0.00127   -0.00443    0.00489
 62 H    -0.00198   -0.00435    0.00642
 63 H     0.00496    0.00195    0.00388
 64 H     0.00553   -0.00145    0.00715
 65 O     0.02548   -0.00287    0.02795
 66 O     0.01227    0.04141    0.03869
 67 O    -0.00798   -0.00322   -0.00827
 68 O     0.00303   -0.00593    0.00924
 69 O    -0.00670    0.01220    0.00436
 70 O     0.00076   -0.00493   -0.00471
 71 O    -0.02038    0.00904   -0.00225
 72 O     0.01050    0.00856    0.00978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187106    1.495798   14.199590    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.466013    3.716639   14.174258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746163    1.490811   14.191605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030305    3.715855   14.207199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.354388    4.463697   16.281483    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049425    2.225227   16.309227    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.771622    4.464051   16.362665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467663    2.232195   16.313543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746712    5.925869   14.221364    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034243    8.164034   14.185810    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315008    5.937677   14.196416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595776    8.164273   14.186451    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.620305    6.688956   16.286647    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323544    8.908648   16.287092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046182    6.687545   16.283434    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307356    1.491818   14.195259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614233    3.713279   14.195104    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204484    4.451585   16.300182    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596765    2.227101   16.273222    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180101    5.935140   14.202992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460097    8.165420   14.181924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753804    8.902922   16.259485    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465893    6.703407   16.284669    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182920    8.917284   16.262016    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299627    1.229256   20.062370    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120476    2.085793   19.075431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846128    2.102493   20.877511    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915788    4.272441   19.800915    ( 0.0000,  0.0000,  0.0000)
  52 H      3.020708    3.376421   17.369315    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652347    3.572007   20.085142    ( 0.0000,  0.0000,  0.0000)
  54 H      0.853538    4.732309   19.054750    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498114    1.296236   20.759792    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237784    3.431527   20.102093    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433288    5.898611   20.831013    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708734    6.621792   20.956448    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802521    8.685757   20.050937    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000849    8.753181   19.025883    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595344    7.834692   20.449696    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971671    8.472306   18.986345    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677636    5.581715   20.368573    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588435    7.164680   20.571284    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483701    2.109862   19.995674    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887577    4.229368   19.565091    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098153    8.681740   19.943985    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867437    2.180430   21.044105    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009290    6.772920   21.070026    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821613    8.696847   19.994558    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113186    4.471554   19.971371    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124290    6.362805   20.825587    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:03  -4.43   +inf  -266.263380    3             
iter:   2  01:59:08  -5.00  -3.44  -266.261869    3             
iter:   3  02:00:14  -5.82  -3.52  -266.259829    2             
iter:   4  02:01:19  -5.66  -3.96  -266.259483    3             
iter:   5  02:02:25  -5.91  -4.10  -266.259547    2             
iter:   6  02:03:30  -6.71  -4.29  -266.259467    2             
iter:   7  02:04:35  -6.01  -4.44  -266.259423    2             
iter:   8  02:05:41  -7.09  -4.62  -266.259433    2             
iter:   9  02:06:46  -6.45  -4.65  -266.259394    2             
iter:  10  02:07:52  -8.01  -4.95  -266.259391    2             

Converged after 10 iterations.

Dipole moment: (30.771194, 27.870036, -1.050316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.667416
Potential:     +456.586744
External:        +0.000000
XC:            -124.802857
Entropy (-ST):   -0.541958
Local:          +10.895117
--------------------------
Free energy:   -266.530370
Extrapolated:  -266.259391

Fermi level: -3.18955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46034    0.23437
  0   295     -3.35397    0.20953
  0   296     -3.32382    0.19824
  0   297     -3.21173    0.13881

  1   294     -3.58615    0.24535
  1   295     -3.46921    0.23562
  1   296     -3.41440    0.22613
  1   297     -3.27961    0.17777



Forces in eV/Ang:
  0 Cu    0.00896    0.00580    0.04455
  1 Cu   -0.00106   -0.00854    0.04846
  2 Cu   -0.00924    0.00406    0.04069
  3 Cu   -0.00366   -0.00492    0.04449
  4 Cu    0.04727   -0.00066   -0.05016
  5 Cu    0.00147    0.01050   -0.07146
  6 Cu    0.00961    0.03469   -0.00209
  7 Cu    0.00364    0.00299   -0.05370
  8 Cu   -0.00058   -0.00391   -0.00279
  9 Cu    0.00003   -0.00215   -0.00400
 10 Cu   -0.00081   -0.00320   -0.00514
 11 Cu   -0.00133   -0.00290    0.00031
 12 Cu   -0.00279   -0.00433   -0.00602
 13 Cu   -0.00423   -0.00863   -0.01538
 14 Cu    0.00446   -0.01080    0.00549
 15 Cu   -0.00020   -0.01503   -0.01464
 16 Cu   -0.00067    0.01428    0.03231
 17 Cu   -0.00603    0.00485    0.03975
 18 Cu    0.00048    0.00545    0.05149
 19 Cu    0.01139    0.00308    0.03956
 20 Cu    0.00658   -0.01083   -0.04163
 21 Cu   -0.00825    0.00893   -0.00649
 22 Cu    0.01179    0.01508    0.00162
 23 Cu   -0.00063   -0.00379    0.00078
 24 Cu    0.00077   -0.00267   -0.00059
 25 Cu    0.00156   -0.00313   -0.00207
 26 Cu    0.00110   -0.00449   -0.00059
 27 Cu   -0.00013   -0.00763   -0.00334
 28 Cu    0.00040   -0.00922   -0.00093
 29 Cu    0.00010   -0.00725   -0.00298
 30 Cu    0.00163   -0.00711    0.04457
 31 Cu    0.00626   -0.00839    0.03408
 32 Cu    0.02470    0.01505    0.01289
 33 Cu   -0.01303   -0.00963   -0.07473
 34 Cu    0.00151   -0.00330   -0.00439
 35 Cu    0.00185   -0.00311   -0.00046
 36 Cu   -0.00590   -0.00219   -0.00627
 37 Cu   -0.00688   -0.00694   -0.00381
 38 Cu    0.00010    0.00650    0.05278
 39 Cu   -0.00512   -0.00508    0.04393
 40 Cu    0.00225   -0.01081   -0.01975
 41 Cu    0.01686   -0.03537    0.00328
 42 Cu    0.02375    0.05317   -0.04947
 43 Cu    0.00007   -0.00379    0.00087
 44 Cu   -0.00023   -0.00224   -0.00090
 45 Cu    0.00051   -0.00443   -0.00327
 46 Cu   -0.00090    0.00140   -0.00630
 47 Cu   -0.00079   -0.00811   -0.00400
 48 H     0.01419   -0.01530    0.00311
 49 H     0.00757   -0.00405    0.07045
 50 H    -0.00121   -0.00352    0.00053
 51 H     0.00920    0.01832    0.01970
 52 H    -0.10241   -0.01435   -0.02780
 53 H     0.00167   -0.00037    0.00222
 54 H    -0.01193    0.00639   -0.01342
 55 H    -0.00029   -0.00186   -0.00978
 56 H     0.00248    0.01311    0.00590
 57 H    -0.00657    0.01266    0.00473
 58 H    -0.00618    0.00421    0.00131
 59 H     0.00067   -0.00200    0.00100
 60 H     0.00298    0.00410   -0.01075
 61 H    -0.00307   -0.00394    0.00445
 62 H    -0.00272   -0.00952   -0.00948
 63 H     0.00990    0.00876    0.00682
 64 H     0.00448    0.00088    0.00663
 65 O    -0.02870    0.01082   -0.06630
 66 O    -0.00706    0.04021    0.02566
 67 O    -0.00030   -0.00064    0.00824
 68 O     0.00577   -0.00223   -0.00640
 69 O     0.01526   -0.00869   -0.00154
 70 O    -0.00600    0.00055    0.01490
 71 O    -0.00436    0.00500    0.02735
 72 O     0.00975   -0.00276    0.00463

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186374    1.495345   14.199243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465159    3.716499   14.173883    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745647    1.490292   14.190794    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029762    3.715510   14.206803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352503    4.463089   16.281030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046959    2.225044   16.308771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.769021    4.462777   16.362407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465590    2.230978   16.311528    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746226    5.925525   14.221415    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033888    8.163752   14.185891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314734    5.937446   14.196410    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595433    8.163914   14.186466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619110    6.688518   16.286646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322591    8.908009   16.287082    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045094    6.686548   16.283410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306782    1.491432   14.195111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613551    3.712821   14.194846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.201068    4.452009   16.298283    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595159    2.226623   16.272901    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179588    5.935080   14.202864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459696    8.165221   14.181869    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752959    8.902130   16.259255    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464790    6.702838   16.284371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181931    8.916457   16.261785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301084    1.229246   20.062550    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121615    2.086138   19.077758    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846636    2.101088   20.878105    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914896    4.272430   19.801370    ( 0.0000,  0.0000,  0.0000)
  52 H      3.033976    3.363122   17.369381    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652265    3.572386   20.085178    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851712    4.733818   19.054911    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498345    1.294963   20.760600    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236764    3.430031   20.100872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432538    5.898830   20.831492    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707917    6.621536   20.957014    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802168    8.684879   20.051566    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000503    8.752475   19.025977    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594950    7.834649   20.450288    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970752    8.472329   18.986558    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677333    5.581855   20.369264    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587559    7.164610   20.571579    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483394    2.110640   19.993421    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886703    4.230691   19.567067    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097893    8.681577   19.944742    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868217    2.179148   21.044756    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009145    6.772497   21.070240    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820984    8.696168   19.995556    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112565    4.472185   19.972383    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123836    6.362807   20.825902    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:16  -4.36   +inf  -266.259385    2             
iter:   2  02:12:21  -5.80  -3.70  -266.258859    3             
iter:   3  02:13:27  -5.79  -3.85  -266.258632    3             
iter:   4  02:14:32  -5.91  -3.87  -266.258490    2             
iter:   5  02:15:37  -6.12  -3.97  -266.258350    3             
iter:   6  02:16:43  -6.37  -4.29  -266.258326    2             
iter:   7  02:17:48  -6.43  -4.39  -266.258319    2             
iter:   8  02:18:54  -7.56  -4.59  -266.258305    2             

Converged after 8 iterations.

Dipole moment: (30.871202, 27.959242, -1.050756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.555646
Potential:     +456.505496
External:        +0.000000
XC:            -124.836121
Entropy (-ST):   -0.541964
Local:          +10.898948
--------------------------
Free energy:   -266.529287
Extrapolated:  -266.258305

Fermi level: -3.18990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46077    0.23438
  0   295     -3.35419    0.20948
  0   296     -3.32398    0.19816
  0   297     -3.21211    0.13882

  1   294     -3.58638    0.24535
  1   295     -3.46980    0.23565
  1   296     -3.41456    0.22609
  1   297     -3.27954    0.17755



Forces in eV/Ang:
  0 Cu    0.00845    0.00599    0.04367
  1 Cu   -0.00089   -0.00794    0.04800
  2 Cu   -0.00895    0.00395    0.03975
  3 Cu   -0.00400   -0.00429    0.04375
  4 Cu    0.04670    0.00059   -0.05085
  5 Cu    0.00022    0.01018   -0.07311
  6 Cu    0.00949    0.03513   -0.00286
  7 Cu    0.00392    0.00277   -0.05517
  8 Cu    0.00012   -0.00448   -0.00025
  9 Cu    0.00155   -0.00374   -0.00224
 10 Cu    0.00061   -0.00374   -0.00410
 11 Cu    0.00083   -0.00319   -0.00064
 12 Cu   -0.00241   -0.00645   -0.00561
 13 Cu   -0.00084   -0.01136   -0.01252
 14 Cu    0.00184   -0.00965    0.00813
 15 Cu   -0.00453   -0.01171   -0.00991
 16 Cu   -0.00017    0.01411    0.03265
 17 Cu   -0.00567    0.00405    0.04003
 18 Cu    0.00009    0.00523    0.05139
 19 Cu    0.01176    0.00247    0.03904
 20 Cu    0.00705   -0.01224   -0.04089
 21 Cu   -0.00796    0.00870   -0.00644
 22 Cu    0.01154    0.01490    0.00188
 23 Cu    0.00116   -0.00429   -0.00004
 24 Cu    0.00148   -0.00147    0.00105
 25 Cu    0.00032   -0.00284   -0.00360
 26 Cu    0.00053   -0.00393    0.00020
 27 Cu   -0.00244   -0.00246   -0.00190
 28 Cu    0.00004   -0.00394   -0.00157
 29 Cu    0.00201   -0.00316   -0.00323
 30 Cu    0.00189   -0.00697    0.04283
 31 Cu    0.00647   -0.00768    0.03274
 32 Cu    0.02448    0.01474    0.01280
 33 Cu   -0.01367   -0.00890   -0.07676
 34 Cu   -0.00095   -0.00233    0.00172
 35 Cu   -0.00163   -0.00412   -0.00134
 36 Cu   -0.00338   -0.00655   -0.00181
 37 Cu   -0.00630   -0.00931   -0.00827
 38 Cu   -0.00000    0.00658    0.05246
 39 Cu   -0.00586   -0.00549    0.04314
 40 Cu    0.00182   -0.01175   -0.01943
 41 Cu    0.01614   -0.03656    0.00406
 42 Cu    0.02311    0.05311   -0.05088
 43 Cu   -0.00026   -0.00146   -0.00353
 44 Cu   -0.00069   -0.00024   -0.00093
 45 Cu    0.00248   -0.00287   -0.00123
 46 Cu   -0.00039    0.00099   -0.00364
 47 Cu   -0.00296   -0.00361   -0.00232
 48 H    -0.01579    0.02969   -0.00587
 49 H    -0.06798   -0.01084   -0.12067
 50 H     0.00763   -0.00455   -0.00165
 51 H    -0.00639    0.02006    0.02528
 52 H    -0.07858   -0.02074   -0.02510
 53 H    -0.00241   -0.00518    0.00261
 54 H     0.00245   -0.00790    0.04076
 55 H     0.00359    0.00230   -0.00688
 56 H    -0.00368    0.03242    0.00201
 57 H     0.00794   -0.01650   -0.00238
 58 H     0.00954    0.00689    0.00287
 59 H    -0.00907   -0.00214    0.00164
 60 H    -0.00514    0.00124    0.02960
 61 H    -0.00540   -0.00840    0.00671
 62 H    -0.00003   -0.00484    0.01381
 63 H     0.00380   -0.00307    0.00267
 64 H     0.00883   -0.00395    0.00944
 65 O     0.08488   -0.03149    0.14740
 66 O     0.01507    0.00786    0.01627
 67 O    -0.00731    0.00493   -0.01805
 68 O    -0.00959   -0.00581   -0.01049
 69 O    -0.02098    0.02446    0.00551
 70 O     0.01342    0.00397   -0.03312
 71 O    -0.01712    0.02167   -0.03634
 72 O     0.01708    0.01555    0.01039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186367    1.495316   14.199253    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465155    3.716468   14.173882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745642    1.490269   14.190769    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029762    3.715485   14.206782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352444    4.463053   16.280980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046886    2.225011   16.308759    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.769000    4.462705   16.362454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465548    2.230915   16.311487    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746224    5.925494   14.221404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033887    8.163755   14.185907    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314724    5.937430   14.196378    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595429    8.163893   14.186475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.619055    6.688528   16.286630    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322562    8.908017   16.287077    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045089    6.686551   16.283373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306747    1.491428   14.195159    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613503    3.712787   14.194825    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200974    4.451986   16.298222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595093    2.226562   16.272834    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179569    5.935085   14.202812    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459677    8.165234   14.181863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752960    8.902129   16.259259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464762    6.702855   16.284326    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181886    8.916448   16.261779    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300923    1.229556   20.062510    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120978    2.086050   19.076565    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846694    2.101089   20.878058    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914836    4.272435   19.801360    ( 0.0000,  0.0000,  0.0000)
  52 H      3.034262    3.362836   17.369316    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652308    3.572334   20.085186    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851754    4.733747   19.055299    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498376    1.295000   20.760540    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236732    3.430170   20.100730    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432604    5.898638   20.831471    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707988    6.621546   20.957037    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802092    8.684849   20.051592    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000469    8.752506   19.026284    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594904    7.834597   20.450334    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970755    8.472300   18.986694    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677350    5.581800   20.369163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587579    7.164524   20.571633    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484230    2.110346   19.994879    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886861    4.230548   19.566984    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097824    8.681632   19.944567    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868106    2.179118   21.044637    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008904    6.772697   21.070283    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821127    8.696208   19.995244    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112480    4.472384   19.971986    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123892    6.362890   20.825993    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:29  -5.02   +inf  -266.259998    2             
iter:   2  02:25:34  -6.19  -4.05  -266.259137    2             
iter:   3  02:26:39  -5.75  -4.19  -266.258679    2             
iter:   4  02:27:45  -6.13  -4.30  -266.258677    2             
iter:   5  02:28:50  -6.71  -4.41  -266.258629    2             
iter:   6  02:29:55  -7.06  -4.76  -266.258611    2             
iter:   7  02:31:01  -6.90  -4.85  -266.258597    2             
iter:   8  02:32:06  -7.39  -5.00  -266.258609    2             
iter:   9  02:33:12  -7.36  -5.07  -266.258600    2             
iter:  10  02:34:17  -8.36  -5.33  -266.258600    2             

Converged after 10 iterations.

Dipole moment: (30.896131, 27.957404, -1.051704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.570373
Potential:     +456.511716
External:        +0.000000
XC:            -124.824143
Entropy (-ST):   -0.541950
Local:          +10.895175
--------------------------
Free energy:   -266.529575
Extrapolated:  -266.258600

Fermi level: -3.19044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46131    0.23438
  0   295     -3.35473    0.20948
  0   296     -3.32444    0.19812
  0   297     -3.21268    0.13884

  1   294     -3.58684    0.24534
  1   295     -3.47036    0.23566
  1   296     -3.41507    0.22608
  1   297     -3.28012    0.17757



Forces in eV/Ang:
  0 Cu    0.00879    0.00578    0.04500
  1 Cu   -0.00094   -0.00817    0.04906
  2 Cu   -0.00918    0.00391    0.04088
  3 Cu   -0.00380   -0.00469    0.04480
  4 Cu    0.04692   -0.00008   -0.05120
  5 Cu    0.00057    0.00969   -0.07308
  6 Cu    0.00919    0.03410   -0.00367
  7 Cu    0.00415    0.00206   -0.05494
  8 Cu   -0.00126   -0.00366   -0.00127
  9 Cu   -0.00037   -0.00173   -0.00097
 10 Cu   -0.00082   -0.00404   -0.00611
 11 Cu   -0.00227   -0.00243   -0.00105
 12 Cu   -0.00245   -0.00472   -0.00187
 13 Cu   -0.00780   -0.00745   -0.00668
 14 Cu    0.00292   -0.01112    0.00696
 15 Cu   -0.00134   -0.01443   -0.00943
 16 Cu   -0.00055    0.01438    0.03311
 17 Cu   -0.00600    0.00451    0.04073
 18 Cu    0.00047    0.00553    0.05208
 19 Cu    0.01167    0.00275    0.04030
 20 Cu    0.00620   -0.01123   -0.04122
 21 Cu   -0.00835    0.00921   -0.00696
 22 Cu    0.01121    0.01514    0.00109
 23 Cu   -0.00139   -0.00482    0.00246
 24 Cu    0.00038   -0.00316   -0.00083
 25 Cu   -0.00013   -0.00298   -0.00262
 26 Cu   -0.00023   -0.00394   -0.00095
 27 Cu   -0.00014   -0.00683    0.00001
 28 Cu    0.00006   -0.00798    0.00017
 29 Cu   -0.00292   -0.00698   -0.00100
 30 Cu    0.00178   -0.00719    0.04457
 31 Cu    0.00633   -0.00802    0.03406
 32 Cu    0.02382    0.01439    0.01312
 33 Cu   -0.01381   -0.00971   -0.07618
 34 Cu   -0.00003   -0.00376   -0.00267
 35 Cu    0.00066   -0.00372   -0.00108
 36 Cu   -0.00861   -0.00140   -0.00899
 37 Cu   -0.00564   -0.00706   -0.00124
 38 Cu   -0.00000    0.00660    0.05295
 39 Cu   -0.00543   -0.00534    0.04431
 40 Cu    0.00188   -0.01081   -0.02027
 41 Cu    0.01678   -0.03584    0.00396
 42 Cu    0.02367    0.05334   -0.05042
 43 Cu    0.00082   -0.00361   -0.00008
 44 Cu   -0.00021   -0.00226   -0.00102
 45 Cu   -0.00016   -0.00661   -0.00183
 46 Cu   -0.00114   -0.00215   -0.00357
 47 Cu   -0.00320   -0.00704   -0.00122
 48 H     0.00139   -0.00135   -0.00126
 49 H    -0.02015   -0.00840   -0.00008
 50 H     0.00053   -0.00218   -0.00122
 51 H     0.00442    0.01940    0.02261
 52 H    -0.08501   -0.01244   -0.02447
 53 H     0.00104    0.00130    0.00225
 54 H    -0.00413   -0.00085    0.00668
 55 H     0.00177   -0.00052   -0.00978
 56 H     0.00175    0.02738    0.00896
 57 H     0.00134   -0.00085    0.00137
 58 H     0.00222    0.00681    0.00139
 59 H    -0.00096   -0.00049    0.00004
 60 H     0.00065    0.00421    0.00225
 61 H    -0.00400   -0.00506    0.00443
 62 H     0.00010   -0.00738    0.00201
 63 H     0.00812    0.00250    0.00586
 64 H     0.00782    0.00031    0.00816
 65 O     0.01357   -0.00360    0.01498
 66 O     0.00308    0.01853    0.01506
 67 O    -0.00158   -0.00089   -0.00478
 68 O    -0.00000   -0.00268   -0.00934
 69 O    -0.00175    0.00730    0.00220
 70 O    -0.00056    0.00036   -0.00068
 71 O    -0.01073    0.00768    0.00245
 72 O     0.01098    0.00351    0.00669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186330    1.495260   14.199261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465120    3.716423   14.173898    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745610    1.490215   14.190684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029718    3.715437   14.206728    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352304    4.462996   16.280918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046618    2.224993   16.308820    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768964    4.462520   16.362546    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465496    2.230735   16.311404    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746184    5.925417   14.221411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033870    8.163740   14.185918    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314693    5.937392   14.196318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595408    8.163846   14.186479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618958    6.688493   16.286620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322494    8.907981   16.287088    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045007    6.686507   16.283318    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306679    1.491400   14.195209    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613421    3.712715   14.194780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200679    4.452005   16.297979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594950    2.226455   16.272778    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179538    5.935067   14.202740    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459639    8.165238   14.181849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752925    8.902077   16.259260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464685    6.702849   16.284221    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181777    8.916382   16.261781    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300790    1.229842   20.062485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120172    2.085880   19.075481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846730    2.101128   20.877953    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914847    4.272425   19.801285    ( 0.0000,  0.0000,  0.0000)
  52 H      3.034902    3.362287   17.369189    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652457    3.572303   20.085197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851760    4.733681   19.055722    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498425    1.295048   20.760360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236735    3.430410   20.100488    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432665    5.898411   20.831475    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708047    6.621565   20.957071    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802030    8.684802   20.051630    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000472    8.752619   19.026616    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594817    7.834525   20.450405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970765    8.472198   18.986841    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677446    5.581747   20.368966    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587606    7.164380   20.571738    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485171    2.110056   19.996411    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887059    4.230349   19.566760    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097745    8.681679   19.944348    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867981    2.179096   21.044377    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008610    6.772921   21.070337    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821264    8.696250   19.994976    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112377    4.472648   19.971607    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123930    6.362911   20.826151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:36:01  -5.59   +inf  -266.258692    3             
iter:   2  02:37:06  -6.11  -3.95  -266.258624    2             
iter:   3  02:38:12  -6.87  -4.03  -266.258447    2             
iter:   4  02:39:17  -6.34  -4.39  -266.258389    3             
iter:   5  02:40:23  -7.11  -4.48  -266.258388    2             
iter:   6  02:41:28  -7.11  -4.70  -266.258379    2             
iter:   7  02:42:34  -7.49  -4.89  -266.258365    2             

Converged after 7 iterations.

Dipole moment: (30.927979, 27.961197, -1.051464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.526875
Potential:     +456.466540
External:        +0.000000
XC:            -124.822338
Entropy (-ST):   -0.541963
Local:          +10.895289
--------------------------
Free energy:   -266.529347
Extrapolated:  -266.258365

Fermi level: -3.19063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46154    0.23439
  0   295     -3.35494    0.20949
  0   296     -3.32460    0.19811
  0   297     -3.21294    0.13889

  1   294     -3.58705    0.24534
  1   295     -3.47058    0.23566
  1   296     -3.41523    0.22608
  1   297     -3.28027    0.17755



Forces in eV/Ang:
  0 Cu    0.00917    0.00619    0.04380
  1 Cu   -0.00077   -0.00884    0.04801
  2 Cu   -0.00929    0.00437    0.03962
  3 Cu   -0.00363   -0.00526    0.04372
  4 Cu    0.04697   -0.00065   -0.05193
  5 Cu    0.00079    0.00986   -0.07405
  6 Cu    0.00895    0.03327   -0.00480
  7 Cu    0.00416    0.00204   -0.05629
  8 Cu   -0.00021   -0.00326   -0.00258
  9 Cu    0.00006   -0.00145   -0.00070
 10 Cu   -0.00120   -0.00368   -0.00641
 11 Cu   -0.00317   -0.00202   -0.00105
 12 Cu   -0.00316   -0.00422   -0.00177
 13 Cu   -0.00712   -0.00672   -0.00679
 14 Cu    0.00197   -0.00854    0.00513
 15 Cu   -0.00171   -0.01225   -0.01041
 16 Cu   -0.00073    0.01387    0.03177
 17 Cu   -0.00632    0.00508    0.03934
 18 Cu    0.00074    0.00513    0.05075
 19 Cu    0.01175    0.00335    0.03899
 20 Cu    0.00583   -0.01049   -0.04230
 21 Cu   -0.00853    0.00917   -0.00771
 22 Cu    0.01109    0.01493    0.00042
 23 Cu   -0.00167   -0.00454    0.00323
 24 Cu   -0.00038   -0.00389   -0.00149
 25 Cu   -0.00053   -0.00274   -0.00226
 26 Cu   -0.00006   -0.00453   -0.00184
 27 Cu    0.00023   -0.00750   -0.00168
 28 Cu   -0.00026   -0.00835   -0.00041
 29 Cu   -0.00379   -0.00817   -0.00231
 30 Cu    0.00152   -0.00678    0.04326
 31 Cu    0.00599   -0.00860    0.03287
 32 Cu    0.02349    0.01456    0.01198
 33 Cu   -0.01371   -0.01033   -0.07683
 34 Cu   -0.00069   -0.00376   -0.00472
 35 Cu    0.00128   -0.00306   -0.00183
 36 Cu   -0.00638   -0.00099   -0.00998
 37 Cu   -0.00551   -0.00601    0.00100
 38 Cu   -0.00009    0.00617    0.05149
 39 Cu   -0.00518   -0.00474    0.04294
 40 Cu    0.00193   -0.01017   -0.02096
 41 Cu    0.01708   -0.03523    0.00347
 42 Cu    0.02394    0.05310   -0.05063
 43 Cu    0.00159   -0.00337    0.00059
 44 Cu    0.00038   -0.00298   -0.00092
 45 Cu   -0.00094   -0.00768   -0.00446
 46 Cu   -0.00040   -0.00357   -0.00484
 47 Cu   -0.00201   -0.00766   -0.00267
 48 H     0.02112   -0.03063    0.00446
 49 H     0.02850   -0.00434    0.12295
 50 H    -0.00449   -0.00226    0.00077
 51 H     0.01296    0.01934    0.02012
 52 H    -0.08414   -0.01370   -0.02420
 53 H     0.00421    0.00596    0.00195
 54 H    -0.01433    0.00930   -0.02811
 55 H    -0.00029   -0.00570   -0.01162
 56 H     0.00648    0.01671    0.01534
 57 H    -0.00773    0.01780    0.00615
 58 H    -0.00710    0.00654    0.00041
 59 H     0.00546   -0.00021   -0.00143
 60 H     0.00511    0.00581   -0.02369
 61 H    -0.00319   -0.00189    0.00223
 62 H    -0.00153   -0.01071   -0.01159
 63 H     0.01155    0.00787    0.00941
 64 H     0.00580    0.00422    0.00732
 65 O    -0.05946    0.02853   -0.11677
 66 O    -0.01099    0.03165    0.01270
 67 O     0.00266   -0.00618    0.01064
 68 O     0.00907    0.00216   -0.00741
 69 O     0.01969   -0.01124   -0.00157
 70 O    -0.01338   -0.00232    0.02746
 71 O    -0.00356   -0.00731    0.03904
 72 O     0.00722   -0.00729    0.00265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186328    1.495256   14.199258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465115    3.716421   14.173902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745605    1.490210   14.190672    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029708    3.715434   14.206722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352287    4.462993   16.280915    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046584    2.224997   16.308833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768959    4.462505   16.362550    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465493    2.230719   16.311393    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746176    5.925409   14.221416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033865    8.163735   14.185915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314688    5.937389   14.196313    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595405    8.163840   14.186476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618950    6.688484   16.286616    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322485    8.907973   16.287090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044991    6.686495   16.283311    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306670    1.491396   14.195205    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613415    3.712709   14.194774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200648    4.452013   16.297944    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594936    2.226449   16.272784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179538    5.935064   14.202738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459637    8.165235   14.181847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752917    8.902065   16.259253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464677    6.702842   16.284207    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181768    8.916370   16.261779    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300840    1.229772   20.062501    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120250    2.085874   19.075782    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846715    2.101134   20.877946    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914880    4.272423   19.801268    ( 0.0000,  0.0000,  0.0000)
  52 H      3.034971    3.362232   17.369177    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652484    3.572317   20.085197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851730    4.733706   19.055650    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498423    1.295037   20.760334    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236752    3.430405   20.100484    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432643    5.898447   20.831491    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708024    6.621566   20.957071    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802047    8.684800   20.051629    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000489    8.752638   19.026561    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594811    7.834528   20.450405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970762    8.472177   18.986813    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677468    5.581760   20.368956    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587603    7.164378   20.571746    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485024    2.110131   19.996126    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887034    4.230369   19.566728    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097752    8.681666   19.944375    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867999    2.179108   21.044354    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008650    6.772883   21.070331    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821234    8.696244   19.995047    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112390    4.472626   19.971694    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123919    6.362875   20.826155    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:18  -5.73   +inf  -266.259214    2             
iter:   2  02:46:23  -5.79  -3.85  -266.258826    2             
iter:   3  02:47:29  -6.55  -4.01  -266.258521    2             
iter:   4  02:48:34  -6.90  -4.61  -266.258472    2             
iter:   5  02:49:40  -7.28  -4.90  -266.258463    2             
iter:   6  02:50:45  -8.21  -5.20  -266.258459    2             

Converged after 6 iterations.

Dipole moment: (30.925363, 27.962436, -1.051871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.521586
Potential:     +456.461369
External:        +0.000000
XC:            -124.825455
Entropy (-ST):   -0.541949
Local:          +10.898188
--------------------------
Free energy:   -266.529433
Extrapolated:  -266.258459

Fermi level: -3.19052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46137    0.23438
  0   295     -3.35482    0.20949
  0   296     -3.32452    0.19812
  0   297     -3.21283    0.13888

  1   294     -3.58693    0.24534
  1   295     -3.47045    0.23566
  1   296     -3.41512    0.22608
  1   297     -3.28019    0.17757



Forces in eV/Ang:
  0 Cu    0.00906    0.00591    0.04514
  1 Cu   -0.00075   -0.00849    0.04929
  2 Cu   -0.00932    0.00411    0.04098
  3 Cu   -0.00378   -0.00493    0.04490
  4 Cu    0.04693   -0.00038   -0.05134
  5 Cu    0.00064    0.00974   -0.07332
  6 Cu    0.00910    0.03356   -0.00392
  7 Cu    0.00425    0.00194   -0.05537
  8 Cu   -0.00103   -0.00330   -0.00183
  9 Cu   -0.00043   -0.00176   -0.00089
 10 Cu   -0.00105   -0.00372   -0.00623
 11 Cu   -0.00258   -0.00237   -0.00076
 12 Cu   -0.00278   -0.00444   -0.00307
 13 Cu   -0.00797   -0.00694   -0.00829
 14 Cu    0.00280   -0.01001    0.00531
 15 Cu   -0.00138   -0.01328   -0.01025
 16 Cu   -0.00063    0.01417    0.03314
 17 Cu   -0.00622    0.00479    0.04066
 18 Cu    0.00065    0.00541    0.05204
 19 Cu    0.01176    0.00302    0.04031
 20 Cu    0.00599   -0.01081   -0.04150
 21 Cu   -0.00844    0.00921   -0.00712
 22 Cu    0.01112    0.01500    0.00102
 23 Cu   -0.00157   -0.00466    0.00257
 24 Cu    0.00005   -0.00356   -0.00157
 25 Cu   -0.00012   -0.00297   -0.00248
 26 Cu   -0.00021   -0.00406   -0.00147
 27 Cu   -0.00003   -0.00738   -0.00070
 28 Cu   -0.00020   -0.00836   -0.00168
 29 Cu   -0.00298   -0.00766   -0.00162
 30 Cu    0.00166   -0.00705    0.04468
 31 Cu    0.00611   -0.00827    0.03420
 32 Cu    0.02353    0.01447    0.01306
 33 Cu   -0.01383   -0.01005   -0.07597
 34 Cu   -0.00017   -0.00368   -0.00350
 35 Cu    0.00099   -0.00346   -0.00118
 36 Cu   -0.00790   -0.00126   -0.00978
 37 Cu   -0.00530   -0.00622   -0.00537
 38 Cu   -0.00010    0.00645    0.05278
 39 Cu   -0.00529   -0.00508    0.04420
 40 Cu    0.00183   -0.01049   -0.02035
 41 Cu    0.01699   -0.03555    0.00405
 42 Cu    0.02380    0.05319   -0.05015
 43 Cu    0.00100   -0.00356    0.00010
 44 Cu    0.00001   -0.00269   -0.00129
 45 Cu   -0.00059   -0.00653   -0.00234
 46 Cu   -0.00116   -0.00299   -0.00406
 47 Cu   -0.00268   -0.00725   -0.00281
 48 H     0.01724   -0.02457    0.00324
 49 H     0.01913   -0.00387    0.09930
 50 H    -0.00284   -0.00242    0.00065
 51 H     0.01106    0.01954    0.02036
 52 H    -0.08434   -0.01357   -0.02402
 53 H     0.00334    0.00415    0.00232
 54 H    -0.01207    0.00733   -0.02156
 55 H    -0.00020   -0.00469   -0.01097
 56 H     0.00559    0.01741    0.01479
 57 H    -0.00610    0.01513    0.00523
 58 H    -0.00551    0.00661    0.00030
 59 H     0.00383   -0.00014   -0.00144
 60 H     0.00365    0.00524   -0.01848
 61 H    -0.00308   -0.00232    0.00228
 62 H    -0.00109   -0.01036   -0.00976
 63 H     0.01075    0.00681    0.00889
 64 H     0.00636    0.00369    0.00720
 65 O    -0.05387    0.02529   -0.10448
 66 O    -0.01093    0.03079    0.01154
 67 O     0.00013   -0.00363    0.01056
 68 O     0.00649    0.00193   -0.00693
 69 O     0.01780   -0.01049   -0.00167
 70 O    -0.01208   -0.00154    0.02402
 71 O    -0.00353   -0.00657    0.03540
 72 O     0.00900   -0.00551    0.00266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186320    1.495247   14.199254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465105    3.716416   14.173909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745593    1.490200   14.190648    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029690    3.715426   14.206710    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352254    4.462986   16.280906    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046513    2.225005   16.308854    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768951    4.462471   16.362560    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465487    2.230683   16.311372    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746161    5.925392   14.221425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033856    8.163726   14.185911    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314679    5.937381   14.196303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595399    8.163828   14.186471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618934    6.688465   16.286612    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322469    8.907956   16.287089    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044962    6.686474   16.283299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306655    1.491388   14.195201    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613404    3.712696   14.194763    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200580    4.452029   16.297872    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594907    2.226434   16.272779    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179535    5.935057   14.202731    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459632    8.165229   14.181844    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752901    8.902045   16.259245    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464660    6.702830   16.284181    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181748    8.916347   16.261774    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300931    1.229645   20.062530    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120384    2.085864   19.076325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846688    2.101146   20.877933    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914941    4.272419   19.801234    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035110    3.362122   17.369155    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652537    3.572341   20.085198    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851675    4.733750   19.055521    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498421    1.295018   20.760281    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236785    3.430397   20.100475    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432603    5.898512   20.831520    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707981    6.621569   20.957070    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802077    8.684795   20.051627    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000518    8.752675   19.026466    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594799    7.834533   20.450405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970757    8.472134   18.986759    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677512    5.581783   20.368935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587598    7.164372   20.571762    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484744    2.110272   19.995582    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886984    4.230407   19.566660    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097760    8.681646   19.944429    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868028    2.179132   21.044311    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008724    6.772808   21.070317    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821177    8.696235   19.995182    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112417    4.472584   19.971858    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123901    6.362807   20.826162    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:19  -6.19   +inf  -266.258643    2             
iter:   2  02:55:25  -7.49  -4.54  -266.258606    2             
iter:   3  02:56:30  -6.51  -4.69  -266.258580    2             
iter:   4  02:57:36  -7.71  -4.76  -266.258577    2             

Converged after 4 iterations.

Dipole moment: (30.919744, 27.964707, -1.052297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.510349
Potential:     +456.453307
External:        +0.000000
XC:            -124.830710
Entropy (-ST):   -0.541933
Local:          +10.900141
--------------------------
Free energy:   -266.529544
Extrapolated:  -266.258577

Fermi level: -3.19044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46127    0.23438
  0   295     -3.35472    0.20948
  0   296     -3.32443    0.19812
  0   297     -3.21276    0.13889

  1   294     -3.58683    0.24534
  1   295     -3.47036    0.23566
  1   296     -3.41504    0.22608
  1   297     -3.28013    0.17758



Forces in eV/Ang:
  0 Cu    0.00931    0.00622    0.04611
  1 Cu   -0.00059   -0.00885    0.05033
  2 Cu   -0.00946    0.00443    0.04194
  3 Cu   -0.00372   -0.00523    0.04596
  4 Cu    0.04699   -0.00079   -0.05013
  5 Cu    0.00075    0.00993   -0.07214
  6 Cu    0.00902    0.03318   -0.00320
  7 Cu    0.00428    0.00205   -0.05464
  8 Cu   -0.00031   -0.00336   -0.00193
  9 Cu   -0.00004   -0.00174   -0.00003
 10 Cu   -0.00133   -0.00357   -0.00559
 11 Cu   -0.00301   -0.00223   -0.00016
 12 Cu   -0.00343   -0.00354   -0.00194
 13 Cu   -0.00856   -0.00658   -0.00718
 14 Cu    0.00297   -0.00853    0.00544
 15 Cu   -0.00075   -0.01317   -0.01019
 16 Cu   -0.00066    0.01389    0.03409
 17 Cu   -0.00646    0.00509    0.04157
 18 Cu    0.00084    0.00517    0.05299
 19 Cu    0.01194    0.00334    0.04116
 20 Cu    0.00597   -0.01044   -0.04065
 21 Cu   -0.00836    0.00902   -0.00604
 22 Cu    0.01106    0.01480    0.00219
 23 Cu   -0.00173   -0.00448    0.00358
 24 Cu   -0.00046   -0.00386   -0.00084
 25 Cu   -0.00008   -0.00294   -0.00148
 26 Cu    0.00018   -0.00457   -0.00099
 27 Cu    0.00024   -0.00755   -0.00045
 28 Cu   -0.00052   -0.00916   -0.00077
 29 Cu   -0.00337   -0.00799   -0.00087
 30 Cu    0.00155   -0.00679    0.04548
 31 Cu    0.00589   -0.00855    0.03522
 32 Cu    0.02337    0.01459    0.01370
 33 Cu   -0.01384   -0.01035   -0.07472
 34 Cu   -0.00057   -0.00364   -0.00392
 35 Cu    0.00114   -0.00293   -0.00104
 36 Cu   -0.00701   -0.00022   -0.00986
 37 Cu   -0.00501   -0.00594   -0.00290
 38 Cu   -0.00027    0.00621    0.05372
 39 Cu   -0.00522   -0.00476    0.04509
 40 Cu    0.00171   -0.01017   -0.01925
 41 Cu    0.01711   -0.03517    0.00502
 42 Cu    0.02377    0.05297   -0.04873
 43 Cu    0.00122   -0.00329    0.00118
 44 Cu    0.00018   -0.00288   -0.00013
 45 Cu   -0.00125   -0.00709   -0.00246
 46 Cu   -0.00084   -0.00313   -0.00336
 47 Cu   -0.00154   -0.00816   -0.00244
 48 H     0.00865   -0.01247   -0.00071
 49 H     0.00082   -0.00451    0.05580
 50 H    -0.00031   -0.00208   -0.00077
 51 H     0.00758    0.01984    0.02112
 52 H    -0.08384   -0.01412   -0.02399
 53 H     0.00137    0.00117    0.00262
 54 H    -0.00887    0.00358   -0.00920
 55 H     0.00071   -0.00275   -0.01063
 56 H     0.00485    0.01954    0.01318
 57 H    -0.00319    0.00931    0.00401
 58 H    -0.00244    0.00625    0.00061
 59 H     0.00079   -0.00030   -0.00046
 60 H     0.00179    0.00485   -0.00855
 61 H    -0.00303   -0.00323    0.00292
 62 H    -0.00065   -0.00942   -0.00548
 63 H     0.00959    0.00444    0.00741
 64 H     0.00693    0.00207    0.00774
 65 O    -0.04449    0.02132   -0.08455
 66 O    -0.00893    0.02948    0.01084
 67 O    -0.00131   -0.00234    0.00899
 68 O     0.00534    0.00223   -0.00788
 69 O     0.01536   -0.00792   -0.00080
 70 O    -0.00995   -0.00108    0.01924
 71 O    -0.00473   -0.00488    0.02974
 72 O     0.00966   -0.00369    0.00284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186309    1.495234   14.199247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465088    3.716407   14.173923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745575    1.490183   14.190614    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029660    3.715414   14.206694    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352199    4.462977   16.280893    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046396    2.225018   16.308889    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768939    4.462419   16.362576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465480    2.230624   16.311339    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746137    5.925365   14.221441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033842    8.163710   14.185906    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314666    5.937368   14.196290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595391    8.163809   14.186466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618910    6.688434   16.286608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322442    8.907926   16.287090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044914    6.686440   16.283284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306630    1.491375   14.195196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613386    3.712677   14.194747    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200473    4.452057   16.297759    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594863    2.226413   16.272770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179531    5.935046   14.202722    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459623    8.165220   14.181841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752874    8.902012   16.259235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464634    6.702810   16.284142    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181718    8.916308   16.261767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301040    1.229495   20.062560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120519    2.085845   19.077002    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846658    2.101166   20.877908    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915022    4.272415   19.801184    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035331    3.361945   17.369119    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652613    3.572366   20.085202    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851602    4.733805   19.055369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498420    1.294997   20.760201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236833    3.430392   20.100455    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432552    5.898592   20.831561    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707925    6.621571   20.957070    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802111    8.684786   20.051627    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000557    8.752732   19.026356    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594780    7.834538   20.450408    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970752    8.472071   18.986692    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677575    5.581809   20.368896    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587593    7.164357   20.571788    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484339    2.110478   19.994807    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886912    4.230462   19.566547    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097763    8.681622   19.944510    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868067    2.179172   21.044239    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008830    6.772699   21.070298    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821095    8.696223   19.995374    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112455    4.472524   19.972094    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123877    6.362708   20.826174    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:03:20  -5.37   +inf  -266.260286    3             
iter:   2  03:04:25  -5.29  -3.64  -266.259765    2             
iter:   3  03:05:31  -6.21  -3.71  -266.258639    2             
iter:   4  03:06:36  -6.38  -4.61  -266.258593    2             
iter:   5  03:07:42  -7.12  -4.94  -266.258588    2             
iter:   6  03:08:47  -7.60  -4.96  -266.258574    2             

Converged after 6 iterations.

Dipole moment: (30.913740, 27.967846, -1.050819) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.482484
Potential:     +456.433081
External:        +0.000000
XC:            -124.837509
Entropy (-ST):   -0.541961
Local:          +10.899319
--------------------------
Free energy:   -266.529555
Extrapolated:  -266.258574

Fermi level: -3.19027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46122    0.23440
  0   295     -3.35458    0.20949
  0   296     -3.32425    0.19811
  0   297     -3.21257    0.13888

  1   294     -3.58670    0.24534
  1   295     -3.47025    0.23567
  1   296     -3.41487    0.22607
  1   297     -3.27990    0.17754



Forces in eV/Ang:
  0 Cu    0.00906    0.00554    0.04345
  1 Cu   -0.00067   -0.00821    0.04768
  2 Cu   -0.00933    0.00376    0.03929
  3 Cu   -0.00386   -0.00463    0.04318
  4 Cu    0.04692   -0.00019   -0.05258
  5 Cu    0.00038    0.00984   -0.07458
  6 Cu    0.00933    0.03365   -0.00486
  7 Cu    0.00458    0.00199   -0.05653
  8 Cu   -0.00129   -0.00305   -0.00188
  9 Cu   -0.00074   -0.00232   -0.00129
 10 Cu   -0.00092   -0.00353   -0.00600
 11 Cu   -0.00197   -0.00279   -0.00098
 12 Cu   -0.00246   -0.00424   -0.00374
 13 Cu   -0.00771   -0.00767   -0.00954
 14 Cu    0.00194   -0.00951    0.00526
 15 Cu   -0.00197   -0.01272   -0.01014
 16 Cu   -0.00056    0.01447    0.03143
 17 Cu   -0.00619    0.00448    0.03891
 18 Cu    0.00062    0.00573    0.05018
 19 Cu    0.01177    0.00274    0.03848
 20 Cu    0.00611   -0.01095   -0.04287
 21 Cu   -0.00824    0.00920   -0.00870
 22 Cu    0.01106    0.01487   -0.00032
 23 Cu   -0.00130   -0.00472    0.00215
 24 Cu    0.00059   -0.00317   -0.00173
 25 Cu    0.00020   -0.00296   -0.00277
 26 Cu   -0.00042   -0.00375   -0.00162
 27 Cu   -0.00014   -0.00689   -0.00035
 28 Cu   -0.00031   -0.00846   -0.00219
 29 Cu   -0.00248   -0.00712   -0.00127
 30 Cu    0.00168   -0.00736    0.04313
 31 Cu    0.00611   -0.00797    0.03266
 32 Cu    0.02341    0.01463    0.01222
 33 Cu   -0.01414   -0.00990   -0.07702
 34 Cu   -0.00004   -0.00350   -0.00347
 35 Cu    0.00083   -0.00379   -0.00157
 36 Cu   -0.00715   -0.00161   -0.00882
 37 Cu   -0.00478   -0.00632   -0.00776
 38 Cu   -0.00014    0.00676    0.05099
 39 Cu   -0.00532   -0.00537    0.04223
 40 Cu    0.00160   -0.01065   -0.02177
 41 Cu    0.01707   -0.03579    0.00259
 42 Cu    0.02364    0.05307   -0.05176
 43 Cu    0.00045   -0.00349   -0.00044
 44 Cu   -0.00030   -0.00226   -0.00148
 45 Cu   -0.00055   -0.00631   -0.00175
 46 Cu   -0.00144   -0.00289   -0.00301
 47 Cu   -0.00256   -0.00709   -0.00277
 48 H    -0.00091    0.00299   -0.00210
 49 H    -0.02409   -0.00749   -0.00920
 50 H     0.00234   -0.00224   -0.00079
 51 H     0.00188    0.02020    0.02236
 52 H    -0.08396   -0.01444   -0.02375
 53 H    -0.00024   -0.00100    0.00285
 54 H    -0.00331   -0.00107    0.00846
 55 H     0.00117   -0.00044   -0.00954
 56 H     0.00308    0.02311    0.01073
 57 H     0.00095    0.00049    0.00141
 58 H     0.00179    0.00656    0.00114
 59 H    -0.00289   -0.00035   -0.00019
 60 H    -0.00074    0.00379    0.00579
 61 H    -0.00320   -0.00421    0.00360
 62 H     0.00026   -0.00775    0.00094
 63 H     0.00753    0.00135    0.00545
 64 H     0.00800    0.00047    0.00818
 65 O     0.01239   -0.00562    0.01563
 66 O     0.00115    0.02377    0.01454
 67 O    -0.00365   -0.00033   -0.00041
 68 O    -0.00145   -0.00161   -0.00617
 69 O     0.00118    0.00527    0.00169
 70 O     0.00095   -0.00011   -0.00262
 71 O    -0.00857    0.00756    0.00286
 72 O     0.01140    0.00473    0.00529

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186308    1.495233   14.199247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465087    3.716406   14.173924    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745573    1.490182   14.190611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029658    3.715413   14.206692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352196    4.462976   16.280891    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046387    2.225018   16.308891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768938    4.462415   16.362578    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465479    2.230620   16.311337    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746135    5.925363   14.221442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033841    8.163710   14.185905    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314666    5.937367   14.196289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595391    8.163808   14.186465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618908    6.688432   16.286608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322439    8.907924   16.287089    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044911    6.686437   16.283283    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306629    1.491374   14.195195    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613384    3.712675   14.194745    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200464    4.452058   16.297751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594860    2.226411   16.272766    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179530    5.935045   14.202721    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459622    8.165219   14.181840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752872    8.902010   16.259234    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464631    6.702809   16.284140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181716    8.916306   16.261767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301039    1.229498   20.062560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120506    2.085842   19.076996    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846658    2.101167   20.877905    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915023    4.272415   19.801181    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035348    3.361931   17.369116    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652617    3.572365   20.085202    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851601    4.733805   19.055373    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498420    1.294997   20.760195    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236835    3.430395   20.100452    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432552    5.898591   20.831562    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707925    6.621571   20.957070    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802110    8.684786   20.051627    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000558    8.752735   19.026360    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594778    7.834537   20.450409    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970753    8.472067   18.986693    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677578    5.581808   20.368891    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587593    7.164354   20.571791    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484346    2.110476   19.994817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886913    4.230462   19.566540    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097761    8.681622   19.944510    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868065    2.179172   21.044234    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008828    6.772699   21.070299    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821097    8.696223   19.995373    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112455    4.472527   19.972093    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123877    6.362706   20.826177    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:37  -5.53   +inf  -266.260196    2             
iter:   2  03:13:42  -5.37  -3.67  -266.259477    2             
iter:   3  03:14:48  -6.21  -3.79  -266.258639    2             
iter:   4  03:15:53  -6.98  -4.74  -266.258593    2             
iter:   5  03:16:59  -7.22  -4.99  -266.258580    2             
iter:   6  03:18:04  -8.14  -5.52  -266.258579    2             

Converged after 6 iterations.

Dipole moment: (30.913976, 27.968188, -1.051377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.539234
Potential:     +456.486145
External:        +0.000000
XC:            -124.831248
Entropy (-ST):   -0.541943
Local:          +10.896730
--------------------------
Free energy:   -266.529550
Extrapolated:  -266.258579

Fermi level: -3.19017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46105    0.23439
  0   295     -3.35444    0.20948
  0   296     -3.32416    0.19812
  0   297     -3.21244    0.13886

  1   294     -3.58659    0.24534
  1   295     -3.47012    0.23566
  1   296     -3.41476    0.22607
  1   297     -3.27984    0.17756



Forces in eV/Ang:
  0 Cu    0.00898    0.00571    0.04507
  1 Cu   -0.00078   -0.00834    0.04914
  2 Cu   -0.00926    0.00390    0.04090
  3 Cu   -0.00379   -0.00480    0.04480
  4 Cu    0.04683   -0.00021   -0.05140
  5 Cu    0.00049    0.00962   -0.07339
  6 Cu    0.00915    0.03367   -0.00401
  7 Cu    0.00433    0.00184   -0.05543
  8 Cu   -0.00129   -0.00336   -0.00176
  9 Cu   -0.00056   -0.00194   -0.00117
 10 Cu   -0.00089   -0.00383   -0.00609
 11 Cu   -0.00221   -0.00252   -0.00080
 12 Cu   -0.00264   -0.00552   -0.00138
 13 Cu   -0.00615   -0.00741   -0.00647
 14 Cu    0.00268   -0.00964    0.00592
 15 Cu   -0.00266   -0.01315   -0.00920
 16 Cu   -0.00061    0.01437    0.03303
 17 Cu   -0.00616    0.00466    0.04063
 18 Cu    0.00059    0.00560    0.05197
 19 Cu    0.01173    0.00288    0.04020
 20 Cu    0.00603   -0.01095   -0.04158
 21 Cu   -0.00844    0.00929   -0.00735
 22 Cu    0.01113    0.01505    0.00086
 23 Cu   -0.00136   -0.00464    0.00213
 24 Cu    0.00023   -0.00346   -0.00157
 25 Cu   -0.00007   -0.00298   -0.00251
 26 Cu   -0.00034   -0.00393   -0.00144
 27 Cu   -0.00050   -0.00694   -0.00017
 28 Cu    0.00001   -0.00726    0.00001
 29 Cu   -0.00253   -0.00761   -0.00094
 30 Cu    0.00168   -0.00723    0.04456
 31 Cu    0.00615   -0.00813    0.03407
 32 Cu    0.02354    0.01441    0.01311
 33 Cu   -0.01387   -0.00993   -0.07602
 34 Cu   -0.00017   -0.00364   -0.00310
 35 Cu    0.00070   -0.00358   -0.00129
 36 Cu   -0.00781   -0.00243   -0.00815
 37 Cu   -0.00588   -0.00638   -0.00259
 38 Cu   -0.00006    0.00663    0.05277
 39 Cu   -0.00533   -0.00520    0.04416
 40 Cu    0.00180   -0.01062   -0.02049
 41 Cu    0.01693   -0.03574    0.00394
 42 Cu    0.02374    0.05321   -0.05038
 43 Cu    0.00065   -0.00344   -0.00039
 44 Cu   -0.00013   -0.00255   -0.00152
 45 Cu   -0.00025   -0.00619   -0.00164
 46 Cu   -0.00125   -0.00304   -0.00349
 47 Cu   -0.00338   -0.00646   -0.00148
 48 H    -0.00128    0.00350   -0.00165
 49 H    -0.02310   -0.00806   -0.00927
 50 H     0.00227   -0.00222   -0.00076
 51 H     0.00181    0.02001    0.02261
 52 H    -0.08409   -0.01410   -0.02344
 53 H    -0.00072   -0.00082    0.00267
 54 H    -0.00339   -0.00106    0.00809
 55 H     0.00121   -0.00052   -0.00948
 56 H     0.00323    0.02327    0.01057
 57 H     0.00078    0.00028    0.00129
 58 H     0.00180    0.00659    0.00124
 59 H    -0.00282   -0.00018   -0.00028
 60 H    -0.00043    0.00374    0.00566
 61 H    -0.00335   -0.00422    0.00371
 62 H     0.00011   -0.00727    0.00098
 63 H     0.00742    0.00123    0.00563
 64 H     0.00812    0.00054    0.00813
 65 O     0.02220   -0.00889    0.03221
 66 O     0.00445    0.02197    0.01504
 67 O    -0.00255   -0.00198   -0.00327
 68 O    -0.00136   -0.00248   -0.00679
 69 O    -0.00115    0.00775    0.00225
 70 O     0.00280    0.00030   -0.00641
 71 O    -0.01029    0.00978   -0.00204
 72 O     0.01133    0.00555    0.00611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186305    1.495231   14.199246    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465083    3.716404   14.173925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745571    1.490179   14.190606    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029654    3.715410   14.206689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352188    4.462974   16.280889    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046370    2.225019   16.308896    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768936    4.462406   16.362581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465476    2.230611   16.311333    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746132    5.925359   14.221443    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033840    8.163708   14.185904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314664    5.937365   14.196286    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595389    8.163806   14.186464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618903    6.688428   16.286608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322435    8.907921   16.287090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044905    6.686433   16.283281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306625    1.491372   14.195195    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613381    3.712671   14.194743    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200447    4.452061   16.297735    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594852    2.226407   16.272762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179529    5.935043   14.202718    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459620    8.165218   14.181839    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752869    8.902005   16.259234    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464626    6.702806   16.284134    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181710    8.916301   16.261766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301037    1.229505   20.062560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120481    2.085835   19.076983    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846659    2.101170   20.877900    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915026    4.272415   19.801175    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035383    3.361903   17.369111    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652625    3.572364   20.085203    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851600    4.733805   19.055381    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498421    1.294998   20.760185    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236840    3.430400   20.100444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432551    5.898587   20.831564    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707924    6.621572   20.957071    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802108    8.684784   20.051628    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000559    8.752742   19.026369    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594775    7.834536   20.450410    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970754    8.472060   18.986694    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677584    5.581806   20.368881    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587595    7.164348   20.571796    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484368    2.110469   19.994848    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886918    4.230461   19.566527    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097758    8.681622   19.944508    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868061    2.179173   21.044224    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008824    6.772702   21.070300    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821100    8.696224   19.995369    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112455    4.472536   19.972088    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123877    6.362704   20.826182    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:19:48  -6.74   +inf  -266.258599    2             
iter:   2  03:20:53  -7.92  -5.08  -266.258589    2             
iter:   3  03:21:59  -8.09  -5.18  -266.258583    2             

Converged after 3 iterations.

Dipole moment: (30.915166, 27.968358, -1.051375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.572550
Potential:     +456.516058
External:        +0.000000
XC:            -124.827731
Entropy (-ST):   -0.541946
Local:          +10.896613
--------------------------
Free energy:   -266.529555
Extrapolated:  -266.258583

Fermi level: -3.19029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46118    0.23439
  0   295     -3.35454    0.20947
  0   296     -3.32427    0.19811
  0   297     -3.21254    0.13885

  1   294     -3.58670    0.24534
  1   295     -3.47026    0.23566
  1   296     -3.41489    0.22608
  1   297     -3.27995    0.17756



Forces in eV/Ang:
  0 Cu    0.00856    0.00621    0.04477
  1 Cu   -0.00121   -0.00836    0.04862
  2 Cu   -0.00898    0.00423    0.04059
  3 Cu   -0.00371   -0.00495    0.04448
  4 Cu    0.04664    0.00002   -0.05214
  5 Cu    0.00054    0.00938   -0.07437
  6 Cu    0.00888    0.03385   -0.00451
  7 Cu    0.00392    0.00179   -0.05576
  8 Cu   -0.00180   -0.00357   -0.00130
  9 Cu   -0.00035   -0.00102   -0.00159
 10 Cu   -0.00043   -0.00447   -0.00657
 11 Cu   -0.00225   -0.00199   -0.00121
 12 Cu   -0.00164   -0.00524   -0.00192
 13 Cu   -0.00545   -0.00804   -0.00738
 14 Cu    0.00174   -0.00897    0.00588
 15 Cu   -0.00345   -0.01264   -0.00834
 16 Cu   -0.00067    0.01404    0.03291
 17 Cu   -0.00586    0.00476    0.04068
 18 Cu    0.00037    0.00515    0.05209
 19 Cu    0.01153    0.00294    0.04035
 20 Cu    0.00589   -0.01119   -0.04171
 21 Cu   -0.00890    0.00938   -0.00731
 22 Cu    0.01124    0.01529    0.00026
 23 Cu   -0.00110   -0.00452    0.00171
 24 Cu    0.00011   -0.00360   -0.00156
 25 Cu   -0.00078   -0.00286   -0.00270
 26 Cu   -0.00067   -0.00347   -0.00143
 27 Cu   -0.00022   -0.00672    0.00050
 28 Cu   -0.00012   -0.00743   -0.00011
 29 Cu   -0.00307   -0.00703   -0.00067
 30 Cu    0.00181   -0.00688    0.04426
 31 Cu    0.00652   -0.00831    0.03362
 32 Cu    0.02389    0.01422    0.01258
 33 Cu   -0.01343   -0.00991   -0.07728
 34 Cu   -0.00000   -0.00399   -0.00254
 35 Cu    0.00069   -0.00365   -0.00104
 36 Cu   -0.00731   -0.00263   -0.00673
 37 Cu   -0.00537   -0.00634   -0.00249
 38 Cu    0.00021    0.00619    0.05291
 39 Cu   -0.00543   -0.00506    0.04454
 40 Cu    0.00229   -0.01065   -0.02104
 41 Cu    0.01660   -0.03592    0.00381
 42 Cu    0.02409    0.05341   -0.05093
 43 Cu    0.00111   -0.00365   -0.00080
 44 Cu    0.00030   -0.00278   -0.00196
 45 Cu    0.00029   -0.00717   -0.00124
 46 Cu   -0.00086   -0.00339   -0.00277
 47 Cu   -0.00365   -0.00646   -0.00088
 48 H    -0.00053    0.00211   -0.00175
 49 H    -0.02240   -0.00808   -0.00722
 50 H     0.00205   -0.00223   -0.00077
 51 H     0.00194    0.02009    0.02251
 52 H    -0.08402   -0.01368   -0.02316
 53 H    -0.00034   -0.00028    0.00263
 54 H    -0.00345   -0.00092    0.00766
 55 H     0.00117   -0.00060   -0.00953
 56 H     0.00323    0.02320    0.01062
 57 H     0.00076    0.00050    0.00137
 58 H     0.00167    0.00655    0.00123
 59 H    -0.00252   -0.00021   -0.00020
 60 H    -0.00036    0.00378    0.00525
 61 H    -0.00323   -0.00409    0.00365
 62 H     0.00010   -0.00731    0.00100
 63 H     0.00745    0.00134    0.00564
 64 H     0.00798    0.00068    0.00814
 65 O     0.01808   -0.00825    0.02507
 66 O     0.00326    0.02272    0.01444
 67 O    -0.00280   -0.00162   -0.00223
 68 O    -0.00104   -0.00202   -0.00686
 69 O    -0.00021    0.00685    0.00217
 70 O     0.00220    0.00023   -0.00467
 71 O    -0.00950    0.00885    0.00012
 72 O     0.01125    0.00532    0.00575

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186301    1.495227   14.199246    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465079    3.716402   14.173927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745568    1.490175   14.190597    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029649    3.715407   14.206685    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352177    4.462970   16.280886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046346    2.225020   16.308903    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768932    4.462393   16.362585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465472    2.230598   16.311327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746127    5.925353   14.221445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033837    8.163705   14.185902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314661    5.937362   14.196282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595386    8.163802   14.186463    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618896    6.688422   16.286608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322430    8.907916   16.287090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044895    6.686426   16.283278    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306620    1.491369   14.195196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613376    3.712666   14.194739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200422    4.452065   16.297713    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594842    2.226401   16.272757    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179527    5.935040   14.202714    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459618    8.165217   14.181837    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752864    8.901999   16.259235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464619    6.702802   16.284127    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181701    8.916294   16.261767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301034    1.229513   20.062560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120445    2.085824   19.076966    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846659    2.101175   20.877893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915030    4.272415   19.801167    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035435    3.361861   17.369104    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652637    3.572363   20.085205    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851597    4.733804   19.055394    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498423    1.295000   20.760168    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236847    3.430409   20.100433    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432550    5.898582   20.831567    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707922    6.621573   20.957072    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802106    8.684782   20.051629    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000562    8.752753   19.026382    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594771    7.834534   20.450413    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970755    8.472050   18.986696    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677594    5.581804   20.368867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587596    7.164340   20.571803    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484401    2.110458   19.994895    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886925    4.230460   19.566506    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097753    8.681620   19.944505    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868056    2.179175   21.044209    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008816    6.772707   21.070302    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821106    8.696224   19.995363    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112453    4.472549   19.972081    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123876    6.362700   20.826191    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:38  -5.82   +inf  -266.258939    2             
iter:   2  03:25:43  -6.31  -4.18  -266.258730    2             
iter:   3  03:26:49  -7.08  -4.25  -266.258633    2             
iter:   4  03:27:54  -6.56  -4.96  -266.258578    2             
iter:   5  03:29:00  -8.13  -5.58  -266.258580    2             

Converged after 5 iterations.

Dipole moment: (30.915959, 27.969178, -1.051361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.546037
Potential:     +456.492049
External:        +0.000000
XC:            -124.830242
Entropy (-ST):   -0.541944
Local:          +10.896623
--------------------------
Free energy:   -266.529552
Extrapolated:  -266.258580

Fermi level: -3.19020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46107    0.23439
  0   295     -3.35446    0.20947
  0   296     -3.32419    0.19812
  0   297     -3.21246    0.13886

  1   294     -3.58661    0.24534
  1   295     -3.47015    0.23566
  1   296     -3.41478    0.22607
  1   297     -3.27985    0.17756



Forces in eV/Ang:
  0 Cu    0.00889    0.00590    0.04503
  1 Cu   -0.00086   -0.00837    0.04902
  2 Cu   -0.00921    0.00404    0.04083
  3 Cu   -0.00376   -0.00486    0.04473
  4 Cu    0.04678   -0.00018   -0.05164
  5 Cu    0.00051    0.00957   -0.07368
  6 Cu    0.00905    0.03368   -0.00422
  7 Cu    0.00421    0.00184   -0.05559
  8 Cu   -0.00136   -0.00340   -0.00176
  9 Cu   -0.00048   -0.00171   -0.00146
 10 Cu   -0.00079   -0.00398   -0.00633
 11 Cu   -0.00218   -0.00236   -0.00090
 12 Cu   -0.00241   -0.00561   -0.00158
 13 Cu   -0.00567   -0.00751   -0.00683
 14 Cu    0.00250   -0.00946    0.00572
 15 Cu   -0.00290   -0.01275   -0.00893
 16 Cu   -0.00063    0.01421    0.03302
 17 Cu   -0.00611    0.00471    0.04067
 18 Cu    0.00056    0.00542    0.05204
 19 Cu    0.01171    0.00293    0.04028
 20 Cu    0.00598   -0.01099   -0.04165
 21 Cu   -0.00858    0.00930   -0.00735
 22 Cu    0.01115    0.01510    0.00070
 23 Cu   -0.00128   -0.00457    0.00188
 24 Cu    0.00016   -0.00353   -0.00175
 25 Cu   -0.00026   -0.00295   -0.00262
 26 Cu   -0.00041   -0.00382   -0.00160
 27 Cu   -0.00052   -0.00686   -0.00022
 28 Cu   -0.00001   -0.00709   -0.00011
 29 Cu   -0.00257   -0.00753   -0.00107
 30 Cu    0.00171   -0.00707    0.04451
 31 Cu    0.00622   -0.00821    0.03394
 32 Cu    0.02362    0.01436    0.01291
 33 Cu   -0.01374   -0.00997   -0.07637
 34 Cu   -0.00015   -0.00369   -0.00298
 35 Cu    0.00069   -0.00356   -0.00135
 36 Cu   -0.00762   -0.00269   -0.00774
 37 Cu   -0.00580   -0.00624   -0.00254
 38 Cu   -0.00002    0.00646    0.05281
 39 Cu   -0.00535   -0.00514    0.04428
 40 Cu    0.00193   -0.01060   -0.02062
 41 Cu    0.01686   -0.03576    0.00392
 42 Cu    0.02385    0.05324   -0.05049
 43 Cu    0.00078   -0.00344   -0.00069
 44 Cu   -0.00001   -0.00262   -0.00181
 45 Cu   -0.00002   -0.00630   -0.00169
 46 Cu   -0.00110   -0.00319   -0.00356
 47 Cu   -0.00350   -0.00626   -0.00147
 48 H    -0.00020    0.00181   -0.00147
 49 H    -0.02084   -0.00793   -0.00328
 50 H     0.00202   -0.00221   -0.00072
 51 H     0.00222    0.02005    0.02243
 52 H    -0.08394   -0.01418   -0.02330
 53 H    -0.00047   -0.00050    0.00265
 54 H    -0.00383   -0.00062    0.00660
 55 H     0.00112   -0.00069   -0.00959
 56 H     0.00332    0.02308    0.01059
 57 H     0.00048    0.00093    0.00148
 58 H     0.00154    0.00656    0.00123
 59 H    -0.00238   -0.00017   -0.00029
 60 H    -0.00017    0.00387    0.00432
 61 H    -0.00334   -0.00416    0.00368
 62 H     0.00006   -0.00735    0.00076
 63 H     0.00759    0.00149    0.00574
 64 H     0.00797    0.00076    0.00811
 65 O     0.01753   -0.00684    0.02430
 66 O     0.00343    0.02238    0.01489
 67 O    -0.00228   -0.00227   -0.00271
 68 O    -0.00101   -0.00202   -0.00682
 69 O    -0.00022    0.00686    0.00205
 70 O     0.00187    0.00028   -0.00466
 71 O    -0.00981    0.00866   -0.00012
 72 O     0.01132    0.00507    0.00572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186295    1.495223   14.199245    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465073    3.716400   14.173929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745563    1.490169   14.190586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029641    3.715403   14.206679    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352162    4.462964   16.280883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046315    2.225022   16.308915    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768927    4.462376   16.362591    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465465    2.230580   16.311320    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746120    5.925344   14.221447    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033834    8.163701   14.185899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314656    5.937358   14.196276    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595382    8.163798   14.186461    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618888    6.688415   16.286609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322422    8.907910   16.287092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044882    6.686417   16.283275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306613    1.491365   14.195197    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613369    3.712659   14.194734    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200387    4.452070   16.297683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594827    2.226394   16.272752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179525    5.935037   14.202708    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459614    8.165214   14.181833    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752858    8.901990   16.259235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464610    6.702796   16.284117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181688    8.916285   16.261767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301030    1.229524   20.062561    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120399    2.085809   19.076948    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846660    2.101181   20.877882    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915036    4.272415   19.801156    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035504    3.361805   17.369095    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652652    3.572361   20.085206    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851594    4.733804   19.055409    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498425    1.295002   20.760147    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236857    3.430420   20.100419    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432549    5.898576   20.831571    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707920    6.621574   20.957074    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802103    8.684780   20.051631    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000565    8.752767   19.026398    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594764    7.834532   20.450416    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970756    8.472037   18.986697    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677606    5.581800   20.368848    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587598    7.164329   20.571813    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484445    2.110444   19.994958    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886935    4.230458   19.566479    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097747    8.681618   19.944500    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868048    2.179177   21.044189    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008807    6.772713   21.070304    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821114    8.696225   19.995355    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112452    4.472567   19.972071    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123874    6.362694   20.826202    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:33  -7.34   +inf  -266.258617    2             
iter:   2  03:32:39  -7.10  -4.54  -266.258592    2             
iter:   3  03:33:44  -8.04  -4.62  -266.258583    1             

Converged after 3 iterations.

Dipole moment: (30.917904, 27.969503, -1.051371) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.574166
Potential:     +456.517130
External:        +0.000000
XC:            -124.827113
Entropy (-ST):   -0.541939
Local:          +10.896535
--------------------------
Free energy:   -266.529553
Extrapolated:  -266.258583

Fermi level: -3.19024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46114    0.23439
  0   295     -3.35451    0.20948
  0   296     -3.32421    0.19811
  0   297     -3.21251    0.13886

  1   294     -3.58665    0.24534
  1   295     -3.47020    0.23566
  1   296     -3.41483    0.22607
  1   297     -3.27989    0.17756



Forces in eV/Ang:
  0 Cu    0.00892    0.00564    0.04474
  1 Cu   -0.00085   -0.00830    0.04890
  2 Cu   -0.00922    0.00381    0.04066
  3 Cu   -0.00379   -0.00475    0.04457
  4 Cu    0.04680   -0.00014   -0.05147
  5 Cu    0.00043    0.00959   -0.07355
  6 Cu    0.00916    0.03369   -0.00395
  7 Cu    0.00437    0.00184   -0.05540
  8 Cu   -0.00137   -0.00341   -0.00148
  9 Cu   -0.00052   -0.00181   -0.00097
 10 Cu   -0.00075   -0.00392   -0.00564
 11 Cu   -0.00215   -0.00249   -0.00063
 12 Cu   -0.00239   -0.00458   -0.00201
 13 Cu   -0.00675   -0.00775   -0.00736
 14 Cu    0.00224   -0.00884    0.00579
 15 Cu   -0.00232   -0.01295   -0.00903
 16 Cu   -0.00060    0.01446    0.03282
 17 Cu   -0.00610    0.00462    0.04038
 18 Cu    0.00053    0.00567    0.05167
 19 Cu    0.01171    0.00284    0.03990
 20 Cu    0.00609   -0.01102   -0.04166
 21 Cu   -0.00843    0.00928   -0.00739
 22 Cu    0.01114    0.01507    0.00070
 23 Cu   -0.00125   -0.00456    0.00250
 24 Cu    0.00026   -0.00338   -0.00107
 25 Cu   -0.00003   -0.00295   -0.00210
 26 Cu   -0.00038   -0.00378   -0.00106
 27 Cu   -0.00020   -0.00677    0.00039
 28 Cu   -0.00029   -0.00809   -0.00034
 29 Cu   -0.00268   -0.00717   -0.00028
 30 Cu    0.00171   -0.00732    0.04434
 31 Cu    0.00624   -0.00810    0.03393
 32 Cu    0.02354    0.01438    0.01321
 33 Cu   -0.01389   -0.00989   -0.07617
 34 Cu   -0.00014   -0.00372   -0.00293
 35 Cu    0.00076   -0.00349   -0.00116
 36 Cu   -0.00719   -0.00177   -0.00782
 37 Cu   -0.00522   -0.00638   -0.00383
 38 Cu   -0.00001    0.00672    0.05258
 39 Cu   -0.00536   -0.00525    0.04387
 40 Cu    0.00178   -0.01067   -0.02069
 41 Cu    0.01689   -0.03580    0.00379
 42 Cu    0.02371    0.05321   -0.05060
 43 Cu    0.00058   -0.00345   -0.00000
 44 Cu   -0.00010   -0.00247   -0.00098
 45 Cu   -0.00040   -0.00667   -0.00105
 46 Cu   -0.00120   -0.00294   -0.00242
 47 Cu   -0.00280   -0.00707   -0.00122
 48 H     0.00119   -0.00032   -0.00104
 49 H    -0.01953   -0.00801    0.00037
 50 H     0.00149   -0.00224   -0.00053
 51 H     0.00245    0.02014    0.02227
 52 H    -0.08372   -0.01443   -0.02330
 53 H     0.00016    0.00044    0.00265
 54 H    -0.00396   -0.00020    0.00590
 55 H     0.00101   -0.00082   -0.00971
 56 H     0.00334    0.02296    0.01060
 57 H     0.00038    0.00127    0.00152
 58 H     0.00130    0.00658    0.00119
 59 H    -0.00188   -0.00021   -0.00040
 60 H    -0.00004    0.00393    0.00349
 61 H    -0.00317   -0.00395    0.00349
 62 H     0.00014   -0.00751    0.00071
 63 H     0.00764    0.00167    0.00573
 64 H     0.00777    0.00103    0.00803
 65 O     0.01518   -0.00727    0.02083
 66 O     0.00311    0.02269    0.01452
 67 O    -0.00251   -0.00197   -0.00226
 68 O    -0.00058   -0.00163   -0.00717
 69 O     0.00007    0.00647    0.00215
 70 O     0.00179    0.00026   -0.00381
 71 O    -0.00940    0.00820    0.00119
 72 O     0.01118    0.00506    0.00546

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186288    1.495217   14.199244    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465065    3.716396   14.173932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745557    1.490162   14.190572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029632    3.715398   14.206672    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352144    4.462958   16.280879    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046274    2.225024   16.308929    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768922    4.462355   16.362599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465458    2.230557   16.311311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746112    5.925334   14.221450    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033830    8.163696   14.185897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314651    5.937353   14.196270    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595378    8.163792   14.186459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618876    6.688405   16.286610    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322412    8.907901   16.287094    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044865    6.686405   16.283271    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306605    1.491360   14.195197    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613361    3.712650   14.194728    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200344    4.452076   16.297645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594809    2.226385   16.272746    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179521    5.935032   14.202702    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459610    8.165212   14.181830    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752850    8.901978   16.259236    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464599    6.702788   16.284105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181673    8.916273   16.261768    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301028    1.229535   20.062563    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120343    2.085791   19.076931    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846661    2.101189   20.877870    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915043    4.272415   19.801142    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035591    3.361735   17.369083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652673    3.572359   20.085209    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851589    4.733804   19.055426    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498428    1.295004   20.760119    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236869    3.430434   20.100400    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432547    5.898568   20.831577    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707918    6.621575   20.957076    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802100    8.684777   20.051633    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000569    8.752785   19.026418    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594756    7.834529   20.450421    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970758    8.472020   18.986700    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677622    5.581796   20.368824    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587601    7.164316   20.571826    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484497    2.110426   19.995033    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886948    4.230455   19.566445    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097740    8.681615   19.944494    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868040    2.179179   21.044162    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008795    6.772720   21.070307    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821124    8.696226   19.995345    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112450    4.472589   19.972060    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123873    6.362687   20.826216    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:25  -7.12   +inf  -266.258589    2             
iter:   2  03:38:30  -8.39  -4.97  -266.258580    2             
iter:   3  03:39:36  -8.00  -5.15  -266.258580    2             

Converged after 3 iterations.

Dipole moment: (30.919348, 27.971023, -1.051738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.529497
Potential:     +456.476622
External:        +0.000000
XC:            -124.831312
Entropy (-ST):   -0.541946
Local:          +10.896582
--------------------------
Free energy:   -266.529553
Extrapolated:  -266.258580

Fermi level: -3.19020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46109    0.23439
  0   295     -3.35446    0.20947
  0   296     -3.32418    0.19811
  0   297     -3.21247    0.13886

  1   294     -3.58660    0.24534
  1   295     -3.47017    0.23566
  1   296     -3.41478    0.22607
  1   297     -3.27986    0.17757



Forces in eV/Ang:
  0 Cu    0.00886    0.00611    0.04581
  1 Cu   -0.00089   -0.00843    0.04967
  2 Cu   -0.00920    0.00421    0.04155
  3 Cu   -0.00376   -0.00498    0.04546
  4 Cu    0.04674   -0.00017   -0.05128
  5 Cu    0.00055    0.00948   -0.07339
  6 Cu    0.00893    0.03367   -0.00395
  7 Cu    0.00409    0.00175   -0.05528
  8 Cu   -0.00158   -0.00340   -0.00116
  9 Cu   -0.00040   -0.00162   -0.00089
 10 Cu   -0.00064   -0.00401   -0.00585
 11 Cu   -0.00205   -0.00229   -0.00029
 12 Cu   -0.00220   -0.00622   -0.00042
 13 Cu   -0.00462   -0.00749   -0.00583
 14 Cu    0.00270   -0.00917    0.00603
 15 Cu   -0.00359   -0.01258   -0.00812
 16 Cu   -0.00065    0.01407    0.03374
 17 Cu   -0.00610    0.00481    0.04144
 18 Cu    0.00059    0.00527    0.05290
 19 Cu    0.01173    0.00301    0.04116
 20 Cu    0.00591   -0.01100   -0.04114
 21 Cu   -0.00871    0.00935   -0.00680
 22 Cu    0.01116    0.01517    0.00106
 23 Cu   -0.00111   -0.00447    0.00197
 24 Cu    0.00014   -0.00359   -0.00131
 25 Cu   -0.00043   -0.00300   -0.00216
 26 Cu   -0.00047   -0.00364   -0.00106
 27 Cu   -0.00073   -0.00685    0.00044
 28 Cu    0.00019   -0.00639    0.00076
 29 Cu   -0.00234   -0.00757   -0.00051
 30 Cu    0.00174   -0.00692    0.04512
 31 Cu    0.00624   -0.00831    0.03453
 32 Cu    0.02368    0.01427    0.01318
 33 Cu   -0.01361   -0.01000   -0.07607
 34 Cu   -0.00004   -0.00367   -0.00208
 35 Cu    0.00054   -0.00365   -0.00052
 36 Cu   -0.00774   -0.00332   -0.00672
 37 Cu   -0.00591   -0.00605   -0.00089
 38 Cu   -0.00001    0.00628    0.05359
 39 Cu   -0.00538   -0.00502    0.04522
 40 Cu    0.00204   -0.01056   -0.02023
 41 Cu    0.01680   -0.03579    0.00443
 42 Cu    0.02397    0.05330   -0.04998
 43 Cu    0.00086   -0.00341   -0.00046
 44 Cu    0.00011   -0.00272   -0.00162
 45 Cu    0.00024   -0.00606   -0.00114
 46 Cu   -0.00099   -0.00348   -0.00297
 47 Cu   -0.00388   -0.00561   -0.00066
 48 H     0.00140   -0.00050   -0.00092
 49 H    -0.01704   -0.00769    0.00656
 50 H     0.00166   -0.00219   -0.00061
 51 H     0.00295    0.02006    0.02210
 52 H    -0.08365   -0.01458   -0.02318
 53 H    -0.00022   -0.00018    0.00262
 54 H    -0.00463    0.00015    0.00398
 55 H     0.00099   -0.00099   -0.00984
 56 H     0.00352    0.02278    0.01057
 57 H    -0.00009    0.00203    0.00177
 58 H     0.00114    0.00656    0.00121
 59 H    -0.00168   -0.00013   -0.00041
 60 H     0.00029    0.00412    0.00204
 61 H    -0.00341   -0.00414    0.00364
 62 H    -0.00003   -0.00751    0.00017
 63 H     0.00788    0.00189    0.00593
 64 H     0.00778    0.00110    0.00805
 65 O     0.01219   -0.00398    0.01578
 66 O     0.00273    0.02240    0.01457
 67 O    -0.00163   -0.00311   -0.00259
 68 O    -0.00036   -0.00154   -0.00711
 69 O     0.00073    0.00613    0.00188
 70 O     0.00072    0.00039   -0.00285
 71 O    -0.00966    0.00728    0.00168
 72 O     0.01132    0.00447    0.00540

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186279    1.495211   14.199243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465056    3.716392   14.173936    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745550    1.490153   14.190556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029620    3.715391   14.206663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352121    4.462949   16.280875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046227    2.225027   16.308947    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768915    4.462330   16.362609    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465448    2.230530   16.311301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746102    5.925321   14.221454    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033825    8.163690   14.185893    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314645    5.937347   14.196262    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595372    8.163786   14.186456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618863    6.688393   16.286612    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322400    8.907892   16.287097    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044846    6.686391   16.283266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306594    1.491353   14.195199    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613351    3.712639   14.194721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200293    4.452083   16.297600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594787    2.226373   16.272741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179518    5.935027   14.202694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459605    8.165208   14.181825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752841    8.901965   16.259237    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464585    6.702779   16.284090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181654    8.916260   16.261770    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301026    1.229547   20.062565    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120280    2.085769   19.076921    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846662    2.101198   20.877855    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915053    4.272415   19.801125    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035696    3.361650   17.369069    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652697    3.572358   20.085211    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851582    4.733805   19.055445    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498431    1.295006   20.760086    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236884    3.430450   20.100378    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432544    5.898561   20.831583    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707914    6.621577   20.957079    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802097    8.684773   20.051636    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000575    8.752807   19.026438    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594747    7.834526   20.450426    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970759    8.472000   18.986702    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677641    5.581792   20.368796    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587604    7.164300   20.571841    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484556    2.110408   19.995117    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886962    4.230452   19.566403    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097732    8.681609   19.944486    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868030    2.179183   21.044131    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008781    6.772729   21.070310    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821134    8.696227   19.995336    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112447    4.472614   19.972047    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123871    6.362678   20.826232    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:44:32  -6.12   +inf  -266.259071    2             
iter:   2  03:45:38  -5.78  -3.89  -266.258973    2             
iter:   3  03:46:43  -6.71  -3.97  -266.258593    2             
iter:   4  03:47:48  -7.29  -5.10  -266.258578    2             
iter:   5  03:48:54  -8.51  -5.40  -266.258579    2             

Converged after 5 iterations.

Dipole moment: (30.922002, 27.971745, -1.051663) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.547168
Potential:     +456.492098
External:        +0.000000
XC:            -124.829224
Entropy (-ST):   -0.541944
Local:          +10.896686
--------------------------
Free energy:   -266.529551
Extrapolated:  -266.258579

Fermi level: -3.19022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46111    0.23439
  0   295     -3.35448    0.20947
  0   296     -3.32420    0.19811
  0   297     -3.21249    0.13886

  1   294     -3.58662    0.24534
  1   295     -3.47020    0.23567
  1   296     -3.41479    0.22607
  1   297     -3.27987    0.17756



Forces in eV/Ang:
  0 Cu    0.00863    0.00609    0.04551
  1 Cu   -0.00107   -0.00831    0.04941
  2 Cu   -0.00902    0.00419    0.04124
  3 Cu   -0.00379   -0.00490    0.04511
  4 Cu    0.04668   -0.00001   -0.05161
  5 Cu    0.00050    0.00945   -0.07383
  6 Cu    0.00896    0.03373   -0.00403
  7 Cu    0.00410    0.00173   -0.05541
  8 Cu   -0.00173   -0.00339   -0.00111
  9 Cu   -0.00047   -0.00156   -0.00096
 10 Cu   -0.00056   -0.00406   -0.00572
 11 Cu   -0.00201   -0.00225   -0.00054
 12 Cu   -0.00212   -0.00541   -0.00106
 13 Cu   -0.00515   -0.00795   -0.00666
 14 Cu    0.00204   -0.00857    0.00593
 15 Cu   -0.00357   -0.01262   -0.00835
 16 Cu   -0.00063    0.01409    0.03359
 17 Cu   -0.00590    0.00472    0.04126
 18 Cu    0.00040    0.00527    0.05273
 19 Cu    0.01157    0.00291    0.04106
 20 Cu    0.00585   -0.01108   -0.04130
 21 Cu   -0.00884    0.00938   -0.00703
 22 Cu    0.01120    0.01512    0.00081
 23 Cu   -0.00110   -0.00443    0.00202
 24 Cu    0.00024   -0.00362   -0.00112
 25 Cu   -0.00049   -0.00293   -0.00213
 26 Cu   -0.00064   -0.00356   -0.00088
 27 Cu   -0.00052   -0.00657    0.00065
 28 Cu   -0.00001   -0.00720    0.00047
 29 Cu   -0.00257   -0.00720   -0.00028
 30 Cu    0.00178   -0.00693    0.04496
 31 Cu    0.00645   -0.00822    0.03428
 32 Cu    0.02370    0.01431    0.01313
 33 Cu   -0.01359   -0.00992   -0.07639
 34 Cu    0.00000   -0.00380   -0.00221
 35 Cu    0.00056   -0.00368   -0.00077
 36 Cu   -0.00714   -0.00274   -0.00678
 37 Cu   -0.00549   -0.00630   -0.00192
 38 Cu    0.00015    0.00629    0.05334
 39 Cu   -0.00541   -0.00511    0.04502
 40 Cu    0.00214   -0.01063   -0.02061
 41 Cu    0.01675   -0.03595    0.00413
 42 Cu    0.02405    0.05331   -0.05037
 43 Cu    0.00086   -0.00342   -0.00036
 44 Cu    0.00013   -0.00279   -0.00137
 45 Cu    0.00004   -0.00662   -0.00095
 46 Cu   -0.00101   -0.00335   -0.00228
 47 Cu   -0.00355   -0.00626   -0.00059
 48 H     0.00297   -0.00302   -0.00065
 49 H    -0.01512   -0.00749    0.01115
 50 H     0.00115   -0.00223   -0.00034
 51 H     0.00323    0.02019    0.02200
 52 H    -0.08364   -0.01463   -0.02307
 53 H     0.00035    0.00084    0.00259
 54 H    -0.00481    0.00054    0.00302
 55 H     0.00088   -0.00112   -0.00978
 56 H     0.00351    0.02258    0.01069
 57 H    -0.00023    0.00252    0.00184
 58 H     0.00085    0.00654    0.00117
 59 H    -0.00111   -0.00016   -0.00048
 60 H     0.00040    0.00407    0.00094
 61 H    -0.00316   -0.00387    0.00340
 62 H     0.00000   -0.00759    0.00006
 63 H     0.00786    0.00208    0.00608
 64 H     0.00752    0.00148    0.00790
 65 O     0.00747   -0.00271    0.00733
 66 O     0.00202    0.02303    0.01495
 67 O    -0.00195   -0.00257   -0.00178
 68 O     0.00029   -0.00137   -0.00671
 69 O     0.00140    0.00512    0.00189
 70 O    -0.00006   -0.00001   -0.00072
 71 O    -0.00908    0.00615    0.00413
 72 O     0.01117    0.00384    0.00521

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186269    1.495203   14.199243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465046    3.716387   14.173941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745542    1.490142   14.190537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029607    3.715384   14.206654    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352095    4.462938   16.280871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046172    2.225029   16.308969    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768907    4.462301   16.362621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465436    2.230499   16.311290    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746091    5.925307   14.221458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033819    8.163683   14.185890    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314637    5.937339   14.196253    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595366    8.163778   14.186454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618846    6.688379   16.286615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322386    8.907882   16.287102    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044823    6.686375   16.283261    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306582    1.491346   14.195202    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613339    3.712626   14.194713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200232    4.452090   16.297548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594761    2.226360   16.272736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179513    5.935020   14.202684    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459600    8.165204   14.181820    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752830    8.901949   16.259238    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464569    6.702768   16.284074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181632    8.916245   16.261773    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301026    1.229556   20.062569    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120212    2.085743   19.076922    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846662    2.101209   20.877838    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915066    4.272415   19.801105    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035820    3.361549   17.369053    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652727    3.572357   20.085214    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851574    4.733807   19.055463    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498434    1.295008   20.760047    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236902    3.430469   20.100352    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432540    5.898553   20.831592    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707909    6.621579   20.957082    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802095    8.684769   20.051638    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000582    8.752832   19.026460    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594735    7.834522   20.450432    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970761    8.471976   18.986704    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677664    5.581787   20.368764    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587607    7.164282   20.571858    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484616    2.110391   19.995200    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886979    4.230448   19.566355    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097723    8.681603   19.944478    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868020    2.179187   21.044093    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008767    6.772737   21.070314    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821145    8.696228   19.995327    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112445    4.472641   19.972036    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123868    6.362667   20.826251    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:38  -6.24   +inf  -266.258839    2             
iter:   2  03:51:43  -6.10  -4.04  -266.258784    2             
iter:   3  03:52:49  -6.95  -4.15  -266.258591    2             
iter:   4  03:53:54  -7.37  -5.10  -266.258577    2             
iter:   5  03:55:00  -8.29  -5.46  -266.258577    2             

Converged after 5 iterations.

Dipole moment: (30.924520, 27.972984, -1.051471) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.566142
Potential:     +456.508786
External:        +0.000000
XC:            -124.826999
Entropy (-ST):   -0.541940
Local:          +10.896747
--------------------------
Free energy:   -266.529547
Extrapolated:  -266.258577

Fermi level: -3.19022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46111    0.23439
  0   295     -3.35448    0.20947
  0   296     -3.32420    0.19811
  0   297     -3.21250    0.13887

  1   294     -3.58663    0.24534
  1   295     -3.47020    0.23567
  1   296     -3.41480    0.22607
  1   297     -3.27987    0.17756



Forces in eV/Ang:
  0 Cu    0.00885    0.00591    0.04512
  1 Cu   -0.00091   -0.00836    0.04911
  2 Cu   -0.00915    0.00405    0.04092
  3 Cu   -0.00375   -0.00487    0.04483
  4 Cu    0.04670   -0.00013   -0.05158
  5 Cu    0.00048    0.00951   -0.07370
  6 Cu    0.00901    0.03364   -0.00416
  7 Cu    0.00419    0.00176   -0.05556
  8 Cu   -0.00141   -0.00342   -0.00150
  9 Cu   -0.00043   -0.00172   -0.00126
 10 Cu   -0.00069   -0.00399   -0.00580
 11 Cu   -0.00204   -0.00236   -0.00057
 12 Cu   -0.00230   -0.00544   -0.00132
 13 Cu   -0.00529   -0.00775   -0.00669
 14 Cu    0.00231   -0.00862    0.00556
 15 Cu   -0.00314   -0.01240   -0.00852
 16 Cu   -0.00065    0.01421    0.03313
 17 Cu   -0.00607    0.00471    0.04079
 18 Cu    0.00052    0.00542    0.05214
 19 Cu    0.01166    0.00293    0.04041
 20 Cu    0.00595   -0.01101   -0.04151
 21 Cu   -0.00867    0.00933   -0.00724
 22 Cu    0.01118    0.01511    0.00075
 23 Cu   -0.00114   -0.00442    0.00197
 24 Cu    0.00015   -0.00356   -0.00135
 25 Cu   -0.00023   -0.00293   -0.00220
 26 Cu   -0.00042   -0.00377   -0.00121
 27 Cu   -0.00056   -0.00666    0.00017
 28 Cu   -0.00011   -0.00718    0.00016
 29 Cu   -0.00238   -0.00734   -0.00056
 30 Cu    0.00169   -0.00706    0.04458
 31 Cu    0.00626   -0.00820    0.03403
 32 Cu    0.02361    0.01432    0.01305
 33 Cu   -0.01369   -0.00996   -0.07632
 34 Cu   -0.00017   -0.00369   -0.00263
 35 Cu    0.00063   -0.00346   -0.00107
 36 Cu   -0.00711   -0.00270   -0.00716
 37 Cu   -0.00566   -0.00619   -0.00225
 38 Cu    0.00004    0.00646    0.05289
 39 Cu   -0.00535   -0.00514    0.04441
 40 Cu    0.00197   -0.01061   -0.02057
 41 Cu    0.01681   -0.03583    0.00403
 42 Cu    0.02389    0.05324   -0.05041
 43 Cu    0.00068   -0.00330   -0.00048
 44 Cu    0.00001   -0.00263   -0.00146
 45 Cu   -0.00008   -0.00639   -0.00132
 46 Cu   -0.00109   -0.00325   -0.00281
 47 Cu   -0.00331   -0.00631   -0.00109
 48 H     0.00386   -0.00424   -0.00026
 49 H    -0.01316   -0.00735    0.01644
 50 H     0.00099   -0.00222   -0.00025
 51 H     0.00364    0.02022    0.02180
 52 H    -0.08336   -0.01497   -0.02300
 53 H     0.00047    0.00098    0.00262
 54 H    -0.00525    0.00100    0.00163
 55 H     0.00080   -0.00123   -0.00991
 56 H     0.00365    0.02234    0.01067
 57 H    -0.00055    0.00315    0.00200
 58 H     0.00060    0.00655    0.00116
 59 H    -0.00076   -0.00014   -0.00058
 60 H     0.00064    0.00421   -0.00034
 61 H    -0.00320   -0.00387    0.00336
 62 H    -0.00003   -0.00772   -0.00028
 63 H     0.00803    0.00231    0.00618
 64 H     0.00742    0.00167    0.00787
 65 O     0.00460   -0.00124    0.00340
 66 O     0.00164    0.02301    0.01514
 67 O    -0.00153   -0.00303   -0.00163
 68 O     0.00057   -0.00104   -0.00701
 69 O     0.00191    0.00473    0.00181
 70 O    -0.00065    0.00016    0.00011
 71 O    -0.00898    0.00545    0.00508
 72 O     0.01122    0.00360    0.00495

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186255    1.495193   14.199242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465032    3.716381   14.173948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745532    1.490128   14.190513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029591    3.715374   14.206642    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352061    4.462924   16.280867    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046103    2.225033   16.308997    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768897    4.462264   16.362635    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465421    2.230459   16.311275    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746076    5.925288   14.221463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033811    8.163673   14.185886    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314628    5.937330   14.196243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595357    8.163768   14.186451    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618825    6.688362   16.286618    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322368    8.907869   16.287108    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044794    6.686354   16.283255    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306567    1.491337   14.195206    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613323    3.712610   14.194703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200155    4.452100   16.297483    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594728    2.226344   16.272730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179508    5.935012   14.202672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459593    8.165198   14.181814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752816    8.901929   16.259241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464549    6.702754   16.284053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181603    8.916225   16.261777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301031    1.229562   20.062574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120132    2.085711   19.076944    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846660    2.101223   20.877816    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915083    4.272416   19.801079    ( 0.0000,  0.0000,  0.0000)
  52 H      3.035977    3.361420   17.369033    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652765    3.572358   20.085218    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851561    4.733811   19.055481    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498438    1.295010   20.759997    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236925    3.430493   20.100319    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432533    5.898546   20.831602    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707901    6.621581   20.957085    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802093    8.684764   20.051641    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000592    8.752865   19.026482    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594721    7.834518   20.450439    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970764    8.471944   18.986705    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677694    5.581782   20.368722    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587611    7.164260   20.571880    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484682    2.110374   19.995288    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886998    4.230444   19.566294    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097712    8.681593   19.944468    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868008    2.179194   21.044046    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008750    6.772746   21.070319    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821156    8.696229   19.995321    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112442    4.472672   19.972027    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123865    6.362650   20.826274    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:45  -7.19   +inf  -266.258597    2             
iter:   2  03:58:51  -6.99  -4.49  -266.258603    2             
iter:   3  03:59:56  -7.90  -4.57  -266.258573    2             

Converged after 3 iterations.

Dipole moment: (30.927806, 27.974328, -1.051326) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.544523
Potential:     +456.489112
External:        +0.000000
XC:            -124.829076
Entropy (-ST):   -0.541939
Local:          +10.896883
--------------------------
Free energy:   -266.529542
Extrapolated:  -266.258573

Fermi level: -3.19008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46095    0.23438
  0   295     -3.35435    0.20948
  0   296     -3.32406    0.19812
  0   297     -3.21238    0.13888

  1   294     -3.58648    0.24534
  1   295     -3.47004    0.23566
  1   296     -3.41466    0.22607
  1   297     -3.27972    0.17755



Forces in eV/Ang:
  0 Cu    0.00899    0.00569    0.04499
  1 Cu   -0.00075   -0.00832    0.04918
  2 Cu   -0.00933    0.00383    0.04092
  3 Cu   -0.00381   -0.00477    0.04487
  4 Cu    0.04679   -0.00017   -0.05139
  5 Cu    0.00036    0.00962   -0.07351
  6 Cu    0.00911    0.03364   -0.00397
  7 Cu    0.00440    0.00187   -0.05546
  8 Cu   -0.00120   -0.00331   -0.00178
  9 Cu   -0.00040   -0.00193   -0.00137
 10 Cu   -0.00071   -0.00379   -0.00563
 11 Cu   -0.00198   -0.00253   -0.00065
 12 Cu   -0.00244   -0.00496   -0.00243
 13 Cu   -0.00591   -0.00775   -0.00771
 14 Cu    0.00224   -0.00833    0.00476
 15 Cu   -0.00247   -0.01215   -0.00920
 16 Cu   -0.00057    0.01443    0.03308
 17 Cu   -0.00619    0.00464    0.04064
 18 Cu    0.00062    0.00564    0.05194
 19 Cu    0.01186    0.00285    0.04011
 20 Cu    0.00614   -0.01103   -0.04172
 21 Cu   -0.00838    0.00920   -0.00738
 22 Cu    0.01109    0.01501    0.00071
 23 Cu   -0.00110   -0.00446    0.00213
 24 Cu    0.00017   -0.00335   -0.00130
 25 Cu    0.00002   -0.00305   -0.00218
 26 Cu   -0.00031   -0.00377   -0.00135
 27 Cu   -0.00038   -0.00662   -0.00055
 28 Cu   -0.00036   -0.00762   -0.00082
 29 Cu   -0.00239   -0.00722   -0.00101
 30 Cu    0.00174   -0.00731    0.04451
 31 Cu    0.00615   -0.00812    0.03416
 32 Cu    0.02349    0.01440    0.01322
 33 Cu   -0.01392   -0.00993   -0.07608
 34 Cu   -0.00029   -0.00353   -0.00314
 35 Cu    0.00068   -0.00333   -0.00147
 36 Cu   -0.00658   -0.00228   -0.00805
 37 Cu   -0.00542   -0.00616   -0.00373
 38 Cu   -0.00014    0.00670    0.05283
 39 Cu   -0.00542   -0.00521    0.04412
 40 Cu    0.00168   -0.01065   -0.02066
 41 Cu    0.01690   -0.03580    0.00388
 42 Cu    0.02368    0.05312   -0.05051
 43 Cu    0.00047   -0.00331   -0.00041
 44 Cu   -0.00007   -0.00239   -0.00123
 45 Cu   -0.00034   -0.00639   -0.00195
 46 Cu   -0.00109   -0.00308   -0.00314
 47 Cu   -0.00266   -0.00670   -0.00196
 48 H     0.00517   -0.00619    0.00013
 49 H    -0.01171   -0.00734    0.02088
 50 H     0.00057   -0.00220   -0.00013
 51 H     0.00398    0.02030    0.02156
 52 H    -0.08291   -0.01546   -0.02300
 53 H     0.00095    0.00166    0.00263
 54 H    -0.00555    0.00144    0.00065
 55 H     0.00072   -0.00126   -0.01011
 56 H     0.00379    0.02209    0.01064
 57 H    -0.00076    0.00363    0.00211
 58 H     0.00032    0.00654    0.00115
 59 H    -0.00026   -0.00015   -0.00067
 60 H     0.00081    0.00437   -0.00134
 61 H    -0.00309   -0.00371    0.00319
 62 H    -0.00000   -0.00792   -0.00050
 63 H     0.00816    0.00250    0.00615
 64 H     0.00720    0.00195    0.00782
 65 O     0.00101   -0.00061   -0.00141
 66 O     0.00120    0.02330    0.01529
 67 O    -0.00151   -0.00304   -0.00103
 68 O     0.00101   -0.00041   -0.00741
 69 O     0.00234    0.00415    0.00197
 70 O    -0.00102    0.00023    0.00143
 71 O    -0.00864    0.00459    0.00674
 72 O     0.01114    0.00346    0.00461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186239    1.495180   14.199240    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465016    3.716373   14.173955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745519    1.490111   14.190483    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029570    3.715362   14.206627    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.352019    4.462908   16.280860    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046015    2.225037   16.309032    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768884    4.462219   16.362652    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465402    2.230410   16.311257    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746058    5.925265   14.221470    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033801    8.163662   14.185880    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314616    5.937318   14.196229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595347    8.163755   14.186447    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618799    6.688340   16.286620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322346    8.907852   16.287114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044758    6.686327   16.283247    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306547    1.491325   14.195209    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613304    3.712591   14.194690    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200059    4.452112   16.297399    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594686    2.226323   16.272721    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179500    5.935002   14.202657    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459584    8.165192   14.181807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752798    8.901904   16.259242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464523    6.702736   16.284026    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181569    8.916200   16.261780    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301042    1.229561   20.062583    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120040    2.085671   19.076995    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846658    2.101241   20.877790    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915107    4.272418   19.801046    ( 0.0000,  0.0000,  0.0000)
  52 H      3.036176    3.361256   17.369007    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652815    3.572360   20.085223    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851543    4.733818   19.055498    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498443    1.295012   20.759932    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236954    3.430523   20.100277    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432524    5.898539   20.831617    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707891    6.621584   20.957090    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802093    8.684757   20.051645    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000606    8.752908   19.026504    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594704    7.834512   20.450448    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970767    8.471905   18.986706    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677732    5.581777   20.368671    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587615    7.164234   20.571907    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484748    2.110360   19.995374    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887020    4.230441   19.566218    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097700    8.681580   19.944457    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867996    2.179204   21.043985    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008732    6.772755   21.070325    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821167    8.696231   19.995319    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112440    4.472708   19.972022    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123861    6.362628   20.826303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:41  -6.90   +inf  -266.258572    2             
iter:   2  04:05:46  -8.12  -4.91  -266.258571    2             
iter:   3  04:06:52  -8.02  -5.14  -266.258568    2             

Converged after 3 iterations.

Dipole moment: (30.931368, 27.976667, -1.051217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.602450
Potential:     +456.540925
External:        +0.000000
XC:            -124.823182
Entropy (-ST):   -0.541939
Local:          +10.897109
--------------------------
Free energy:   -266.529537
Extrapolated:  -266.258568

Fermi level: -3.19029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46119    0.23439
  0   295     -3.35454    0.20947
  0   296     -3.32427    0.19811
  0   297     -3.21255    0.13886

  1   294     -3.58672    0.24534
  1   295     -3.47029    0.23567
  1   296     -3.41485    0.22607
  1   297     -3.27992    0.17755



Forces in eV/Ang:
  0 Cu    0.00861    0.00615    0.04462
  1 Cu   -0.00114   -0.00839    0.04839
  2 Cu   -0.00887    0.00429    0.04029
  3 Cu   -0.00370   -0.00497    0.04413
  4 Cu    0.04654   -0.00001   -0.05258
  5 Cu    0.00051    0.00934   -0.07482
  6 Cu    0.00887    0.03361   -0.00496
  7 Cu    0.00398    0.00158   -0.05644
  8 Cu   -0.00164   -0.00332   -0.00173
  9 Cu   -0.00049   -0.00149   -0.00213
 10 Cu   -0.00055   -0.00410   -0.00634
 11 Cu   -0.00182   -0.00213   -0.00102
 12 Cu   -0.00179   -0.00585   -0.00104
 13 Cu   -0.00400   -0.00795   -0.00633
 14 Cu    0.00201   -0.00819    0.00531
 15 Cu   -0.00384   -0.01156   -0.00780
 16 Cu   -0.00074    0.01394    0.03252
 17 Cu   -0.00586    0.00478    0.04037
 18 Cu    0.00036    0.00516    0.05172
 19 Cu    0.01138    0.00297    0.04017
 20 Cu    0.00567   -0.01101   -0.04203
 21 Cu   -0.00905    0.00950   -0.00785
 22 Cu    0.01124    0.01518    0.00010
 23 Cu   -0.00093   -0.00419    0.00103
 24 Cu    0.00026   -0.00374   -0.00208
 25 Cu   -0.00044   -0.00277   -0.00271
 26 Cu   -0.00062   -0.00360   -0.00171
 27 Cu   -0.00071   -0.00640    0.00011
 28 Cu    0.00014   -0.00663    0.00033
 29 Cu   -0.00200   -0.00720   -0.00077
 30 Cu    0.00167   -0.00678    0.04400
 31 Cu    0.00644   -0.00829    0.03319
 32 Cu    0.02373    0.01427    0.01234
 33 Cu   -0.01345   -0.01001   -0.07734
 34 Cu    0.00001   -0.00374   -0.00279
 35 Cu    0.00069   -0.00347   -0.00127
 36 Cu   -0.00679   -0.00335   -0.00639
 37 Cu   -0.00571   -0.00606   -0.00128
 38 Cu    0.00029    0.00615    0.05233
 39 Cu   -0.00527   -0.00505    0.04412
 40 Cu    0.00232   -0.01058   -0.02126
 41 Cu    0.01670   -0.03595    0.00349
 42 Cu    0.02419    0.05336   -0.05115
 43 Cu    0.00079   -0.00320   -0.00123
 44 Cu    0.00012   -0.00281   -0.00238
 45 Cu    0.00027   -0.00638   -0.00154
 46 Cu   -0.00108   -0.00348   -0.00286
 47 Cu   -0.00370   -0.00574   -0.00100
 48 H     0.00549   -0.00661    0.00022
 49 H    -0.00999   -0.00706    0.02545
 50 H     0.00078   -0.00216   -0.00012
 51 H     0.00444    0.02033    0.02138
 52 H    -0.08272   -0.01581   -0.02264
 53 H     0.00071    0.00127    0.00266
 54 H    -0.00605    0.00173   -0.00074
 55 H     0.00071   -0.00130   -0.01017
 56 H     0.00394    0.02188    0.01061
 57 H    -0.00115    0.00432    0.00236
 58 H     0.00017    0.00651    0.00120
 59 H    -0.00007   -0.00011   -0.00064
 60 H     0.00103    0.00452   -0.00240
 61 H    -0.00322   -0.00385    0.00328
 62 H    -0.00015   -0.00799   -0.00096
 63 H     0.00834    0.00269    0.00634
 64 H     0.00716    0.00203    0.00788
 65 O    -0.00273    0.00227   -0.00714
 66 O     0.00054    0.02338    0.01558
 67 O    -0.00087   -0.00372   -0.00086
 68 O     0.00131   -0.00028   -0.00727
 69 O     0.00321    0.00365    0.00179
 70 O    -0.00210    0.00030    0.00270
 71 O    -0.00858    0.00348    0.00775
 72 O     0.01124    0.00294    0.00443

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186218    1.495164   14.199238    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464995    3.716363   14.173963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745503    1.490090   14.190445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029544    3.715348   14.206608    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351967    4.462886   16.280852    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045909    2.225042   16.309076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768867    4.462164   16.362673    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465377    2.230350   16.311235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746036    5.925236   14.221477    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033789    8.163647   14.185872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314601    5.937304   14.196211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595334    8.163740   14.186441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618766    6.688313   16.286624    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322318    8.907832   16.287123    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044713    6.686295   16.283237    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306523    1.491311   14.195214    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613279    3.712566   14.194673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199939    4.452127   16.297296    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594633    2.226297   16.272712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179491    5.934990   14.202637    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459573    8.165183   14.181795    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752776    8.901873   16.259244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464491    6.702713   16.283993    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181524    8.916169   16.261785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301061    1.229552   20.062596    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119938    2.085622   19.077091    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846653    2.101263   20.877757    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915139    4.272420   19.801004    ( 0.0000,  0.0000,  0.0000)
  52 H      3.036425    3.361048   17.368976    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652878    3.572365   20.085229    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851519    4.733830   19.055511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498449    1.295014   20.759851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236992    3.430559   20.100226    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432510    5.898534   20.831636    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707876    6.621588   20.957096    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802096    8.684749   20.051648    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000625    8.752962   19.026525    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594681    7.834506   20.450458    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970771    8.471854   18.986704    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677780    5.581772   20.368608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587619    7.164202   20.571942    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484808    2.110353   19.995447    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887044    4.230437   19.566125    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097687    8.681562   19.944446    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867982    2.179218   21.043908    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008712    6.772763   21.070333    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821176    8.696234   19.995325    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112439    4.472747   19.972023    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123856    6.362599   20.826337    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:48  -6.02   +inf  -266.259049    2             
iter:   2  04:12:53  -5.87  -3.94  -266.258811    2             
iter:   3  04:13:59  -6.81  -4.03  -266.258569    2             
iter:   4  04:15:04  -7.07  -4.97  -266.258557    2             
iter:   5  04:16:09  -8.26  -5.39  -266.258559    1             

Converged after 5 iterations.

Dipole moment: (30.935932, 27.978774, -1.051257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.557195
Potential:     +456.500112
External:        +0.000000
XC:            -124.827879
Entropy (-ST):   -0.541938
Local:          +10.897372
--------------------------
Free energy:   -266.529529
Extrapolated:  -266.258559

Fermi level: -3.19012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46101    0.23439
  0   295     -3.35438    0.20947
  0   296     -3.32410    0.19811
  0   297     -3.21241    0.13887

  1   294     -3.58653    0.24534
  1   295     -3.47012    0.23567
  1   296     -3.41468    0.22607
  1   297     -3.27974    0.17754



Forces in eV/Ang:
  0 Cu    0.00869    0.00591    0.04501
  1 Cu   -0.00106   -0.00832    0.04904
  2 Cu   -0.00896    0.00407    0.04080
  3 Cu   -0.00374   -0.00484    0.04466
  4 Cu    0.04657   -0.00002   -0.05198
  5 Cu    0.00037    0.00948   -0.07423
  6 Cu    0.00897    0.03356   -0.00437
  7 Cu    0.00421    0.00169   -0.05593
  8 Cu   -0.00149   -0.00329   -0.00153
  9 Cu   -0.00047   -0.00179   -0.00159
 10 Cu   -0.00057   -0.00395   -0.00557
 11 Cu   -0.00179   -0.00239   -0.00067
 12 Cu   -0.00205   -0.00520   -0.00190
 13 Cu   -0.00458   -0.00823   -0.00744
 14 Cu    0.00149   -0.00763    0.00481
 15 Cu   -0.00365   -0.01149   -0.00857
 16 Cu   -0.00068    0.01418    0.03310
 17 Cu   -0.00592    0.00467    0.04078
 18 Cu    0.00039    0.00541    0.05207
 19 Cu    0.01148    0.00288    0.04041
 20 Cu    0.00583   -0.01102   -0.04178
 21 Cu   -0.00885    0.00936   -0.00756
 22 Cu    0.01119    0.01503    0.00042
 23 Cu   -0.00092   -0.00425    0.00166
 24 Cu    0.00026   -0.00355   -0.00140
 25 Cu   -0.00024   -0.00286   -0.00212
 26 Cu   -0.00056   -0.00363   -0.00123
 27 Cu   -0.00060   -0.00628   -0.00021
 28 Cu   -0.00025   -0.00726   -0.00036
 29 Cu   -0.00213   -0.00704   -0.00079
 30 Cu    0.00168   -0.00702    0.04456
 31 Cu    0.00640   -0.00817    0.03394
 32 Cu    0.02359    0.01438    0.01294
 33 Cu   -0.01364   -0.00998   -0.07668
 34 Cu   -0.00018   -0.00365   -0.00270
 35 Cu    0.00059   -0.00345   -0.00130
 36 Cu   -0.00602   -0.00295   -0.00683
 37 Cu   -0.00540   -0.00611   -0.00259
 38 Cu    0.00021    0.00641    0.05282
 39 Cu   -0.00531   -0.00517    0.04433
 40 Cu    0.00206   -0.01061   -0.02099
 41 Cu    0.01678   -0.03597    0.00375
 42 Cu    0.02401    0.05319   -0.05083
 43 Cu    0.00053   -0.00316   -0.00066
 44 Cu    0.00000   -0.00259   -0.00150
 45 Cu   -0.00009   -0.00658   -0.00179
 46 Cu   -0.00109   -0.00340   -0.00262
 47 Cu   -0.00308   -0.00632   -0.00143
 48 H     0.00635   -0.00800    0.00026
 49 H    -0.00947   -0.00687    0.02653
 50 H     0.00056   -0.00219    0.00010
 51 H     0.00449    0.02051    0.02125
 52 H    -0.08249   -0.01605   -0.02255
 53 H     0.00099    0.00190    0.00264
 54 H    -0.00600    0.00186   -0.00088
 55 H     0.00068   -0.00113   -0.01004
 56 H     0.00395    0.02160    0.01063
 57 H    -0.00116    0.00456    0.00234
 58 H    -0.00001    0.00646    0.00115
 59 H     0.00026   -0.00013   -0.00071
 60 H     0.00097    0.00443   -0.00274
 61 H    -0.00297   -0.00366    0.00304
 62 H    -0.00011   -0.00802   -0.00101
 63 H     0.00821    0.00272    0.00637
 64 H     0.00692    0.00237    0.00770
 65 O    -0.00570    0.00288   -0.01249
 66 O    -0.00008    0.02405    0.01611
 67 O    -0.00117   -0.00310   -0.00022
 68 O     0.00153   -0.00027   -0.00673
 69 O     0.00362    0.00281    0.00172
 70 O    -0.00256   -0.00010    0.00390
 71 O    -0.00800    0.00280    0.00917
 72 O     0.01114    0.00250    0.00398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186192    1.495145   14.199235    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464969    3.716351   14.173972    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745484    1.490064   14.190398    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029513    3.715329   14.206584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351902    4.462859   16.280842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045778    2.225046   16.309129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768845    4.462097   16.362698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465344    2.230277   16.311208    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746009    5.925201   14.221486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033774    8.163628   14.185863    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314582    5.937286   14.196190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595318    8.163721   14.186434    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618724    6.688281   16.286627    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322283    8.907807   16.287134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044659    6.686254   16.283224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306492    1.491293   14.195219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613249    3.712535   14.194652    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199794    4.452143   16.297169    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594568    2.226265   16.272701    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179480    5.934976   14.202611    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459559    8.165172   14.181782    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752749    8.901833   16.259245    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464451    6.702685   16.283952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181470    8.916132   16.261791    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301093    1.229529   20.062614    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119823    2.085562   19.077243    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846646    2.101290   20.877717    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915182    4.272425   19.800950    ( 0.0000,  0.0000,  0.0000)
  52 H      3.036736    3.360789   17.368939    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652957    3.572374   20.085237    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851486    4.733848   19.055519    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498455    1.295016   20.759751    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237040    3.430602   20.100163    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432491    5.898533   20.831661    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707856    6.621593   20.957103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802102    8.684740   20.051653    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000649    8.753029   19.026542    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594654    7.834498   20.450471    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970775    8.471790   18.986700    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677840    5.581766   20.368530    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587622    7.164165   20.571984    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484855    2.110356   19.995494    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887070    4.230435   19.566011    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097672    8.681538   19.944434    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867969    2.179238   21.043814    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008693    6.772767   21.070341    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821182    8.696237   19.995342    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112439    4.472787   19.972036    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123850    6.362558   20.826376    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:18:44  -6.68   +inf  -266.258629    2             
iter:   2  04:19:49  -6.85  -4.42  -266.258579    2             
iter:   3  04:20:55  -7.76  -4.49  -266.258559    2             

Converged after 3 iterations.

Dipole moment: (30.940282, 27.981818, -1.051058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.576362
Potential:     +456.517433
External:        +0.000000
XC:            -124.826637
Entropy (-ST):   -0.541930
Local:          +10.897973
--------------------------
Free energy:   -266.529524
Extrapolated:  -266.258559

Fermi level: -3.19002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46091    0.23439
  0   295     -3.35430    0.20948
  0   296     -3.32399    0.19811
  0   297     -3.21236    0.13890

  1   294     -3.58642    0.24534
  1   295     -3.47001    0.23567
  1   296     -3.41460    0.22607
  1   297     -3.27964    0.17754



Forces in eV/Ang:
  0 Cu    0.00946    0.00551    0.04454
  1 Cu   -0.00022   -0.00840    0.04878
  2 Cu   -0.00988    0.00357    0.04052
  3 Cu   -0.00387   -0.00476    0.04458
  4 Cu    0.04690   -0.00034   -0.05092
  5 Cu    0.00020    0.00965   -0.07295
  6 Cu    0.00917    0.03360   -0.00397
  7 Cu    0.00464    0.00191   -0.05552
  8 Cu   -0.00063   -0.00333   -0.00187
  9 Cu   -0.00010   -0.00225   -0.00141
 10 Cu   -0.00077   -0.00352   -0.00471
 11 Cu   -0.00179   -0.00273    0.00018
 12 Cu   -0.00305   -0.00517   -0.00232
 13 Cu   -0.00563   -0.00744   -0.00727
 14 Cu    0.00295   -0.00774    0.00393
 15 Cu   -0.00161   -0.01146   -0.00900
 16 Cu   -0.00040    0.01466    0.03249
 17 Cu   -0.00665    0.00463    0.03998
 18 Cu    0.00103    0.00582    0.05125
 19 Cu    0.01252    0.00288    0.03918
 20 Cu    0.00652   -0.01107   -0.04203
 21 Cu   -0.00786    0.00906   -0.00734
 22 Cu    0.01094    0.01503    0.00080
 23 Cu   -0.00097   -0.00433    0.00233
 24 Cu   -0.00013   -0.00322   -0.00105
 25 Cu    0.00047   -0.00333   -0.00172
 26 Cu    0.00012   -0.00406   -0.00143
 27 Cu   -0.00059   -0.00655   -0.00125
 28 Cu   -0.00080   -0.00729   -0.00085
 29 Cu   -0.00192   -0.00737   -0.00101
 30 Cu    0.00183   -0.00760    0.04382
 31 Cu    0.00569   -0.00810    0.03377
 32 Cu    0.02330    0.01432    0.01331
 33 Cu   -0.01422   -0.00991   -0.07567
 34 Cu   -0.00072   -0.00314   -0.00314
 35 Cu    0.00049   -0.00279   -0.00148
 36 Cu   -0.00593   -0.00242   -0.00831
 37 Cu   -0.00584   -0.00582   -0.00335
 38 Cu   -0.00070    0.00701    0.05234
 39 Cu   -0.00561   -0.00518    0.04344
 40 Cu    0.00116   -0.01070   -0.02038
 41 Cu    0.01697   -0.03565    0.00422
 42 Cu    0.02327    0.05300   -0.05004
 43 Cu    0.00005   -0.00297   -0.00036
 44 Cu   -0.00020   -0.00212   -0.00083
 45 Cu   -0.00054   -0.00568   -0.00234
 46 Cu   -0.00095   -0.00286   -0.00352
 47 Cu   -0.00183   -0.00662   -0.00253
 48 H     0.00573   -0.00702    0.00017
 49 H    -0.01035   -0.00689    0.02666
 50 H     0.00095   -0.00205   -0.00020
 51 H     0.00467    0.02055    0.02094
 52 H    -0.08133   -0.01716   -0.02252
 53 H     0.00060    0.00109    0.00283
 54 H    -0.00629    0.00198   -0.00093
 55 H     0.00076   -0.00084   -0.01044
 56 H     0.00425    0.02131    0.01029
 57 H    -0.00136    0.00480    0.00253
 58 H     0.00003    0.00641    0.00124
 59 H     0.00011   -0.00010   -0.00067
 60 H     0.00101    0.00478   -0.00277
 61 H    -0.00317   -0.00398    0.00317
 62 H    -0.00014   -0.00830   -0.00132
 63 H     0.00848    0.00277    0.00620
 64 H     0.00698    0.00222    0.00789
 65 O    -0.00903    0.00430   -0.01354
 66 O    -0.00024    0.02356    0.01553
 67 O    -0.00066   -0.00395   -0.00013
 68 O     0.00173    0.00078   -0.00841
 69 O     0.00424    0.00279    0.00183
 70 O    -0.00295    0.00088    0.00402
 71 O    -0.00819    0.00187    0.00961
 72 O     0.01149    0.00281    0.00348

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186163    1.495121   14.199231    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464937    3.716335   14.173984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745459    1.490032   14.190344    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029474    3.715306   14.206558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351820    4.462826   16.280827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045615    2.225053   16.309195    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768820    4.462017   16.362725    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465309    2.230189   16.311174    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745976    5.925158   14.221498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033755    8.163606   14.185852    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314561    5.937263   14.196165    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595299    8.163696   14.186425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618672    6.688240   16.286628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322237    8.907776   16.287144    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044593    6.686204   16.283207    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306453    1.491272   14.195225    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613211    3.712499   14.194625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199617    4.452165   16.297009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594487    2.226227   16.272685    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179464    5.934959   14.202581    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459541    8.165160   14.181767    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752714    8.901786   16.259245    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464402    6.702651   16.283900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181406    8.916084   16.261794    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301137    1.229492   20.062637    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119691    2.085490   19.077463    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846637    2.101323   20.877668    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915237    4.272432   19.800884    ( 0.0000,  0.0000,  0.0000)
  52 H      3.037120    3.360462   17.368894    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653056    3.572385   20.085247    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851443    4.733872   19.055521    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498463    1.295019   20.759624    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237101    3.430654   20.100086    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432465    5.898536   20.831693    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707830    6.621599   20.957111    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802112    8.684728   20.051658    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000679    8.753113   19.026555    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594621    7.834488   20.450485    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970780    8.471710   18.986693    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677916    5.581761   20.368436    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587626    7.164121   20.572036    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484877    2.110375   19.995506    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887098    4.230434   19.565873    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097656    8.681506   19.944424    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867955    2.179266   21.043694    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008675    6.772767   21.070352    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821183    8.696242   19.995373    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112441    4.472829   19.972065    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123843    6.362507   20.826422    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:46  -5.91   +inf  -266.258701    2             
iter:   2  04:25:52  -6.93  -4.43  -266.258593    2             
iter:   3  04:26:57  -7.24  -4.62  -266.258568    2             
iter:   4  04:28:03  -6.79  -4.81  -266.258547    2             
iter:   5  04:29:08  -8.19  -5.33  -266.258545    2             

Converged after 5 iterations.

Dipole moment: (30.946524, 27.985341, -1.051129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.552702
Potential:     +456.496735
External:        +0.000000
XC:            -124.829762
Entropy (-ST):   -0.541935
Local:          +10.898152
--------------------------
Free energy:   -266.529512
Extrapolated:  -266.258545

Fermi level: -3.19006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46098    0.23439
  0   295     -3.35432    0.20947
  0   296     -3.32401    0.19810
  0   297     -3.21237    0.13889

  1   294     -3.58646    0.24534
  1   295     -3.47009    0.23567
  1   296     -3.41462    0.22607
  1   297     -3.27966    0.17753



Forces in eV/Ang:
  0 Cu    0.00877    0.00584    0.04471
  1 Cu   -0.00101   -0.00838    0.04881
  2 Cu   -0.00899    0.00400    0.04055
  3 Cu   -0.00371   -0.00487    0.04448
  4 Cu    0.04649   -0.00009   -0.05197
  5 Cu    0.00022    0.00950   -0.07424
  6 Cu    0.00896    0.03338   -0.00445
  7 Cu    0.00434    0.00168   -0.05605
  8 Cu   -0.00129   -0.00333   -0.00121
  9 Cu   -0.00035   -0.00208   -0.00119
 10 Cu   -0.00054   -0.00395   -0.00482
 11 Cu   -0.00161   -0.00260   -0.00019
 12 Cu   -0.00193   -0.00502   -0.00174
 13 Cu   -0.00384   -0.00870   -0.00784
 14 Cu    0.00057   -0.00633    0.00460
 15 Cu   -0.00444   -0.01072   -0.00846
 16 Cu   -0.00069    0.01425    0.03278
 17 Cu   -0.00599    0.00471    0.04043
 18 Cu    0.00044    0.00548    0.05170
 19 Cu    0.01155    0.00292    0.03998
 20 Cu    0.00593   -0.01094   -0.04193
 21 Cu   -0.00880    0.00931   -0.00770
 22 Cu    0.01114    0.01499    0.00027
 23 Cu   -0.00076   -0.00403    0.00198
 24 Cu    0.00021   -0.00342   -0.00081
 25 Cu   -0.00018   -0.00277   -0.00153
 26 Cu   -0.00051   -0.00355   -0.00078
 27 Cu   -0.00061   -0.00599    0.00005
 28 Cu   -0.00049   -0.00731   -0.00048
 29 Cu   -0.00197   -0.00676   -0.00037
 30 Cu    0.00164   -0.00711    0.04420
 31 Cu    0.00633   -0.00819    0.03375
 32 Cu    0.02351    0.01437    0.01300
 33 Cu   -0.01367   -0.01009   -0.07663
 34 Cu   -0.00041   -0.00361   -0.00228
 35 Cu    0.00046   -0.00347   -0.00107
 36 Cu   -0.00485   -0.00325   -0.00572
 37 Cu   -0.00503   -0.00594   -0.00234
 38 Cu    0.00016    0.00652    0.05251
 39 Cu   -0.00531   -0.00513    0.04392
 40 Cu    0.00192   -0.01051   -0.02110
 41 Cu    0.01677   -0.03592    0.00367
 42 Cu    0.02395    0.05307   -0.05096
 43 Cu    0.00037   -0.00282   -0.00035
 44 Cu   -0.00003   -0.00240   -0.00091
 45 Cu   -0.00024   -0.00675   -0.00180
 46 Cu   -0.00104   -0.00364   -0.00174
 47 Cu   -0.00261   -0.00632   -0.00137
 48 H     0.00526   -0.00629   -0.00017
 49 H    -0.01229   -0.00681    0.02039
 50 H     0.00117   -0.00213    0.00016
 51 H     0.00407    0.02083    0.02103
 52 H    -0.08146   -0.01711   -0.02209
 53 H     0.00047    0.00126    0.00277
 54 H    -0.00561    0.00149    0.00069
 55 H     0.00080   -0.00034   -0.00989
 56 H     0.00401    0.02125    0.01032
 57 H    -0.00097    0.00429    0.00228
 58 H     0.00020    0.00634    0.00124
 59 H    -0.00009   -0.00014   -0.00063
 60 H     0.00059    0.00440   -0.00139
 61 H    -0.00287   -0.00385    0.00300
 62 H    -0.00010   -0.00807   -0.00091
 63 H     0.00802    0.00246    0.00620
 64 H     0.00680    0.00243    0.00773
 65 O    -0.00579    0.00253   -0.01087
 66 O    -0.00049    0.02464    0.01692
 67 O    -0.00111   -0.00269    0.00023
 68 O     0.00110   -0.00027   -0.00609
 69 O     0.00381    0.00266    0.00186
 70 O    -0.00256   -0.00015    0.00350
 71 O    -0.00751    0.00254    0.00855
 72 O     0.01127    0.00267    0.00333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186127    1.495091   14.199227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464899    3.716313   14.173999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745429    1.489993   14.190279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029428    3.715275   14.206526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351719    4.462787   16.280810    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045418    2.225058   16.309274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768784    4.461924   16.362758    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465259    2.230083   16.311132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745935    5.925105   14.221513    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033732    8.163578   14.185840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314534    5.937234   14.196137    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595275    8.163666   14.186416    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618608    6.688193   16.286630    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322181    8.907737   16.287157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044511    6.686143   16.283188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306403    1.491246   14.195234    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613164    3.712454   14.194593    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199403    4.452190   16.296817    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594388    2.226179   16.272666    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179443    5.934939   14.202543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459519    8.165146   14.181751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752670    8.901727   16.259243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464341    6.702607   16.283839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181329    8.916025   16.261799    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301195    1.229441   20.062666    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119531    2.085402   19.077746    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846626    2.101364   20.877609    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915307    4.272444   19.800801    ( 0.0000,  0.0000,  0.0000)
  52 H      3.037600    3.360052   17.368840    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653178    3.572400   20.085259    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851390    4.733904   19.055521    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498473    1.295025   20.759468    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237178    3.430717   20.099991    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432432    5.898542   20.831734    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707796    6.621605   20.957122    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802126    8.684714   20.051663    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000717    8.753218   19.026569    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594580    7.834476   20.450503    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970785    8.471610   18.986682    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678009    5.581755   20.368319    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587629    7.164069   20.572100    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484879    2.110408   19.995483    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887126    4.230438   19.565707    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097637    8.681467   19.944415    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867940    2.179302   21.043548    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008657    6.772762   21.070366    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821179    8.696246   19.995420    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112448    4.472872   19.972108    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123835    6.362440   20.826475    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:31:44  -6.76   +inf  -266.258568    2             
iter:   2  04:32:49  -7.63  -4.65  -266.258540    2             
iter:   3  04:33:54  -8.21  -4.83  -266.258538    2             

Converged after 3 iterations.

Dipole moment: (30.952203, 27.990393, -1.051253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.559764
Potential:     +456.503692
External:        +0.000000
XC:            -124.830600
Entropy (-ST):   -0.541925
Local:          +10.899096
--------------------------
Free energy:   -266.529501
Extrapolated:  -266.258538

Fermi level: -3.18969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46054    0.23438
  0   295     -3.35393    0.20947
  0   296     -3.32368    0.19812
  0   297     -3.21201    0.13890

  1   294     -3.58608    0.24534
  1   295     -3.46970    0.23567
  1   296     -3.41423    0.22606
  1   297     -3.27930    0.17754



Forces in eV/Ang:
  0 Cu    0.00892    0.00594    0.04621
  1 Cu   -0.00067   -0.00826    0.05008
  2 Cu   -0.00934    0.00399    0.04188
  3 Cu   -0.00385   -0.00480    0.04580
  4 Cu    0.04661    0.00005   -0.05097
  5 Cu    0.00028    0.00935   -0.07330
  6 Cu    0.00891    0.03369   -0.00384
  7 Cu    0.00428    0.00158   -0.05537
  8 Cu   -0.00124   -0.00316   -0.00154
  9 Cu   -0.00009   -0.00163   -0.00198
 10 Cu   -0.00040   -0.00349   -0.00438
 11 Cu   -0.00135   -0.00219    0.00052
 12 Cu   -0.00274   -0.00571   -0.00165
 13 Cu   -0.00384   -0.00754   -0.00607
 14 Cu    0.00352   -0.00715    0.00323
 15 Cu   -0.00210   -0.01088   -0.00793
 16 Cu   -0.00054    0.01425    0.03415
 17 Cu   -0.00620    0.00462    0.04187
 18 Cu    0.00067    0.00544    0.05316
 19 Cu    0.01199    0.00281    0.04143
 20 Cu    0.00603   -0.01127   -0.04113
 21 Cu   -0.00860    0.00926   -0.00667
 22 Cu    0.01111    0.01504    0.00134
 23 Cu   -0.00057   -0.00400    0.00136
 24 Cu    0.00003   -0.00375   -0.00116
 25 Cu    0.00021   -0.00333   -0.00141
 26 Cu   -0.00024   -0.00394   -0.00104
 27 Cu   -0.00114   -0.00603   -0.00130
 28 Cu   -0.00051   -0.00652    0.00006
 29 Cu   -0.00103   -0.00723   -0.00093
 30 Cu    0.00182   -0.00711    0.04538
 31 Cu    0.00612   -0.00810    0.03483
 32 Cu    0.02342    0.01425    0.01363
 33 Cu   -0.01381   -0.00976   -0.07563
 34 Cu   -0.00034   -0.00313   -0.00233
 35 Cu    0.00034   -0.00248   -0.00097
 36 Cu   -0.00586   -0.00305   -0.00771
 37 Cu   -0.00626   -0.00564   -0.00179
 38 Cu   -0.00023    0.00652    0.05390
 39 Cu   -0.00554   -0.00519    0.04551
 40 Cu    0.00177   -0.01086   -0.02003
 41 Cu    0.01677   -0.03611    0.00482
 42 Cu    0.02377    0.05314   -0.04959
 43 Cu    0.00008   -0.00293   -0.00080
 44 Cu   -0.00000   -0.00272   -0.00133
 45 Cu    0.00006   -0.00528   -0.00184
 46 Cu   -0.00091   -0.00290   -0.00347
 47 Cu   -0.00249   -0.00593   -0.00194
 48 H     0.00287   -0.00293   -0.00100
 49 H    -0.01657   -0.00705    0.01344
 50 H     0.00189   -0.00185   -0.00059
 51 H     0.00364    0.02087    0.02077
 52 H    -0.07964   -0.01887   -0.02189
 53 H    -0.00038   -0.00024    0.00300
 54 H    -0.00560    0.00103    0.00245
 55 H     0.00104    0.00042   -0.01053
 56 H     0.00442    0.02096    0.00963
 57 H    -0.00082    0.00372    0.00235
 58 H     0.00061    0.00621    0.00137
 59 H    -0.00084   -0.00006   -0.00044
 60 H     0.00043    0.00495    0.00020
 61 H    -0.00312   -0.00432    0.00320
 62 H    -0.00015   -0.00827   -0.00079
 63 H     0.00827    0.00218    0.00569
 64 H     0.00701    0.00199    0.00807
 65 O    -0.00874    0.00266   -0.00810
 66 O     0.00009    0.02362    0.01551
 67 O    -0.00084   -0.00364    0.00005
 68 O     0.00103    0.00149   -0.00936
 69 O     0.00414    0.00298    0.00225
 70 O    -0.00226    0.00167    0.00248
 71 O    -0.00800    0.00179    0.00825
 72 O     0.01201    0.00368    0.00259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186082    1.495055   14.199222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464853    3.716288   14.174015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745393    1.489945   14.190203    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029372    3.715239   14.206491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351593    4.462736   16.280788    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045180    2.225065   16.309375    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768745    4.461813   16.362793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465203    2.229956   16.311083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745888    5.925041   14.221530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033702    8.163543   14.185827    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314503    5.937198   14.196105    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595247    8.163627   14.186405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618527    6.688135   16.286628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322110    8.907691   16.287174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044416    6.686068   16.283164    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306342    1.491215   14.195247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613105    3.712403   14.194553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199141    4.452219   16.296576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594262    2.226122   16.272646    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179417    5.934916   14.202496    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459492    8.165127   14.181731    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752618    8.901657   16.259241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464267    6.702555   16.283761    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181235    8.915953   16.261802    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301262    1.229386   20.062700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119318    2.085293   19.078080    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846616    2.101416   20.877534    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915393    4.272463   19.800699    ( 0.0000,  0.0000,  0.0000)
  52 H      3.038195    3.359532   17.368776    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653324    3.572413   20.085276    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851323    4.733942   19.055525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498487    1.295037   20.759272    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237277    3.430795   20.099872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432390    5.898551   20.831785    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707755    6.621612   20.957137    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802143    8.684697   20.051670    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000763    8.753351   19.026588    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594530    7.834459   20.450524    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970792    8.471484   18.986667    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678125    5.581747   20.368174    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587633    7.164004   20.572180    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484843    2.110459   19.995429    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887157    4.230446   19.565503    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097615    8.681416   19.944408    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867923    2.179354   21.043359    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008642    6.772751   21.070384    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821170    8.696258   19.995482    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112459    4.472916   19.972170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123830    6.362359   20.826533    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:37:38  -5.95   +inf  -266.259054    2             
iter:   2  04:38:43  -5.71  -3.85  -266.258947    2             
iter:   3  04:39:48  -6.63  -3.93  -266.258513    2             
iter:   4  04:40:54  -7.66  -4.92  -266.258517    2             

Converged after 4 iterations.

Dipole moment: (30.960979, 27.995128, -1.050837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.525629
Potential:     +456.473955
External:        +0.000000
XC:            -124.835238
Entropy (-ST):   -0.541922
Local:          +10.899356
--------------------------
Free energy:   -266.529478
Extrapolated:  -266.258517

Fermi level: -3.18972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46061    0.23439
  0   295     -3.35397    0.20947
  0   296     -3.32368    0.19811
  0   297     -3.21206    0.13891

  1   294     -3.58612    0.24534
  1   295     -3.46977    0.23568
  1   296     -3.41425    0.22606
  1   297     -3.27930    0.17752



Forces in eV/Ang:
  0 Cu    0.00875    0.00574    0.04492
  1 Cu   -0.00106   -0.00827    0.04913
  2 Cu   -0.00893    0.00393    0.04081
  3 Cu   -0.00370   -0.00472    0.04474
  4 Cu    0.04639    0.00001   -0.05191
  5 Cu    0.00002    0.00955   -0.07424
  6 Cu    0.00892    0.03319   -0.00438
  7 Cu    0.00453    0.00164   -0.05595
  8 Cu   -0.00131   -0.00304   -0.00124
  9 Cu   -0.00044   -0.00216   -0.00132
 10 Cu   -0.00044   -0.00389   -0.00467
 11 Cu   -0.00127   -0.00261   -0.00045
 12 Cu   -0.00092   -0.00442   -0.00227
 13 Cu   -0.00295   -0.00910   -0.00902
 14 Cu   -0.00094   -0.00436    0.00365
 15 Cu   -0.00545   -0.00910   -0.00839
 16 Cu   -0.00072    0.01432    0.03308
 17 Cu   -0.00599    0.00459    0.04069
 18 Cu    0.00039    0.00558    0.05185
 19 Cu    0.01150    0.00280    0.04016
 20 Cu    0.00588   -0.01093   -0.04190
 21 Cu   -0.00886    0.00925   -0.00783
 22 Cu    0.01106    0.01486    0.00011
 23 Cu   -0.00055   -0.00367    0.00186
 24 Cu    0.00035   -0.00335   -0.00076
 25 Cu   -0.00012   -0.00252   -0.00132
 26 Cu   -0.00063   -0.00323   -0.00080
 27 Cu   -0.00018   -0.00564    0.00004
 28 Cu   -0.00039   -0.00759   -0.00139
 29 Cu   -0.00183   -0.00624   -0.00041
 30 Cu    0.00159   -0.00718    0.04447
 31 Cu    0.00637   -0.00806    0.03408
 32 Cu    0.02333    0.01446    0.01338
 33 Cu   -0.01371   -0.01016   -0.07654
 34 Cu   -0.00025   -0.00358   -0.00251
 35 Cu    0.00071   -0.00344   -0.00120
 36 Cu   -0.00324   -0.00327   -0.00468
 37 Cu   -0.00380   -0.00549   -0.00308
 38 Cu    0.00025    0.00659    0.05269
 39 Cu   -0.00525   -0.00527    0.04399
 40 Cu    0.00182   -0.01047   -0.02122
 41 Cu    0.01684   -0.03608    0.00370
 42 Cu    0.02403    0.05287   -0.05113
 43 Cu    0.00034   -0.00260   -0.00018
 44 Cu   -0.00001   -0.00225   -0.00078
 45 Cu   -0.00044   -0.00737   -0.00234
 46 Cu   -0.00099   -0.00419   -0.00080
 47 Cu   -0.00215   -0.00622   -0.00168
 48 H     0.00136   -0.00047   -0.00147
 49 H    -0.02158   -0.00747    0.00050
 50 H     0.00209   -0.00185   -0.00015
 51 H     0.00225    0.02133    0.02089
 52 H    -0.07937   -0.01908   -0.02143
 53 H    -0.00042   -0.00008    0.00297
 54 H    -0.00427    0.00016    0.00608
 55 H     0.00104    0.00129   -0.01001
 56 H     0.00399    0.02112    0.00944
 57 H     0.00012    0.00220    0.00185
 58 H     0.00115    0.00614    0.00146
 59 H    -0.00150   -0.00018   -0.00031
 60 H    -0.00032    0.00454    0.00321
 61 H    -0.00266   -0.00416    0.00301
 62 H     0.00011   -0.00807    0.00048
 63 H     0.00762    0.00162    0.00532
 64 H     0.00676    0.00208    0.00803
 65 O     0.00017   -0.00338    0.00477
 66 O     0.00041    0.02502    0.01727
 67 O    -0.00167   -0.00170    0.00029
 68 O    -0.00024    0.00065   -0.00682
 69 O     0.00252    0.00384    0.00277
 70 O    -0.00042    0.00067    0.00024
 71 O    -0.00706    0.00380    0.00488
 72 O     0.01175    0.00466    0.00232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186026    1.495012   14.199217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464795    3.716254   14.174037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745349    1.489886   14.190113    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029306    3.715194   14.206447    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351444    4.462677   16.280758    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044893    2.225068   16.309490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768682    4.461691   16.362833    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465120    2.229811   16.311022    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745830    5.924964   14.221552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033666    8.163499   14.185812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314464    5.937155   14.196068    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595210    8.163583   14.186394    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618428    6.688067   16.286627    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322021    8.907632   16.287189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044298    6.685978   16.283135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306266    1.491177   14.195263    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613032    3.712337   14.194505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198831    4.452253   16.296291    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594116    2.226053   16.272617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179383    5.934889   14.202440    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459459    8.165104   14.181709    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752551    8.901565   16.259235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464176    6.702484   16.283676    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181122    8.915864   16.261806    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301329    1.229337   20.062736    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119016    2.085157   19.078409    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846609    2.101480   20.877442    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915492    4.272494   19.800574    ( 0.0000,  0.0000,  0.0000)
  52 H      3.038938    3.358875   17.368702    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653501    3.572425   20.085298    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851248    4.733985   19.055553    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498505    1.295060   20.759029    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237399    3.430891   20.099724    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432342    5.898555   20.831847    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707708    6.621620   20.957155    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802158    8.684678   20.051680    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000815    8.753515   19.026629    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594469    7.834436   20.450550    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970802    8.471328   18.986654    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678265    5.581733   20.367993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587636    7.163926   20.572281    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484807    2.110501   19.995403    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887194    4.230465   19.565262    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097586    8.681360   19.944405    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867895    2.179422   21.043128    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008621    6.772739   21.070411    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821164    8.696274   19.995551    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112478    4.472970   19.972237    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123825    6.362265   20.826597    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:44:45  -6.49   +inf  -266.258492    2             
iter:   2  04:45:51  -7.48  -4.67  -266.258482    2             
iter:   3  04:46:56  -8.34  -4.66  -266.258482    2             

Converged after 3 iterations.

Dipole moment: (30.968803, 28.003100, -1.050376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.587365
Potential:     +456.530832
External:        +0.000000
XC:            -124.830522
Entropy (-ST):   -0.541938
Local:          +10.899543
--------------------------
Free energy:   -266.529452
Extrapolated:  -266.258482

Fermi level: -3.18938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46032    0.23439
  0   295     -3.35363    0.20947
  0   296     -3.32336    0.19811
  0   297     -3.21173    0.13891

  1   294     -3.58578    0.24534
  1   295     -3.46946    0.23568
  1   296     -3.41390    0.22606
  1   297     -3.27892    0.17750



Forces in eV/Ang:
  0 Cu    0.00888    0.00621    0.04522
  1 Cu   -0.00045   -0.00848    0.04887
  2 Cu   -0.00947    0.00409    0.04074
  3 Cu   -0.00396   -0.00508    0.04470
  4 Cu    0.04651    0.00010   -0.05189
  5 Cu    0.00017    0.00904   -0.07459
  6 Cu    0.00880    0.03372   -0.00491
  7 Cu    0.00412    0.00134   -0.05676
  8 Cu   -0.00090   -0.00322   -0.00164
  9 Cu    0.00046   -0.00161   -0.00280
 10 Cu   -0.00009   -0.00328   -0.00327
 11 Cu   -0.00090   -0.00210    0.00152
 12 Cu   -0.00371   -0.00653   -0.00193
 13 Cu   -0.00263   -0.00760   -0.00562
 14 Cu    0.00485   -0.00741    0.00186
 15 Cu   -0.00107   -0.01037   -0.00768
 16 Cu   -0.00038    0.01404    0.03311
 17 Cu   -0.00622    0.00483    0.04097
 18 Cu    0.00081    0.00520    0.05225
 19 Cu    0.01232    0.00301    0.04053
 20 Cu    0.00611   -0.01145   -0.04214
 21 Cu   -0.00862    0.00937   -0.00726
 22 Cu    0.01112    0.01520    0.00060
 23 Cu   -0.00002   -0.00369    0.00052
 24 Cu   -0.00016   -0.00381   -0.00115
 25 Cu    0.00023   -0.00351   -0.00122
 26 Cu   -0.00013   -0.00412   -0.00121
 27 Cu   -0.00219   -0.00531   -0.00273
 28 Cu   -0.00115   -0.00539    0.00016
 29 Cu    0.00015   -0.00700   -0.00157
 30 Cu    0.00200   -0.00695    0.04409
 31 Cu    0.00601   -0.00831    0.03340
 32 Cu    0.02346    0.01403    0.01250
 33 Cu   -0.01383   -0.00970   -0.07670
 34 Cu   -0.00080   -0.00276   -0.00167
 35 Cu   -0.00021   -0.00186   -0.00104
 36 Cu   -0.00541   -0.00393   -0.00812
 37 Cu   -0.00753   -0.00558   -0.00181
 38 Cu   -0.00050    0.00636    0.05289
 39 Cu   -0.00584   -0.00485    0.04478
 40 Cu    0.00179   -0.01095   -0.02079
 41 Cu    0.01658   -0.03619    0.00435
 42 Cu    0.02368    0.05330   -0.05005
 43 Cu   -0.00023   -0.00243   -0.00170
 44 Cu    0.00011   -0.00274   -0.00176
 45 Cu    0.00070   -0.00380   -0.00204
 46 Cu   -0.00046   -0.00211   -0.00476
 47 Cu   -0.00215   -0.00514   -0.00272
 48 H    -0.00236    0.00499   -0.00208
 49 H    -0.02583   -0.00796   -0.00650
 50 H     0.00302   -0.00153   -0.00088
 51 H     0.00161    0.02131    0.02074
 52 H    -0.07669   -0.02130   -0.02121
 53 H    -0.00213   -0.00267    0.00332
 54 H    -0.00449   -0.00023    0.00756
 55 H     0.00122    0.00212   -0.01071
 56 H     0.00434    0.02098    0.00842
 57 H     0.00016    0.00155    0.00200
 58 H     0.00192    0.00607    0.00171
 59 H    -0.00241    0.00004   -0.00022
 60 H    -0.00028    0.00521    0.00449
 61 H    -0.00336   -0.00521    0.00370
 62 H    -0.00003   -0.00811    0.00056
 63 H     0.00799    0.00149    0.00492
 64 H     0.00721    0.00154    0.00839
 65 O     0.00410   -0.00582    0.01938
 66 O     0.00272    0.02335    0.01643
 67 O    -0.00083   -0.00380   -0.00155
 68 O    -0.00095    0.00169   -0.01019
 69 O     0.00187    0.00586    0.00308
 70 O     0.00091    0.00310   -0.00388
 71 O    -0.00855    0.00431    0.00120
 72 O     0.01301    0.00632    0.00199

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185961    1.494959   14.199211    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464730    3.716215   14.174055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745299    1.489817   14.190013    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029230    3.715140   14.206405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351254    4.462597   16.280722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044555    2.225072   16.309640    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768625    4.461540   16.362868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465033    2.229637   16.310952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745765    5.924872   14.221572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033621    8.163444   14.185794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314418    5.937099   14.196026    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595167    8.163525   14.186379    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618299    6.687988   16.286612    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321910    8.907569   16.287211    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044168    6.685868   16.283096    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306170    1.491135   14.195287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612940    3.712265   14.194446    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198456    4.452288   16.295936    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593923    2.225971   16.272587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179339    5.934859   14.202365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459419    8.165075   14.181679    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752475    8.901466   16.259225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464068    6.702406   16.283558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180987    8.915762   16.261804    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301376    1.229329   20.062771    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118584    2.084985   19.078691    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846610    2.101560   20.877325    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915602    4.272541   19.800427    ( 0.0000,  0.0000,  0.0000)
  52 H      3.039852    3.358048   17.368617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653702    3.572420   20.085329    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851162    4.734030   19.055618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498530    1.295101   20.758727    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237553    3.431011   20.099539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432289    5.898549   20.831922    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707659    6.621629   20.957181    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802167    8.684656   20.051693    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000873    8.753719   19.026704    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594393    7.834400   20.450584    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970814    8.471135   18.986645    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678435    5.581712   20.367770    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587641    7.163829   20.572408    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484793    2.110518   19.995493    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887252    4.230490   19.564976    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097554    8.681285   19.944395    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867853    2.179512   21.042830    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008590    6.772736   21.070451    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821170    8.696309   19.995603    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112498    4.473039   19.972288    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123830    6.362168   20.826666    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:53  -5.99   +inf  -266.258598    2             
iter:   2  04:52:59  -7.04  -4.51  -266.258523    2             
iter:   3  04:54:04  -7.62  -4.50  -266.258490    2             

Converged after 3 iterations.

Dipole moment: (30.984891, 28.007979, -1.050359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.479898
Potential:     +456.434548
External:        +0.000000
XC:            -124.841327
Entropy (-ST):   -0.541885
Local:          +10.899128
--------------------------
Free energy:   -266.529433
Extrapolated:  -266.258490

Fermi level: -3.18932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46016    0.23438
  0   295     -3.35358    0.20947
  0   296     -3.32324    0.19809
  0   297     -3.21170    0.13893

  1   294     -3.58571    0.24534
  1   295     -3.46940    0.23568
  1   296     -3.41382    0.22605
  1   297     -3.27890    0.17752



Forces in eV/Ang:
  0 Cu    0.00888    0.00490    0.04453
  1 Cu   -0.00193   -0.00803    0.04938
  2 Cu   -0.00818    0.00355    0.04091
  3 Cu   -0.00306   -0.00419    0.04478
  4 Cu    0.04592   -0.00046   -0.05177
  5 Cu   -0.00018    0.01016   -0.07360
  6 Cu    0.00886    0.03219   -0.00387
  7 Cu    0.00478    0.00191   -0.05543
  8 Cu   -0.00109   -0.00273   -0.00142
  9 Cu   -0.00143   -0.00263   -0.00079
 10 Cu   -0.00117   -0.00417   -0.00526
 11 Cu   -0.00122   -0.00307   -0.00163
 12 Cu    0.00210   -0.00160   -0.00247
 13 Cu   -0.00312   -0.00963   -0.01119
 14 Cu   -0.00522   -0.00026    0.00396
 15 Cu   -0.00769   -0.00684   -0.00837
 16 Cu   -0.00142    0.01488    0.03270
 17 Cu   -0.00594    0.00427    0.04006
 18 Cu   -0.00005    0.00625    0.05071
 19 Cu    0.01041    0.00249    0.03890
 20 Cu    0.00568   -0.01023   -0.04172
 21 Cu   -0.00921    0.00882   -0.00862
 22 Cu    0.01116    0.01424   -0.00001
 23 Cu   -0.00115   -0.00300    0.00308
 24 Cu    0.00061   -0.00274   -0.00038
 25 Cu    0.00087   -0.00166   -0.00001
 26 Cu   -0.00028   -0.00252    0.00002
 27 Cu    0.00223   -0.00556    0.00205
 28 Cu    0.00055   -0.01006   -0.00263
 29 Cu   -0.00239   -0.00546    0.00151
 30 Cu    0.00074   -0.00767    0.04452
 31 Cu    0.00662   -0.00768    0.03493
 32 Cu    0.02303    0.01499    0.01498
 33 Cu   -0.01346   -0.01078   -0.07578
 34 Cu    0.00053   -0.00407   -0.00416
 35 Cu    0.00233   -0.00369   -0.00140
 36 Cu   -0.00046   -0.00135   -0.00184
 37 Cu    0.00010   -0.00470   -0.00515
 38 Cu    0.00139    0.00715    0.05218
 39 Cu   -0.00421   -0.00594    0.04243
 40 Cu    0.00184   -0.00985   -0.02131
 41 Cu    0.01687   -0.03576    0.00303
 42 Cu    0.02417    0.05209   -0.05219
 43 Cu    0.00024   -0.00242    0.00201
 44 Cu   -0.00055   -0.00152    0.00084
 45 Cu   -0.00210   -0.00998   -0.00205
 46 Cu   -0.00200   -0.00539    0.00312
 47 Cu   -0.00089   -0.00777   -0.00111
 48 H    -0.00048    0.00222   -0.00134
 49 H    -0.02773   -0.00891   -0.01125
 50 H     0.00131   -0.00145    0.00023
 51 H     0.00010    0.02213    0.02061
 52 H    -0.07617   -0.02133   -0.02034
 53 H    -0.00020    0.00072    0.00304
 54 H    -0.00303   -0.00025    0.01019
 55 H     0.00076    0.00296   -0.01042
 56 H     0.00371    0.02102    0.00829
 57 H     0.00145   -0.00011    0.00119
 58 H     0.00192    0.00603    0.00168
 59 H    -0.00215   -0.00020   -0.00032
 60 H    -0.00087    0.00482    0.00588
 61 H    -0.00188   -0.00382    0.00259
 62 H     0.00069   -0.00808    0.00313
 63 H     0.00722    0.00124    0.00434
 64 H     0.00619    0.00260    0.00803
 65 O     0.01160   -0.01671    0.03010
 66 O     0.00342    0.02581    0.01733
 67 O    -0.00182   -0.00087   -0.00068
 68 O    -0.00197    0.00220   -0.00827
 69 O    -0.00075    0.00588    0.00447
 70 O     0.00381    0.00184   -0.00470
 71 O    -0.00615    0.00694   -0.00071
 72 O     0.01226    0.00784    0.00104

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185883    1.494898   14.199203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464643    3.716161   14.174084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745232    1.489729   14.189888    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029138    3.715069   14.206343    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351053    4.462525   16.280673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044150    2.225064   16.309792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768502    4.461405   16.362914    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464893    2.229452   16.310866    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745682    5.924767   14.221609    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033570    8.163382   14.185778    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314369    5.937040   14.195988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595116    8.163462   14.186369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.618163    6.687895   16.286613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321780    8.907468   16.287221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044002    6.685743   16.283065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306060    1.491078   14.195305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612841    3.712172   14.194373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198035    4.452343   16.295539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593729    2.225877   16.272529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179284    5.934826   14.202293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459366    8.165046   14.181658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752367    8.901316   16.259212    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463928    6.702293   16.283458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180835    8.915624   16.261805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301411    1.229350   20.062810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117982    2.084764   19.078882    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846608    2.101659   20.877186    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915714    4.272615   19.800252    ( 0.0000,  0.0000,  0.0000)
  52 H      3.040984    3.357012   17.368524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653946    3.572420   20.085367    ( 0.0000,  0.0000,  0.0000)
  54 H      0.851074    4.734078   19.055746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498560    1.295169   20.758356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237739    3.431162   20.099310    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432237    5.898520   20.832007    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707606    6.621638   20.957213    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802170    8.684629   20.051709    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000934    8.753969   19.026829    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594308    7.834359   20.450621    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970833    8.470899   18.986657    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678636    5.581681   20.367491    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587642    7.163716   20.572564    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484860    2.110427   19.995803    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887339    4.230540   19.564641    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097509    8.681209   19.944382    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867786    2.179634   21.042462    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008528    6.772744   21.070515    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821211    8.696357   19.995628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112537    4.473145   19.972308    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123841    6.362077   20.826735    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:53  -5.22   +inf  -266.259085    2             
iter:   2  05:00:58  -6.20  -4.14  -266.258647    2             
iter:   3  05:02:03  -6.83  -4.11  -266.258525    2             
iter:   4  05:03:09  -6.02  -4.37  -266.258438    2             
iter:   5  05:04:15  -6.83  -4.59  -266.258441    2             
iter:   6  05:05:20  -7.48  -4.96  -266.258445    2             

Converged after 6 iterations.

Dipole moment: (30.998867, 28.020294, -1.051116) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.527208
Potential:     +456.477255
External:        +0.000000
XC:            -124.835317
Entropy (-ST):   -0.541892
Local:          +10.897771
--------------------------
Free energy:   -266.529391
Extrapolated:  -266.258445

Fermi level: -3.18963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46058    0.23440
  0   295     -3.35386    0.20946
  0   296     -3.32348    0.19806
  0   297     -3.21200    0.13893

  1   294     -3.58598    0.24534
  1   295     -3.46980    0.23569
  1   296     -3.41412    0.22605
  1   297     -3.27918    0.17751



Forces in eV/Ang:
  0 Cu    0.00899    0.00535    0.04536
  1 Cu   -0.00116   -0.00821    0.04962
  2 Cu   -0.00887    0.00371    0.04132
  3 Cu   -0.00351   -0.00455    0.04521
  4 Cu    0.04601    0.00001   -0.05142
  5 Cu   -0.00043    0.00946   -0.07379
  6 Cu    0.00880    0.03258   -0.00424
  7 Cu    0.00500    0.00134   -0.05581
  8 Cu   -0.00144   -0.00343   -0.00037
  9 Cu   -0.00033   -0.00271   -0.00014
 10 Cu   -0.00035   -0.00404   -0.00284
 11 Cu   -0.00088   -0.00308    0.00066
 12 Cu   -0.00093   -0.00459    0.00097
 13 Cu    0.00014   -0.01045   -0.00742
 14 Cu   -0.00426   -0.00176    0.00583
 15 Cu   -0.00948   -0.00833   -0.00720
 16 Cu   -0.00096    0.01463    0.03339
 17 Cu   -0.00615    0.00452    0.04101
 18 Cu    0.00034    0.00590    0.05193
 19 Cu    0.01137    0.00274    0.04023
 20 Cu    0.00581   -0.01076   -0.04146
 21 Cu   -0.00902    0.00927   -0.00769
 22 Cu    0.01093    0.01475    0.00017
 23 Cu   -0.00021   -0.00324    0.00232
 24 Cu    0.00039   -0.00324    0.00057
 25 Cu   -0.00014   -0.00231    0.00039
 26 Cu   -0.00083   -0.00306    0.00056
 27 Cu   -0.00068   -0.00488    0.00264
 28 Cu   -0.00083   -0.00710    0.00136
 29 Cu   -0.00128   -0.00610    0.00282
 30 Cu    0.00130   -0.00742    0.04483
 31 Cu    0.00628   -0.00794    0.03477
 32 Cu    0.02291    0.01439    0.01444
 33 Cu   -0.01367   -0.01041   -0.07587
 34 Cu   -0.00069   -0.00366   -0.00106
 35 Cu   -0.00006   -0.00362   -0.00080
 36 Cu   -0.00044   -0.00478    0.00087
 37 Cu   -0.00364   -0.00515    0.00143
 38 Cu    0.00055    0.00689    0.05299
 39 Cu   -0.00496   -0.00550    0.04401
 40 Cu    0.00163   -0.01025   -0.02095
 41 Cu    0.01682   -0.03624    0.00396
 42 Cu    0.02406    0.05255   -0.05108
 43 Cu   -0.00039   -0.00184    0.00042
 44 Cu   -0.00035   -0.00212    0.00072
 45 Cu   -0.00079   -0.00759    0.00018
 46 Cu   -0.00135   -0.00491    0.00318
 47 Cu   -0.00199   -0.00611    0.00128
 48 H    -0.00011    0.00076   -0.00138
 49 H    -0.01836   -0.00755    0.00359
 50 H     0.00132   -0.00161    0.00152
 51 H     0.00076    0.02192    0.02110
 52 H    -0.07608   -0.02031   -0.01937
 53 H    -0.00214   -0.00020    0.00288
 54 H    -0.00394    0.00035    0.00570
 55 H     0.00042    0.00278   -0.00866
 56 H     0.00278    0.02090    0.00841
 57 H     0.00073    0.00146    0.00145
 58 H     0.00190    0.00603    0.00173
 59 H    -0.00128    0.00014   -0.00045
 60 H    -0.00032    0.00390    0.00157
 61 H    -0.00192   -0.00415    0.00314
 62 H     0.00031   -0.00679    0.00265
 63 H     0.00673    0.00212    0.00610
 64 H     0.00596    0.00362    0.00711
 65 O     0.01216   -0.01039    0.01492
 66 O     0.00337    0.02556    0.02082
 67 O    -0.00039   -0.00198   -0.00325
 68 O    -0.00038   -0.00218   -0.00101
 69 O    -0.00088    0.00613    0.00278
 70 O     0.00081   -0.00114   -0.00224
 71 O    -0.00632    0.00590   -0.00025
 72 O     0.01178    0.00415    0.00198

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185786    1.494821   14.199203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464537    3.716089   14.174133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745153    1.489619   14.189754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029031    3.714977   14.206277    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350813    4.462439   16.280640    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043690    2.225035   16.309982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768307    4.461275   16.362991    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464672    2.229243   16.310770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745586    5.924644   14.221660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033509    8.163307   14.185773    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314307    5.936972   14.195957    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595048    8.163390   14.186370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617995    6.687791   16.286639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321618    8.907348   16.287251    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043804    6.685596   16.283057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305921    1.491007   14.195341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612713    3.712055   14.194288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197558    4.452391   16.295116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593501    2.225767   16.272496    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179212    5.934794   14.202212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459299    8.165012   14.181646    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752232    8.901124   16.259214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463756    6.702144   16.283381    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180652    8.915458   16.261833    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301434    1.229393   20.062855    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117254    2.084495   19.079091    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846605    2.101780   20.877032    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915836    4.272721   19.800049    ( 0.0000,  0.0000,  0.0000)
  52 H      3.042384    3.355731   17.368434    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654227    3.572417   20.085413    ( 0.0000,  0.0000,  0.0000)
  54 H      0.850978    4.734134   19.055913    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498593    1.295268   20.757915    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237958    3.431351   20.099028    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432179    5.898475   20.832107    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707548    6.621647   20.957256    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802173    8.684602   20.051727    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001004    8.754268   19.026975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594212    7.834307   20.450667    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970859    8.470621   18.986692    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678868    5.581644   20.367159    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587636    7.163594   20.572746    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485030    2.110260   19.996246    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887461    4.230618   19.564278    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097462    8.681122   19.944345    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867702    2.179755   21.042075    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008426    6.772768   21.070596    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821268    8.696396   19.995641    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112599    4.473286   19.972292    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123855    6.361960   20.826810    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:55  -5.35   +inf  -266.260034    3             
iter:   2  05:10:01  -5.26  -3.60  -266.259565    2             
iter:   3  05:11:06  -6.11  -3.75  -266.258409    2             
iter:   4  05:12:11  -6.19  -4.36  -266.258392    2             
iter:   5  05:13:17  -7.64  -4.76  -266.258393    2             

Converged after 5 iterations.

Dipole moment: (31.019735, 28.035218, -1.050646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.618565
Potential:     +456.558086
External:        +0.000000
XC:            -124.825376
Entropy (-ST):   -0.541895
Local:          +10.898408
--------------------------
Free energy:   -266.529340
Extrapolated:  -266.258393

Fermi level: -3.18916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46013    0.23440
  0   295     -3.35341    0.20947
  0   296     -3.32303    0.19807
  0   297     -3.21158    0.13895

  1   294     -3.58549    0.24534
  1   295     -3.46935    0.23569
  1   296     -3.41363    0.22605
  1   297     -3.27867    0.17748



Forces in eV/Ang:
  0 Cu    0.00901    0.00533    0.04558
  1 Cu   -0.00109   -0.00832    0.04984
  2 Cu   -0.00890    0.00364    0.04165
  3 Cu   -0.00352   -0.00466    0.04547
  4 Cu    0.04605   -0.00006   -0.05087
  5 Cu   -0.00041    0.00931   -0.07356
  6 Cu    0.00863    0.03258   -0.00382
  7 Cu    0.00484    0.00127   -0.05560
  8 Cu   -0.00129   -0.00301   -0.00035
  9 Cu    0.00000   -0.00246   -0.00066
 10 Cu   -0.00001   -0.00348   -0.00192
 11 Cu   -0.00046   -0.00291    0.00170
 12 Cu   -0.00123   -0.00526   -0.00022
 13 Cu   -0.00042   -0.00902   -0.00705
 14 Cu   -0.00073   -0.00299    0.00345
 15 Cu   -0.00602   -0.00812   -0.00720
 16 Cu   -0.00094    0.01467    0.03376
 17 Cu   -0.00621    0.00465    0.04138
 18 Cu    0.00044    0.00596    0.05218
 19 Cu    0.01148    0.00283    0.04039
 20 Cu    0.00588   -0.01089   -0.04119
 21 Cu   -0.00894    0.00914   -0.00717
 22 Cu    0.01087    0.01475    0.00065
 23 Cu    0.00016   -0.00311    0.00188
 24 Cu    0.00033   -0.00298    0.00063
 25 Cu    0.00029   -0.00277    0.00073
 26 Cu   -0.00067   -0.00294    0.00043
 27 Cu   -0.00114   -0.00487    0.00082
 28 Cu   -0.00095   -0.00615    0.00038
 29 Cu   -0.00014   -0.00600    0.00185
 30 Cu    0.00132   -0.00749    0.04489
 31 Cu    0.00623   -0.00802    0.03501
 32 Cu    0.02282    0.01430    0.01473
 33 Cu   -0.01375   -0.01037   -0.07542
 34 Cu   -0.00060   -0.00310   -0.00090
 35 Cu    0.00003   -0.00283   -0.00011
 36 Cu   -0.00183   -0.00439   -0.00191
 37 Cu   -0.00440   -0.00464   -0.00086
 38 Cu    0.00045    0.00699    0.05327
 39 Cu   -0.00502   -0.00534    0.04431
 40 Cu    0.00154   -0.01033   -0.02066
 41 Cu    0.01673   -0.03621    0.00443
 42 Cu    0.02397    0.05255   -0.05050
 43 Cu   -0.00058   -0.00214    0.00034
 44 Cu   -0.00015   -0.00195    0.00037
 45 Cu   -0.00005   -0.00570   -0.00054
 46 Cu   -0.00086   -0.00410    0.00125
 47 Cu   -0.00173   -0.00510   -0.00044
 48 H     0.00386   -0.00579    0.00059
 49 H    -0.01128   -0.00829    0.02709
 50 H     0.00007   -0.00127    0.00162
 51 H     0.00252    0.02220    0.01993
 52 H    -0.07186   -0.02345   -0.01907
 53 H    -0.00131    0.00071    0.00306
 54 H    -0.00616    0.00284   -0.00058
 55 H    -0.00036    0.00246   -0.01040
 56 H     0.00344    0.01992    0.00762
 57 H    -0.00083    0.00423    0.00243
 58 H     0.00069    0.00599    0.00187
 59 H     0.00043    0.00035   -0.00084
 60 H     0.00088    0.00525   -0.00325
 61 H    -0.00211   -0.00426    0.00315
 62 H     0.00020   -0.00790    0.00051
 63 H     0.00768    0.00317    0.00580
 64 H     0.00585    0.00387    0.00727
 65 O    -0.00102   -0.00886    0.00677
 66 O     0.00443    0.02533    0.01918
 67 O     0.00150   -0.00619   -0.00357
 68 O     0.00064    0.00161   -0.00679
 69 O     0.00088    0.00549    0.00341
 70 O    -0.00005    0.00221   -0.00042
 71 O    -0.00651    0.00264    0.00241
 72 O     0.01304    0.00532    0.00044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185666    1.494728   14.199214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464413    3.715997   14.174200    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745062    1.489488   14.189617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028910    3.714861   14.206217    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350524    4.462327   16.280612    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043160    2.224991   16.310219    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.768063    4.461139   16.363083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464388    2.229002   16.310662    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745478    5.924498   14.221723    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033436    8.163218   14.185780    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314232    5.936888   14.195939    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594964    8.163307   14.186382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617782    6.687672   16.286677    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321415    8.907212   16.287296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043579    6.685420   16.283066    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305748    1.490924   14.195401    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612552    3.711915   14.194195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197000    4.452436   16.294632    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593221    2.225640   16.272468    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179117    5.934759   14.202118    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459218    8.164974   14.181643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752073    8.900899   16.259225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463549    6.701958   16.283311    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180433    8.915266   16.261873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301483    1.229392   20.062928    ( 0.0000,  0.0000,  0.0000)
  49 H      7.116448    2.084157   19.079577    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846586    2.101929   20.876860    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915989    4.272876   19.799810    ( 0.0000,  0.0000,  0.0000)
  52 H      3.044123    3.354114   17.368345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654557    3.572420   20.085471    ( 0.0000,  0.0000,  0.0000)
  54 H      0.850848    4.734228   19.056060    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498622    1.295400   20.757368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238226    3.431584   20.098682    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432100    5.898440   20.832237    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707473    6.621657   20.957311    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802194    8.684577   20.051743    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001097    8.754640   19.027095    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594100    7.834240   20.450724    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970892    8.470278   18.986732    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679150    5.581613   20.366765    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587622    7.163463   20.572966    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485183    2.110014   19.996767    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887639    4.230738   19.563872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097432    8.680974   19.944272    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867610    2.179914   21.041602    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008295    6.772805   21.070703    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821335    8.696460   19.995659    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112685    4.473436   19.972263    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123889    6.361827   20.826879    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:08  -5.24   +inf  -266.260865    3             
iter:   2  05:18:13  -5.07  -3.52  -266.260140    2             
iter:   3  05:19:18  -5.98  -3.63  -266.258333    2             
iter:   4  05:20:24  -6.38  -4.58  -266.258308    2             
iter:   5  05:21:29  -7.44  -4.75  -266.258320    2             

Converged after 5 iterations.

Dipole moment: (31.046503, 28.051436, -1.050328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.577236
Potential:     +456.519368
External:        +0.000000
XC:            -124.829688
Entropy (-ST):   -0.541896
Local:          +10.900185
--------------------------
Free energy:   -266.529268
Extrapolated:  -266.258320

Fermi level: -3.18904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46001    0.23440
  0   295     -3.35329    0.20947
  0   296     -3.32290    0.19807
  0   297     -3.21150    0.13898

  1   294     -3.58534    0.24534
  1   295     -3.46927    0.23570
  1   296     -3.41347    0.22604
  1   297     -3.27850    0.17746



Forces in eV/Ang:
  0 Cu    0.00902    0.00520    0.04526
  1 Cu   -0.00115   -0.00828    0.04959
  2 Cu   -0.00881    0.00354    0.04129
  3 Cu   -0.00344   -0.00458    0.04514
  4 Cu    0.04582    0.00002   -0.05116
  5 Cu   -0.00071    0.00929   -0.07394
  6 Cu    0.00855    0.03215   -0.00415
  7 Cu    0.00510    0.00108   -0.05595
  8 Cu   -0.00133   -0.00293   -0.00047
  9 Cu   -0.00000   -0.00242   -0.00076
 10 Cu   -0.00000   -0.00343   -0.00190
 11 Cu   -0.00033   -0.00283    0.00146
 12 Cu   -0.00051   -0.00511   -0.00102
 13 Cu    0.00083   -0.00931   -0.00890
 14 Cu   -0.00298   -0.00210    0.00282
 15 Cu   -0.00758   -0.00665   -0.00805
 16 Cu   -0.00104    0.01477    0.03337
 17 Cu   -0.00624    0.00460    0.04100
 18 Cu    0.00041    0.00608    0.05171
 19 Cu    0.01141    0.00276    0.03998
 20 Cu    0.00572   -0.01078   -0.04142
 21 Cu   -0.00914    0.00920   -0.00759
 22 Cu    0.01074    0.01470    0.00013
 23 Cu    0.00028   -0.00285    0.00160
 24 Cu    0.00045   -0.00287    0.00037
 25 Cu    0.00004   -0.00246    0.00062
 26 Cu   -0.00079   -0.00257    0.00016
 27 Cu   -0.00078   -0.00456    0.00007
 28 Cu   -0.00075   -0.00589   -0.00092
 29 Cu   -0.00017   -0.00576    0.00102
 30 Cu    0.00122   -0.00759    0.04458
 31 Cu    0.00622   -0.00797    0.03473
 32 Cu    0.02258    0.01432    0.01492
 33 Cu   -0.01371   -0.01058   -0.07573
 34 Cu   -0.00045   -0.00313   -0.00110
 35 Cu    0.00017   -0.00301   -0.00026
 36 Cu   -0.00011   -0.00500   -0.00058
 37 Cu   -0.00368   -0.00427   -0.00055
 38 Cu    0.00057    0.00708    0.05281
 39 Cu   -0.00491   -0.00541    0.04377
 40 Cu    0.00147   -0.01012   -0.02106
 41 Cu    0.01679   -0.03635    0.00418
 42 Cu    0.02415    0.05234   -0.05102
 43 Cu   -0.00037   -0.00195    0.00033
 44 Cu   -0.00019   -0.00191    0.00024
 45 Cu   -0.00029   -0.00609   -0.00211
 46 Cu   -0.00084   -0.00466    0.00137
 47 Cu   -0.00153   -0.00479   -0.00132
 48 H     0.00835   -0.01398    0.00108
 49 H    -0.00486   -0.00804    0.04438
 50 H    -0.00054   -0.00111    0.00249
 51 H     0.00494    0.02256    0.01919
 52 H    -0.06885   -0.02474   -0.01842
 53 H    -0.00060    0.00226    0.00292
 54 H    -0.00765    0.00433   -0.00555
 55 H    -0.00105    0.00226   -0.01063
 56 H     0.00362    0.01868    0.00798
 57 H    -0.00209    0.00713    0.00338
 58 H    -0.00099    0.00578    0.00186
 59 H     0.00163    0.00038   -0.00091
 60 H     0.00134    0.00555   -0.00672
 61 H    -0.00140   -0.00364    0.00267
 62 H    -0.00006   -0.00868   -0.00236
 63 H     0.00775    0.00385    0.00609
 64 H     0.00565    0.00413    0.00714
 65 O    -0.01932    0.00135   -0.02335
 66 O     0.00179    0.02749    0.02127
 67 O     0.00286   -0.00738   -0.00058
 68 O     0.00266    0.00299   -0.00459
 69 O     0.00464    0.00169    0.00292
 70 O    -0.00348    0.00139    0.00607
 71 O    -0.00526   -0.00280    0.01022
 72 O     0.01252    0.00433   -0.00038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185522    1.494619   14.199235    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464269    3.715882   14.174288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744958    1.489332   14.189479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028773    3.714718   14.206163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350186    4.462184   16.280582    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042564    2.224927   16.310486    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.767735    4.461004   16.363187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464013    2.228743   16.310528    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745359    5.924330   14.221800    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033351    8.163114   14.185800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314142    5.936787   14.195935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594858    8.163215   14.186405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617521    6.687538   16.286718    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321167    8.907061   16.287341    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043322    6.685214   16.283086    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305538    1.490827   14.195486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612354    3.711747   14.194092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196370    4.452466   16.294095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592891    2.225498   16.272449    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178998    5.934722   14.202011    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459119    8.164930   14.181649    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751882    8.900631   16.259228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463303    6.701721   16.283251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180177    8.915049   16.261916    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301620    1.229236   20.063038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115632    2.083743   19.080601    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846541    2.102110   20.876679    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916209    4.273100   19.799528    ( 0.0000,  0.0000,  0.0000)
  52 H      3.046274    3.352095   17.368264    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654955    3.572449   20.085541    ( 0.0000,  0.0000,  0.0000)
  54 H      0.850665    4.734384   19.056119    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498639    1.295567   20.756694    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238552    3.431860   20.098273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431978    5.898454   20.832412    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707357    6.621665   20.957382    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802251    8.684557   20.051754    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001221    8.755101   19.027139    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593979    7.834162   20.450787    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970929    8.469850   18.986742    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679488    5.581597   20.366307    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587597    7.163327   20.573227    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485086    2.109805   19.996995    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887849    4.230940   19.563451    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097439    8.680741   19.944198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867534    2.180132   21.041058    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008179    6.772809   21.070835    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821370    8.696542   19.995762    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112814    4.473526   19.972318    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123941    6.361665   20.826931    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:25  -5.30   +inf  -266.259679    2             
iter:   2  05:27:30  -5.36  -3.66  -266.259254    2             
iter:   3  05:28:36  -6.26  -3.76  -266.258307    2             
iter:   4  05:29:41  -6.13  -4.54  -266.258268    2             
iter:   5  05:30:47  -7.55  -4.71  -266.258273    2             

Converged after 5 iterations.

Dipole moment: (31.074727, 28.069797, -1.050257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.544492
Potential:     +456.490706
External:        +0.000000
XC:            -124.836490
Entropy (-ST):   -0.541889
Local:          +10.902948
--------------------------
Free energy:   -266.529217
Extrapolated:  -266.258273

Fermi level: -3.18878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45973    0.23440
  0   295     -3.35303    0.20947
  0   296     -3.32264    0.19806
  0   297     -3.21128    0.13900

  1   294     -3.58504    0.24534
  1   295     -3.46907    0.23571
  1   296     -3.41318    0.22603
  1   297     -3.27821    0.17744



Forces in eV/Ang:
  0 Cu    0.00901    0.00514    0.04583
  1 Cu   -0.00115   -0.00823    0.05019
  2 Cu   -0.00879    0.00349    0.04186
  3 Cu   -0.00345   -0.00454    0.04565
  4 Cu    0.04561    0.00014   -0.05080
  5 Cu   -0.00099    0.00912   -0.07377
  6 Cu    0.00840    0.03181   -0.00405
  7 Cu    0.00532    0.00079   -0.05566
  8 Cu   -0.00139   -0.00297   -0.00046
  9 Cu    0.00010   -0.00215   -0.00092
 10 Cu    0.00001   -0.00349   -0.00162
 11 Cu   -0.00039   -0.00260    0.00150
 12 Cu   -0.00035   -0.00475   -0.00151
 13 Cu    0.00090   -0.00933   -0.01000
 14 Cu   -0.00436   -0.00181    0.00265
 15 Cu   -0.00820   -0.00603   -0.00858
 16 Cu   -0.00106    0.01484    0.03394
 17 Cu   -0.00625    0.00458    0.04163
 18 Cu    0.00038    0.00616    0.05225
 19 Cu    0.01141    0.00272    0.04058
 20 Cu    0.00560   -0.01078   -0.04103
 21 Cu   -0.00931    0.00929   -0.00725
 22 Cu    0.01059    0.01474    0.00022
 23 Cu    0.00035   -0.00255    0.00136
 24 Cu    0.00035   -0.00297    0.00022
 25 Cu   -0.00024   -0.00226    0.00056
 26 Cu   -0.00093   -0.00246    0.00003
 27 Cu   -0.00063   -0.00441   -0.00021
 28 Cu   -0.00093   -0.00604   -0.00184
 29 Cu   -0.00027   -0.00549    0.00084
 30 Cu    0.00120   -0.00765    0.04512
 31 Cu    0.00624   -0.00794    0.03527
 32 Cu    0.02234    0.01421    0.01557
 33 Cu   -0.01367   -0.01069   -0.07552
 34 Cu   -0.00044   -0.00321   -0.00105
 35 Cu    0.00015   -0.00290   -0.00016
 36 Cu    0.00081   -0.00493    0.00007
 37 Cu   -0.00321   -0.00397   -0.00114
 38 Cu    0.00063    0.00714    0.05325
 39 Cu   -0.00489   -0.00547    0.04431
 40 Cu    0.00140   -0.00998   -0.02087
 41 Cu    0.01678   -0.03657    0.00474
 42 Cu    0.02433    0.05223   -0.05074
 43 Cu   -0.00018   -0.00181    0.00026
 44 Cu   -0.00012   -0.00212    0.00017
 45 Cu   -0.00048   -0.00622   -0.00259
 46 Cu   -0.00082   -0.00485    0.00166
 47 Cu   -0.00123   -0.00482   -0.00211
 48 H     0.00620   -0.01283   -0.00084
 49 H    -0.01174   -0.00789    0.02834
 50 H     0.00124   -0.00099    0.00279
 51 H     0.00617    0.02286    0.01892
 52 H    -0.06537   -0.02569   -0.01771
 53 H    -0.00202    0.00080    0.00296
 54 H    -0.00681    0.00298   -0.00221
 55 H    -0.00114    0.00360   -0.00990
 56 H     0.00330    0.01776    0.00832
 57 H    -0.00176    0.00713    0.00369
 58 H    -0.00128    0.00544    0.00189
 59 H     0.00063    0.00036   -0.00059
 60 H     0.00028    0.00510   -0.00315
 61 H    -0.00077   -0.00399    0.00270
 62 H    -0.00029   -0.00914   -0.00452
 63 H     0.00707    0.00364    0.00611
 64 H     0.00608    0.00358    0.00703
 65 O    -0.02642    0.00909   -0.03165
 66 O    -0.00217    0.02962    0.02233
 67 O     0.00272   -0.00610    0.00389
 68 O     0.00184    0.00319   -0.00196
 69 O     0.00812   -0.00116    0.00219
 70 O    -0.00491    0.00112    0.00713
 71 O    -0.00468   -0.00562    0.01261
 72 O     0.01238    0.00516   -0.00107

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185345    1.494488   14.199268    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464102    3.715742   14.174398    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744838    1.489145   14.189342    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028616    3.714545   14.206118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349790    4.462009   16.280541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041890    2.224833   16.310771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.767279    4.460876   16.363306    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463510    2.228469   16.310351    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745225    5.924137   14.221890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033249    8.162989   14.185833    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314027    5.936670   14.195948    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594723    8.163113   14.186437    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617205    6.687388   16.286758    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320860    8.906886   16.287371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043024    6.684972   16.283116    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305281    1.490710   14.195602    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612110    3.711545   14.193977    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195666    4.452480   16.293502    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592506    2.225341   16.272432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178853    5.934686   14.201885    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459000    8.164875   14.181662    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751649    8.900306   16.259210    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463008    6.701417   16.283210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179878    8.914798   16.261950    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301831    1.228900   20.063166    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114698    2.083234   19.082048    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846495    2.102331   20.876492    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916534    4.273424   19.799199    ( 0.0000,  0.0000,  0.0000)
  52 H      3.048970    3.349554   17.368203    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655411    3.572489   20.085628    ( 0.0000,  0.0000,  0.0000)
  54 H      0.850430    4.734596   19.056123    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498639    1.295798   20.755870    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238948    3.432182   20.097796    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431808    5.898530   20.832651    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707183    6.621668   20.957472    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802336    8.684543   20.051764    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001364    8.755665   19.027141    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593854    7.834065   20.450861    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970968    8.469306   18.986679    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679885    5.581597   20.365772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587566    7.163177   20.573540    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484557    2.109768   19.996717    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888034    4.231286   19.563037    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097490    8.680421   19.944193    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867467    2.180425   21.040467    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008137    6.772726   21.070987    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821341    8.696643   19.995988    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113004    4.473495   19.972522    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124017    6.361479   20.826950    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:29  -5.09   +inf  -266.260480    2             
iter:   2  05:36:35  -5.15  -3.56  -266.259768    2             
iter:   3  05:37:40  -6.05  -3.65  -266.258241    2             
iter:   4  05:38:46  -5.81  -4.43  -266.258212    2             
iter:   5  05:39:51  -7.29  -4.58  -266.258184    2             
iter:   6  05:40:57  -6.82  -4.65  -266.258155    2             
iter:   7  05:42:02  -7.70  -5.00  -266.258157    2             

Converged after 7 iterations.

Dipole moment: (31.101632, 28.091272, -1.049465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.498069
Potential:     +456.455308
External:        +0.000000
XC:            -124.845537
Entropy (-ST):   -0.541901
Local:          +10.901092
--------------------------
Free energy:   -266.529107
Extrapolated:  -266.258157

Fermi level: -3.18839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45931    0.23439
  0   295     -3.35257    0.20944
  0   296     -3.32226    0.19807
  0   297     -3.21090    0.13901

  1   294     -3.58466    0.24534
  1   295     -3.46875    0.23572
  1   296     -3.41272    0.22602
  1   297     -3.27771    0.17739



Forces in eV/Ang:
  0 Cu    0.00858    0.00618    0.04579
  1 Cu   -0.00063   -0.00828    0.04965
  2 Cu   -0.00895    0.00412    0.04125
  3 Cu   -0.00389   -0.00488    0.04531
  4 Cu    0.04494    0.00087   -0.05212
  5 Cu   -0.00152    0.00872   -0.07590
  6 Cu    0.00841    0.03201   -0.00589
  7 Cu    0.00514    0.00041   -0.05771
  8 Cu   -0.00127   -0.00357   -0.00124
  9 Cu    0.00041   -0.00208   -0.00309
 10 Cu   -0.00028   -0.00367   -0.00178
 11 Cu   -0.00052   -0.00225    0.00082
 12 Cu   -0.00200   -0.00569   -0.00256
 13 Cu    0.00305   -0.01163   -0.01240
 14 Cu   -0.00936   -0.00251    0.00384
 15 Cu   -0.01311   -0.00602   -0.00960
 16 Cu   -0.00051    0.01399    0.03372
 17 Cu   -0.00605    0.00455    0.04174
 18 Cu    0.00058    0.00522    0.05296
 19 Cu    0.01210    0.00278    0.04141
 20 Cu    0.00553   -0.01159   -0.04193
 21 Cu   -0.00972    0.00967   -0.00745
 22 Cu    0.01062    0.01492   -0.00074
 23 Cu    0.00046   -0.00254   -0.00122
 24 Cu   -0.00050   -0.00411   -0.00097
 25 Cu   -0.00165   -0.00251   -0.00143
 26 Cu   -0.00106   -0.00316   -0.00132
 27 Cu   -0.00212   -0.00328   -0.00030
 28 Cu   -0.00199   -0.00502   -0.00198
 29 Cu   -0.00030   -0.00508   -0.00019
 30 Cu    0.00181   -0.00689    0.04471
 31 Cu    0.00618   -0.00804    0.03412
 32 Cu    0.02265    0.01411    0.01400
 33 Cu   -0.01343   -0.01041   -0.07718
 34 Cu   -0.00156   -0.00302   -0.00026
 35 Cu   -0.00139   -0.00297   -0.00190
 36 Cu    0.00294   -0.00773    0.00322
 37 Cu   -0.00442   -0.00489   -0.00263
 38 Cu   -0.00015    0.00634    0.05336
 39 Cu   -0.00578   -0.00498    0.04518
 40 Cu    0.00169   -0.01034   -0.02171
 41 Cu    0.01630   -0.03738    0.00503
 42 Cu    0.02440    0.05222   -0.05051
 43 Cu    0.00002   -0.00098   -0.00300
 44 Cu   -0.00013   -0.00326   -0.00141
 45 Cu   -0.00102   -0.00634   -0.00231
 46 Cu   -0.00117   -0.00459    0.00156
 47 Cu   -0.00162   -0.00459   -0.00166
 48 H    -0.00519    0.00409   -0.00353
 49 H    -0.03043   -0.00836   -0.03382
 50 H     0.00360   -0.00170    0.00504
 51 H     0.00145    0.02219    0.02107
 52 H    -0.06458   -0.02346   -0.01678
 53 H    -0.00664   -0.00348    0.00250
 54 H    -0.00152   -0.00251    0.01254
 55 H    -0.00102    0.00551   -0.00504
 56 H     0.00008    0.01885    0.00887
 57 H     0.00221    0.00017    0.00138
 58 H     0.00201    0.00566    0.00203
 59 H    -0.00307    0.00044   -0.00035
 60 H    -0.00262    0.00168    0.00868
 61 H    -0.00050   -0.00542    0.00389
 62 H     0.00003   -0.00615   -0.00060
 63 H     0.00436    0.00258    0.00746
 64 H     0.00689    0.00348    0.00579
 65 O     0.03550   -0.00739    0.04512
 66 O     0.00030    0.02667    0.02730
 67 O    -0.00115    0.00248   -0.00046
 68 O    -0.00292   -0.00667    0.01152
 69 O    -0.00099    0.00829    0.00084
 70 O     0.00306   -0.00362   -0.00989
 71 O    -0.00656    0.00692   -0.00872
 72 O     0.01092    0.00664    0.00177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185133    1.494322   14.199302    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463914    3.715577   14.174496    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744695    1.488919   14.189205    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028434    3.714344   14.206072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349300    4.461782   16.280470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041165    2.224666   16.311037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.766591    4.460742   16.363468    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462779    2.228180   16.310111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745079    5.923917   14.221950    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033114    8.162820   14.185859    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313859    5.936530   14.195943    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594554    8.162988   14.186456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616800    6.687242   16.286795    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320468    8.906704   16.287381    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042681    6.684700   16.283140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304952    1.490576   14.195767    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611787    3.711305   14.193820    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194917    4.452425   16.292906    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592036    2.225152   16.272389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178681    5.934665   14.201681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458858    8.164787   14.181658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751360    8.899915   16.259175    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462652    6.701044   16.283188    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179524    8.914514   16.261981    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301918    1.228666   20.063265    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113303    2.082613   19.082857    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846489    2.102580   20.876337    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916893    4.273846   19.798860    ( 0.0000,  0.0000,  0.0000)
  52 H      3.052301    3.346474   17.368188    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655852    3.572464   20.085725    ( 0.0000,  0.0000,  0.0000)
  54 H      0.850239    4.734773   19.056327    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498623    1.296131   20.754966    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239366    3.432576   20.097259    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431653    5.898549   20.832919    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707003    6.621665   20.957586    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802387    8.684540   20.051776    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001477    8.756282   19.027303    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593732    7.833918   20.450965    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971014    8.468686   18.986604    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680295    5.581596   20.365177    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587542    7.163009   20.573888    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484647    2.109630   19.997239    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888238    4.231742   19.562722    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097520    8.680155   19.944188    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867328    2.180622   21.040066    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008016    6.772712   21.071136    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821381    8.696680   19.996045    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113233    4.473551   19.972512    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124089    6.361293   20.826984    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:47  -5.43   +inf  -266.258311    3             
iter:   2  05:45:52  -6.15  -4.00  -266.258268    2             
iter:   3  05:46:58  -6.95  -4.09  -266.258116    2             
iter:   4  05:48:03  -6.29  -4.42  -266.258120    2             
iter:   5  05:49:09  -7.14  -4.59  -266.258103    2             
iter:   6  05:50:14  -7.29  -4.69  -266.258100    2             
iter:   7  05:51:20  -7.80  -4.92  -266.258089    2             

Converged after 7 iterations.

Dipole moment: (31.142755, 28.115361, -1.048773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.462798
Potential:     +456.423798
External:        +0.000000
XC:            -124.847179
Entropy (-ST):   -0.541912
Local:          +10.899046
--------------------------
Free energy:   -266.529046
Extrapolated:  -266.258089

Fermi level: -3.18830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45929    0.23440
  0   295     -3.35250    0.20945
  0   296     -3.32212    0.19805
  0   297     -3.21085    0.13903

  1   294     -3.58452    0.24533
  1   295     -3.46875    0.23573
  1   296     -3.41258    0.22601
  1   297     -3.27753    0.17734



Forces in eV/Ang:
  0 Cu    0.00853    0.00567    0.04407
  1 Cu   -0.00082   -0.00792    0.04833
  2 Cu   -0.00877    0.00371    0.03975
  3 Cu   -0.00385   -0.00441    0.04383
  4 Cu    0.04459    0.00125   -0.05254
  5 Cu   -0.00202    0.00888   -0.07660
  6 Cu    0.00835    0.03173   -0.00654
  7 Cu    0.00555    0.00041   -0.05829
  8 Cu   -0.00133   -0.00328   -0.00192
  9 Cu    0.00038   -0.00171   -0.00316
 10 Cu   -0.00045   -0.00317   -0.00148
 11 Cu   -0.00081   -0.00195    0.00129
 12 Cu   -0.00240   -0.00556   -0.00295
 13 Cu    0.00332   -0.01069   -0.01235
 14 Cu   -0.01014   -0.00292    0.00342
 15 Cu   -0.01286   -0.00467   -0.01017
 16 Cu   -0.00058    0.01438    0.03229
 17 Cu   -0.00590    0.00416    0.04018
 18 Cu    0.00030    0.00567    0.05103
 19 Cu    0.01178    0.00237    0.03943
 20 Cu    0.00553   -0.01189   -0.04259
 21 Cu   -0.00978    0.00941   -0.00828
 22 Cu    0.01049    0.01466   -0.00167
 23 Cu    0.00041   -0.00289   -0.00060
 24 Cu   -0.00042   -0.00419   -0.00086
 25 Cu   -0.00141   -0.00285   -0.00073
 26 Cu   -0.00128   -0.00344   -0.00149
 27 Cu   -0.00228   -0.00382   -0.00180
 28 Cu   -0.00226   -0.00494   -0.00186
 29 Cu   -0.00032   -0.00595   -0.00112
 30 Cu    0.00168   -0.00722    0.04320
 31 Cu    0.00632   -0.00760    0.03288
 32 Cu    0.02228    0.01434    0.01419
 33 Cu   -0.01351   -0.01028   -0.07777
 34 Cu   -0.00165   -0.00278   -0.00106
 35 Cu   -0.00129   -0.00220   -0.00203
 36 Cu    0.00317   -0.00752    0.00290
 37 Cu   -0.00529   -0.00421    0.00024
 38 Cu    0.00024    0.00672    0.05165
 39 Cu   -0.00561   -0.00550    0.04309
 40 Cu    0.00142   -0.01042   -0.02279
 41 Cu    0.01623   -0.03781    0.00423
 42 Cu    0.02434    0.05163   -0.05168
 43 Cu   -0.00051   -0.00154   -0.00216
 44 Cu   -0.00035   -0.00349   -0.00100
 45 Cu   -0.00119   -0.00642   -0.00412
 46 Cu   -0.00137   -0.00496    0.00050
 47 Cu   -0.00170   -0.00506   -0.00238
 48 H    -0.00674    0.00553   -0.00405
 49 H    -0.02333   -0.00742   -0.02187
 50 H     0.00102   -0.00170    0.00670
 51 H    -0.00458    0.02169    0.02334
 52 H    -0.06037   -0.02395   -0.01635
 53 H    -0.00767   -0.00298    0.00146
 54 H    -0.00224   -0.00274    0.01027
 55 H    -0.00187    0.00365   -0.00375
 56 H    -0.00137    0.01876    0.00980
 57 H     0.00352   -0.00195    0.00084
 58 H     0.00301    0.00566    0.00209
 59 H    -0.00363    0.00051   -0.00018
 60 H    -0.00233    0.00083    0.00611
 61 H    -0.00007   -0.00553    0.00426
 62 H     0.00065   -0.00380    0.00531
 63 H     0.00318    0.00207    0.00819
 64 H     0.00720    0.00381    0.00516
 65 O     0.03253   -0.00779    0.02949
 66 O     0.00782    0.02401    0.02638
 67 O    -0.00194    0.00078   -0.00741
 68 O     0.00188   -0.00532    0.01201
 69 O    -0.00335    0.01046    0.00073
 70 O     0.00342   -0.00417   -0.00755
 71 O    -0.00728    0.00600   -0.00625
 72 O     0.01111    0.00763    0.00261

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184878    1.494118   14.199320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463702    3.715388   14.174577    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744520    1.488657   14.189076    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028215    3.714116   14.206038    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348687    4.461492   16.280352    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040388    2.224424   16.311274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.765598    4.460590   16.363679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461765    2.227897   16.309775    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744915    5.923655   14.221989    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032940    8.162593   14.185879    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313631    5.936352   14.195934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594336    8.162828   14.186455    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616281    6.687085   16.286796    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319966    8.906513   16.287368    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042282    6.684367   16.283138    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304531    1.490424   14.195974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611369    3.711035   14.193607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194122    4.452285   16.292303    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591443    2.224935   16.272378    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178465    5.934649   14.201400    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458682    8.164653   14.181640    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750997    8.899439   16.259077    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462217    6.700576   16.283169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179100    8.914177   16.261992    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301815    1.228592   20.063315    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111490    2.081872   19.083123    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846479    2.102860   20.876263    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917162    4.274397   19.798583    ( 0.0000,  0.0000,  0.0000)
  52 H      3.056449    3.342720   17.368234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656246    3.572368   20.085810    ( 0.0000,  0.0000,  0.0000)
  54 H      0.850096    4.734900   19.056733    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498569    1.296548   20.753990    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239778    3.433072   20.096683    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431549    5.898447   20.833211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706839    6.621656   20.957731    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802381    8.684555   20.051793    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001555    8.756945   19.027607    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593622    7.833707   20.451119    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971083    8.468023   18.986648    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680692    5.581582   20.364533    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587536    7.162830   20.574265    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485448    2.109356   19.998414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888632    4.232291   19.562529    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097504    8.679921   19.944027    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867207    2.180725   21.039920    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007743    6.772834   21.071280    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821516    8.696624   19.995940    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113491    4.473696   19.972294    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124166    6.361135   20.827057    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:05  -5.19   +inf  -266.258341    3             
iter:   2  05:55:11  -6.42  -4.00  -266.258125    3             
iter:   3  05:56:16  -6.72  -4.23  -266.258089    2             
iter:   4  05:57:22  -6.86  -4.23  -266.258035    2             
iter:   5  05:58:27  -6.71  -4.41  -266.258039    2             
iter:   6  05:59:33  -7.24  -4.67  -266.258025    2             
iter:   7  06:00:38  -7.12  -4.77  -266.258016    2             
iter:   8  06:01:44  -8.33  -4.97  -266.258017    2             

Converged after 8 iterations.

Dipole moment: (31.206057, 28.143900, -1.048995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.494133
Potential:     +456.447533
External:        +0.000000
XC:            -124.838743
Entropy (-ST):   -0.541911
Local:          +10.898282
--------------------------
Free energy:   -266.528973
Extrapolated:  -266.258017

Fermi level: -3.18814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45908    0.23439
  0   295     -3.35228    0.20943
  0   296     -3.32198    0.19806
  0   297     -3.21073    0.13906

  1   294     -3.58433    0.24533
  1   295     -3.46867    0.23574
  1   296     -3.41236    0.22599
  1   297     -3.27728    0.17729



Forces in eV/Ang:
  0 Cu    0.00881    0.00624    0.04531
  1 Cu   -0.00053   -0.00837    0.04926
  2 Cu   -0.00880    0.00400    0.04062
  3 Cu   -0.00349   -0.00494    0.04487
  4 Cu    0.04460    0.00056   -0.05204
  5 Cu   -0.00185    0.00857   -0.07615
  6 Cu    0.00779    0.03085   -0.00663
  7 Cu    0.00526    0.00003   -0.05829
  8 Cu   -0.00116   -0.00422   -0.00212
  9 Cu    0.00034   -0.00199   -0.00504
 10 Cu   -0.00074   -0.00388   -0.00081
 11 Cu   -0.00101   -0.00214    0.00151
 12 Cu   -0.00379   -0.00576   -0.00269
 13 Cu    0.00154   -0.01066   -0.00961
 14 Cu   -0.00658   -0.00471    0.00224
 15 Cu   -0.00910   -0.00727   -0.00972
 16 Cu   -0.00076    0.01400    0.03303
 17 Cu   -0.00640    0.00449    0.04122
 18 Cu    0.00101    0.00516    0.05214
 19 Cu    0.01233    0.00274    0.04047
 20 Cu    0.00510   -0.01166   -0.04213
 21 Cu   -0.00983    0.00947   -0.00795
 22 Cu    0.01000    0.01474   -0.00120
 23 Cu    0.00028   -0.00167   -0.00078
 24 Cu   -0.00109   -0.00347   -0.00061
 25 Cu   -0.00126   -0.00224   -0.00090
 26 Cu   -0.00093   -0.00299   -0.00095
 27 Cu   -0.00276   -0.00200   -0.00355
 28 Cu   -0.00217   -0.00429   -0.00076
 29 Cu    0.00004   -0.00442   -0.00193
 30 Cu    0.00147   -0.00688    0.04382
 31 Cu    0.00570   -0.00799    0.03337
 32 Cu    0.02181    0.01425    0.01508
 33 Cu   -0.01350   -0.01088   -0.07727
 34 Cu   -0.00165   -0.00346   -0.00138
 35 Cu   -0.00096   -0.00201   -0.00174
 36 Cu    0.00018   -0.00595   -0.00001
 37 Cu   -0.00712   -0.00628    0.00191
 38 Cu   -0.00029    0.00643    0.05264
 39 Cu   -0.00566   -0.00479    0.04431
 40 Cu    0.00144   -0.00985   -0.02207
 41 Cu    0.01625   -0.03745    0.00542
 42 Cu    0.02453    0.05158   -0.05063
 43 Cu   -0.00054   -0.00098   -0.00155
 44 Cu   -0.00024   -0.00299   -0.00044
 45 Cu   -0.00165   -0.00487   -0.00429
 46 Cu   -0.00128   -0.00124   -0.00186
 47 Cu   -0.00149   -0.00501   -0.00306
 48 H     0.00568   -0.01287   -0.00095
 49 H     0.00752   -0.00449    0.05152
 50 H    -0.00195   -0.00227    0.00909
 51 H    -0.00083    0.02103    0.02323
 52 H    -0.05411   -0.02711   -0.01580
 53 H    -0.00455    0.00253    0.00015
 54 H    -0.00788    0.00251   -0.00858
 55 H    -0.00295    0.00005   -0.00342
 56 H    -0.00108    0.01547    0.01334
 57 H    -0.00006    0.00620    0.00298
 58 H    -0.00073    0.00564    0.00151
 59 H     0.00047    0.00051   -0.00092
 60 H     0.00040    0.00124   -0.00987
 61 H     0.00093   -0.00360    0.00293
 62 H     0.00022   -0.00451    0.00050
 63 H     0.00342    0.00365    0.00995
 64 H     0.00684    0.00523    0.00427
 65 O    -0.01702    0.01087   -0.05099
 66 O     0.00320    0.02522    0.02376
 67 O     0.00019   -0.00357   -0.00164
 68 O     0.00694   -0.00092    0.00817
 69 O     0.00634    0.00125   -0.00100
 70 O    -0.00436   -0.00292    0.00863
 71 O    -0.00565   -0.00475    0.01537
 72 O     0.01092    0.00587    0.00176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184580    1.493847   14.199313    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463465    3.715165   14.174591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744303    1.488333   14.188969    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027949    3.713852   14.206025    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.347905    4.461121   16.280190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039516    2.224089   16.311535    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.764357    4.460369   16.363924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460530    2.227551   16.309339    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744732    5.923373   14.222001    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032707    8.162317   14.185897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313340    5.936146   14.195914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594075    8.162638   14.186443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615628    6.686959   16.286712    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319348    8.906322   16.287357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.041832    6.684001   16.283086    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304012    1.490234   14.196217    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610859    3.710736   14.193338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193210    4.452086   16.291625    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590666    2.224633   16.272442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178202    5.934651   14.201049    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458474    8.164475   14.181620    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750543    8.898904   16.258902    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461699    6.700093   16.283096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178607    8.913779   16.261961    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301806    1.228235   20.063385    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109978    2.081069   19.084609    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846394    2.103151   20.876343    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917423    4.275099   19.798407    ( 0.0000,  0.0000,  0.0000)
  52 H      3.061533    3.338145   17.368342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656657    3.572330   20.085852    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849871    4.735099   19.056896    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498447    1.296966   20.752940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240190    3.433624   20.096173    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431411    5.898415   20.833585    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706602    6.621645   20.957896    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802412    8.684592   20.051794    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001657    8.757663   19.027665    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593549    7.833465   20.451298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971165    8.467294   18.986705    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681081    5.581596   20.363898    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587550    7.162680   20.574659    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485812    2.109392   19.998312    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889126    4.233003   19.562444    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097489    8.679614   19.943838    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867236    2.180824   21.039967    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007546    6.772880   21.071374    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821561    8.696495   19.996051    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113813    4.473674   19.972387    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124255    6.360971   20.827155    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:16  -5.15   +inf  -266.258245    3             
iter:   2  06:06:22  -6.46  -4.17  -266.258143    2             
iter:   3  06:07:27  -7.17  -4.19  -266.258079    2             
iter:   4  06:08:33  -6.32  -4.35  -266.258023    2             
iter:   5  06:09:38  -6.87  -4.48  -266.258027    2             
iter:   6  06:10:44  -7.36  -4.71  -266.258015    2             
iter:   7  06:11:49  -6.83  -4.76  -266.258015    2             
iter:   8  06:12:55  -7.91  -4.93  -266.258013    2             

Converged after 8 iterations.

Dipole moment: (31.275100, 28.174970, -1.049220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.532186
Potential:     +456.484438
External:        +0.000000
XC:            -124.839547
Entropy (-ST):   -0.541890
Local:          +10.900226
--------------------------
Free energy:   -266.528959
Extrapolated:  -266.258013

Fermi level: -3.18814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45911    0.23440
  0   295     -3.35228    0.20943
  0   296     -3.32190    0.19802
  0   297     -3.21075    0.13907

  1   294     -3.58422    0.24533
  1   295     -3.46879    0.23576
  1   296     -3.41229    0.22598
  1   297     -3.27721    0.17726



Forces in eV/Ang:
  0 Cu    0.00869    0.00581    0.04551
  1 Cu   -0.00080   -0.00834    0.04973
  2 Cu   -0.00862    0.00385    0.04108
  3 Cu   -0.00361   -0.00483    0.04509
  4 Cu    0.04424    0.00038   -0.05149
  5 Cu   -0.00244    0.00838   -0.07596
  6 Cu    0.00755    0.02970   -0.00650
  7 Cu    0.00582   -0.00026   -0.05778
  8 Cu   -0.00214   -0.00383   -0.00210
  9 Cu   -0.00033   -0.00178   -0.00368
 10 Cu   -0.00102   -0.00353   -0.00112
 11 Cu   -0.00171   -0.00229    0.00191
 12 Cu   -0.00319   -0.00538   -0.00182
 13 Cu   -0.00004   -0.00942   -0.00956
 14 Cu   -0.00696   -0.00516    0.00392
 15 Cu   -0.00887   -0.00674   -0.00842
 16 Cu   -0.00083    0.01423    0.03359
 17 Cu   -0.00616    0.00455    0.04168
 18 Cu    0.00049    0.00552    0.05208
 19 Cu    0.01181    0.00277    0.04056
 20 Cu    0.00503   -0.01140   -0.04173
 21 Cu   -0.01008    0.00930   -0.00795
 22 Cu    0.00975    0.01471   -0.00162
 23 Cu   -0.00020   -0.00219    0.00000
 24 Cu   -0.00072   -0.00282   -0.00095
 25 Cu   -0.00072   -0.00240   -0.00016
 26 Cu   -0.00145   -0.00232   -0.00098
 27 Cu   -0.00219   -0.00343   -0.00180
 28 Cu   -0.00218   -0.00475   -0.00030
 29 Cu   -0.00046   -0.00525    0.00045
 30 Cu    0.00140   -0.00701    0.04428
 31 Cu    0.00609   -0.00796    0.03405
 32 Cu    0.02113    0.01427    0.01643
 33 Cu   -0.01361   -0.01136   -0.07713
 34 Cu   -0.00095   -0.00365   -0.00206
 35 Cu   -0.00024   -0.00203   -0.00043
 36 Cu   -0.00133   -0.00517    0.00221
 37 Cu   -0.00627   -0.00507   -0.00035
 38 Cu    0.00032    0.00661    0.05274
 39 Cu   -0.00539   -0.00503    0.04414
 40 Cu    0.00117   -0.00921   -0.02267
 41 Cu    0.01607   -0.03745    0.00520
 42 Cu    0.02462    0.05114   -0.05145
 43 Cu   -0.00115   -0.00215    0.00012
 44 Cu   -0.00069   -0.00270   -0.00032
 45 Cu   -0.00189   -0.00423   -0.00150
 46 Cu   -0.00217   -0.00222    0.00043
 47 Cu   -0.00214   -0.00501   -0.00252
 48 H     0.00416   -0.00812   -0.00190
 49 H    -0.00171   -0.00377    0.02169
 50 H     0.00340   -0.00379    0.01029
 51 H     0.00626    0.01976    0.02187
 52 H    -0.04856   -0.02793   -0.01569
 53 H    -0.00495    0.00155   -0.00058
 54 H    -0.00563    0.00078   -0.00346
 55 H    -0.00148    0.00105    0.00015
 56 H    -0.00163    0.01343    0.01684
 57 H    -0.00031    0.00764    0.00286
 58 H    -0.00092    0.00585    0.00086
 59 H     0.00027    0.00018   -0.00109
 60 H    -0.00090   -0.00069   -0.00543
 61 H     0.00144   -0.00277    0.00184
 62 H    -0.00060   -0.00534   -0.00650
 63 H     0.00318    0.00466    0.01193
 64 H     0.00715    0.00586    0.00328
 65 O    -0.00136    0.00656   -0.01721
 66 O    -0.00759    0.02340    0.02079
 67 O    -0.00091   -0.00100    0.00747
 68 O    -0.00068   -0.00273    0.00644
 69 O     0.00772   -0.00056   -0.00218
 70 O    -0.00345   -0.00081    0.00195
 71 O    -0.00744   -0.00153    0.00864
 72 O     0.01087    0.00536    0.00134

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184199    1.493504   14.199275    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463179    3.714906   14.174560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744027    1.487944   14.188880    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027605    3.713538   14.206055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346938    4.460660   16.279998    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038490    2.223666   16.311811    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.762804    4.460045   16.364271    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459026    2.227134   16.308809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744510    5.923051   14.222006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032414    8.161998   14.185902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312992    5.935899   14.195903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593746    8.162429   14.186416    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614830    6.686822   16.286577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318588    8.906110   16.287361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.041309    6.683565   16.283049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303397    1.489987   14.196475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610260    3.710399   14.193044    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192115    4.451830   16.290934    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589688    2.224259   16.272528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177865    5.934636   14.200666    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458214    8.164253   14.181601    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749973    8.898311   16.258716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461054    6.699562   16.283029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178009    8.913301   16.261893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301867    1.227671   20.063447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108558    2.080211   19.086686    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846385    2.103396   20.876659    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917897    4.275979   19.798360    ( 0.0000,  0.0000,  0.0000)
  52 H      3.067786    3.332550   17.368505    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657071    3.572332   20.085819    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849624    4.735334   19.056917    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498286    1.297410   20.751911    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240583    3.434203   20.095879    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431227    5.898516   20.834053    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706269    6.621643   20.958069    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802480    8.684648   20.051768    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001744    8.758387   19.027550    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593538    7.833207   20.451475    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971236    8.466452   18.986563    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681452    5.581680   20.363354    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587603    7.162591   20.575047    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486115    2.109682   19.997658    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889411    4.233897   19.562441    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097440    8.679293   19.943893    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867223    2.180857   21.040203    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007491    6.772780   21.071368    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821520    8.696341   19.996221    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114148    4.473547   19.972672    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124370    6.360795   20.827271    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:43  -4.96   +inf  -266.258666    3             
iter:   2  06:17:49  -5.70  -3.78  -266.258463    2             
iter:   3  06:18:54  -6.53  -3.86  -266.258060    2             
iter:   4  06:19:59  -5.92  -4.22  -266.258027    2             
iter:   5  06:21:05  -6.85  -4.40  -266.258002    2             
iter:   6  06:22:10  -6.87  -4.55  -266.257984    2             
iter:   7  06:23:16  -6.92  -4.73  -266.257976    2             
iter:   8  06:24:21  -8.03  -4.92  -266.257968    2             

Converged after 8 iterations.

Dipole moment: (31.346252, 28.211456, -1.048176) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.449715
Potential:     +456.415700
External:        +0.000000
XC:            -124.854221
Entropy (-ST):   -0.541910
Local:          +10.901223
--------------------------
Free energy:   -266.528923
Extrapolated:  -266.257968

Fermi level: -3.18773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45877    0.23441
  0   295     -3.35181    0.20941
  0   296     -3.32144    0.19800
  0   297     -3.21036    0.13908

  1   294     -3.58382    0.24533
  1   295     -3.46854    0.23578
  1   296     -3.41180    0.22596
  1   297     -3.27663    0.17717



Forces in eV/Ang:
  0 Cu    0.00847    0.00607    0.04448
  1 Cu   -0.00052   -0.00819    0.04847
  2 Cu   -0.00858    0.00366    0.03950
  3 Cu   -0.00362   -0.00478    0.04405
  4 Cu    0.04364    0.00080   -0.05256
  5 Cu   -0.00276    0.00820   -0.07787
  6 Cu    0.00730    0.02976   -0.00795
  7 Cu    0.00536   -0.00057   -0.05984
  8 Cu   -0.00219   -0.00243   -0.00224
  9 Cu   -0.00155   -0.00087   -0.00473
 10 Cu   -0.00180   -0.00248   -0.00210
 11 Cu   -0.00147   -0.00134    0.00157
 12 Cu   -0.00326   -0.00497   -0.00219
 13 Cu   -0.00308   -0.00660   -0.00795
 14 Cu   -0.00356   -0.00627    0.00207
 15 Cu   -0.00561   -0.00593   -0.00677
 16 Cu   -0.00062    0.01420    0.03217
 17 Cu   -0.00612    0.00428    0.04049
 18 Cu    0.00085    0.00532    0.05129
 19 Cu    0.01243    0.00250    0.03949
 20 Cu    0.00492   -0.01246   -0.04333
 21 Cu   -0.01032    0.00922   -0.00899
 22 Cu    0.00975    0.01471   -0.00261
 23 Cu   -0.00101   -0.00255   -0.00042
 24 Cu   -0.00100   -0.00307   -0.00173
 25 Cu   -0.00011   -0.00303   -0.00113
 26 Cu   -0.00087   -0.00287   -0.00158
 27 Cu   -0.00199   -0.00409   -0.00237
 28 Cu   -0.00133   -0.00452   -0.00043
 29 Cu   -0.00036   -0.00553   -0.00039
 30 Cu    0.00161   -0.00713    0.04251
 31 Cu    0.00585   -0.00773    0.03214
 32 Cu    0.02103    0.01442    0.01548
 33 Cu   -0.01355   -0.01083   -0.07823
 34 Cu   -0.00011   -0.00248   -0.00246
 35 Cu    0.00088   -0.00130    0.00083
 36 Cu   -0.00538   -0.00326   -0.00066
 37 Cu   -0.00601   -0.00463   -0.00353
 38 Cu   -0.00025    0.00672    0.05156
 39 Cu   -0.00602   -0.00483    0.04326
 40 Cu    0.00124   -0.00979   -0.02400
 41 Cu    0.01550   -0.03833    0.00467
 42 Cu    0.02436    0.05095   -0.05184
 43 Cu   -0.00075   -0.00326    0.00037
 44 Cu   -0.00106   -0.00316   -0.00148
 45 Cu   -0.00227   -0.00306   -0.00088
 46 Cu   -0.00237   -0.00143   -0.00132
 47 Cu   -0.00255   -0.00417   -0.00251
 48 H    -0.00519    0.00889   -0.00510
 49 H    -0.03159   -0.00577   -0.05129
 50 H     0.00424   -0.00454    0.01152
 51 H    -0.00175    0.01959    0.02422
 52 H    -0.03977   -0.03292   -0.01587
 53 H    -0.00730   -0.00377   -0.00064
 54 H     0.00045   -0.00484    0.01676
 55 H    -0.00027    0.00119    0.00225
 56 H    -0.00423    0.01806    0.01563
 57 H     0.00492   -0.00336   -0.00009
 58 H     0.00464    0.00601    0.00087
 59 H    -0.00366   -0.00021   -0.00052
 60 H    -0.00393   -0.00234    0.00952
 61 H     0.00063   -0.00403    0.00231
 62 H     0.00088   -0.00228    0.00516
 63 H     0.00243    0.00331    0.01186
 64 H     0.00861    0.00470    0.00347
 65 O     0.03452   -0.01440    0.06278
 66 O     0.00366    0.01415    0.02061
 67 O    -0.00335   -0.00041   -0.00532
 68 O    -0.00234   -0.00078    0.00042
 69 O    -0.00395    0.01037    0.00176
 70 O     0.00445    0.00361   -0.01460
 71 O    -0.01105    0.01027   -0.01359
 72 O     0.01218    0.01122    0.00203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183725    1.493123   14.199192    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462799    3.714637   14.174438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743661    1.487514   14.188772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027183    3.713200   14.206124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345771    4.460105   16.279762    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037199    2.223222   16.312135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.761029    4.459559   16.364674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457333    2.226651   16.308218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744221    5.922666   14.221992    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032047    8.161618   14.185863    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312603    5.935581   14.195869    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593362    8.162175   14.186350    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613886    6.686641   16.286366    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317708    8.905870   16.287374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040712    6.683031   16.283000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302708    1.489713   14.196732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609609    3.710044   14.192766    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190689    4.451567   16.290137    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588494    2.223810   16.272526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177461    5.934558   14.200262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457885    8.163959   14.181541    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749265    8.897688   16.258536    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460265    6.699003   16.282910    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177282    8.912755   16.261781    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301688    1.227462   20.063382    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106201    2.079219   19.086896    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846498    2.103550   20.877291    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918335    4.277094   19.798597    ( 0.0000,  0.0000,  0.0000)
  52 H      3.075399    3.325662   17.368680    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657395    3.572195   20.085704    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849568    4.735411   19.057485    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498126    1.297885   20.750977    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240864    3.435009   20.095819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431172    5.898389   20.834526    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706027    6.621667   20.958251    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802449    8.684711   20.051730    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001704    8.759054   19.027753    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593567    7.832879   20.451673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971344    8.465586   18.986603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681780    5.581801   20.362939    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587765    7.162543   20.575442    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487595    2.109525   19.999155    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889851    4.234725   19.562584    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097267    8.678975   19.943781    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867107    2.180874   21.040446    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007196    6.772901   21.071389    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821652    8.696311   19.995880    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114354    4.473715   19.972413    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124585    6.360825   20.827434    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:11  -4.79   +inf  -266.258786    3             
iter:   2  06:29:16  -6.14  -3.88  -266.258350    3             
iter:   3  06:30:21  -6.10  -4.07  -266.258145    3             
iter:   4  06:31:27  -6.42  -4.20  -266.258132    2             
iter:   5  06:32:32  -6.40  -4.18  -266.258118    2             
iter:   6  06:33:38  -6.75  -4.47  -266.258077    2             
iter:   7  06:34:43  -6.43  -4.61  -266.258091    2             
iter:   8  06:35:49  -7.93  -4.75  -266.258083    2             

Converged after 8 iterations.

Dipole moment: (31.449111, 28.248533, -1.048117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.450281
Potential:     +456.412393
External:        +0.000000
XC:            -124.847031
Entropy (-ST):   -0.541881
Local:          +10.897777
--------------------------
Free energy:   -266.529023
Extrapolated:  -266.258083

Fermi level: -3.18742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45838    0.23440
  0   295     -3.35154    0.20942
  0   296     -3.32107    0.19798
  0   297     -3.21011    0.13912

  1   294     -3.58330    0.24532
  1   295     -3.46832    0.23579
  1   296     -3.41142    0.22595
  1   297     -3.27629    0.17716



Forces in eV/Ang:
  0 Cu    0.00859    0.00518    0.04498
  1 Cu   -0.00101   -0.00786    0.04985
  2 Cu   -0.00835    0.00349    0.04075
  3 Cu   -0.00371   -0.00420    0.04444
  4 Cu    0.04401    0.00024   -0.05113
  5 Cu   -0.00361    0.00811   -0.07653
  6 Cu    0.00671    0.02794   -0.00696
  7 Cu    0.00673   -0.00065   -0.05768
  8 Cu   -0.00246   -0.00202   -0.00277
  9 Cu   -0.00148   -0.00065   -0.00146
 10 Cu   -0.00129   -0.00306   -0.00451
 11 Cu   -0.00261   -0.00171   -0.00117
 12 Cu   -0.00057   -0.00228   -0.00273
 13 Cu   -0.00663   -0.00426   -0.00880
 14 Cu   -0.00546   -0.00306    0.00050
 15 Cu   -0.00385   -0.00243   -0.00660
 16 Cu   -0.00095    0.01459    0.03357
 17 Cu   -0.00600    0.00408    0.04165
 18 Cu   -0.00002    0.00609    0.05090
 19 Cu    0.01133    0.00226    0.03967
 20 Cu    0.00461   -0.01161   -0.04194
 21 Cu   -0.01033    0.00857   -0.00862
 22 Cu    0.00868    0.01440   -0.00324
 23 Cu   -0.00113   -0.00265    0.00226
 24 Cu   -0.00007   -0.00115   -0.00131
 25 Cu   -0.00008   -0.00151   -0.00096
 26 Cu   -0.00219   -0.00161   -0.00240
 27 Cu    0.00078   -0.00550   -0.00331
 28 Cu   -0.00123   -0.00702   -0.00303
 29 Cu   -0.00362   -0.00573   -0.00157
 30 Cu    0.00128   -0.00726    0.04385
 31 Cu    0.00645   -0.00745    0.03387
 32 Cu    0.01947    0.01454    0.01790
 33 Cu   -0.01434   -0.01206   -0.07860
 34 Cu   -0.00005   -0.00368   -0.00617
 35 Cu    0.00217   -0.00200    0.00042
 36 Cu   -0.00440   -0.00003   -0.00124
 37 Cu   -0.00221   -0.00289    0.00048
 38 Cu    0.00097    0.00695    0.05171
 39 Cu   -0.00506   -0.00572    0.04280
 40 Cu    0.00044   -0.00841   -0.02444
 41 Cu    0.01585   -0.03809    0.00445
 42 Cu    0.02489    0.05034   -0.05405
 43 Cu   -0.00062   -0.00396    0.00329
 44 Cu   -0.00070   -0.00139   -0.00072
 45 Cu   -0.00221   -0.00587   -0.00498
 46 Cu   -0.00167   -0.00434   -0.00081
 47 Cu   -0.00222   -0.00512   -0.00447
 48 H     0.01206   -0.01453   -0.00057
 49 H     0.01366   -0.00106    0.05621
 50 H    -0.00209   -0.00522    0.01459
 51 H    -0.00111    0.01919    0.02429
 52 H    -0.02867   -0.03656   -0.01610
 53 H    -0.00254    0.00274   -0.00173
 54 H    -0.00747    0.00381   -0.01208
 55 H     0.00004   -0.00211    0.00276
 56 H    -0.00331    0.01600    0.01863
 57 H     0.00089    0.00402    0.00174
 58 H     0.00182    0.00563   -0.00002
 59 H     0.00163   -0.00022   -0.00128
 60 H    -0.00005   -0.00152   -0.01285
 61 H    -0.00029   -0.00310    0.00147
 62 H     0.00045   -0.00267    0.00324
 63 H     0.00427    0.00609    0.01456
 64 H     0.00763    0.00787    0.00252
 65 O    -0.03797    0.00552   -0.05359
 66 O     0.00160    0.01536    0.01923
 67 O     0.00255   -0.00523   -0.00345
 68 O     0.00633    0.00371   -0.00619
 69 O     0.00607    0.00109    0.00273
 70 O    -0.00613    0.00471    0.01035
 71 O    -0.00731   -0.00369    0.01621
 72 O     0.01043    0.00686    0.00057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183135    1.492711   14.199032    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462319    3.714364   14.174334    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743214    1.487009   14.188541    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026630    3.712816   14.206134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.344490    4.459540   16.279450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035480    2.222822   16.312444    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.758934    4.459007   16.365087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455492    2.226214   16.307542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743853    5.922204   14.222065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031638    8.161239   14.185787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312174    5.935238   14.195813    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592865    8.161914   14.186204    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612892    6.686341   16.286029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316700    8.905485   16.287293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039906    6.682366   16.282892    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301947    1.489353   14.196825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608960    3.709638   14.192494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188937    4.451415   16.289210    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587205    2.223335   16.272578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176990    5.934373   14.199954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457494    8.163648   14.181464    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748406    8.896910   16.258197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459346    6.698292   16.282755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176425    8.912085   16.261534    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301926    1.226721   20.063343    ( 0.0000,  0.0000,  0.0000)
  49 H      7.104561    2.078255   19.089249    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846503    2.103554   20.878428    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918759    4.278517   19.799242    ( 0.0000,  0.0000,  0.0000)
  52 H      3.084702    3.317161   17.368795    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657791    3.572157   20.085456    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849418    4.735649   19.057537    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497979    1.298258   20.750175    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241051    3.436037   20.096190    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431110    5.898301   20.835076    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705783    6.621721   20.958410    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802512    8.684782   20.051646    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001665    8.759681   19.027426    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593603    7.832499   20.451869    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971475    8.464671   18.986777    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682142    5.582084   20.362819    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588033    7.162684   20.575821    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487538    2.109643   19.998485    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890391    4.235590   19.562914    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097187    8.678465   19.943550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867227    2.181048   21.040430    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007035    6.772918   21.071482    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821559    8.696471   19.995941    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114538    4.473672   19.972732    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124878    6.360942   20.827598    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:39  -4.58   +inf  -266.259837    2             
iter:   2  06:40:44  -5.93  -3.86  -266.259014    2             
iter:   3  06:41:50  -6.11  -3.99  -266.258695    2             
iter:   4  06:42:55  -5.24  -4.02  -266.258674    2             
iter:   5  06:44:00  -6.19  -4.27  -266.258409    2             
iter:   6  06:45:06  -6.34  -4.49  -266.258377    2             
iter:   7  06:46:11  -7.01  -4.62  -266.258375    2             
iter:   8  06:47:17  -7.56  -4.76  -266.258383    2             

Converged after 8 iterations.

Dipole moment: (31.543075, 28.303601, -1.048355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.476824
Potential:     +456.446044
External:        +0.000000
XC:            -124.859801
Entropy (-ST):   -0.541872
Local:          +10.903135
--------------------------
Free energy:   -266.529319
Extrapolated:  -266.258383

Fermi level: -3.18730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45847    0.23443
  0   295     -3.35127    0.20937
  0   296     -3.32076    0.19790
  0   297     -3.20997    0.13911

  1   294     -3.58321    0.24532
  1   295     -3.46849    0.23583
  1   296     -3.41120    0.22593
  1   297     -3.27606    0.17710



Forces in eV/Ang:
  0 Cu    0.00852    0.00646    0.04607
  1 Cu   -0.00039   -0.00833    0.05014
  2 Cu   -0.00839    0.00378    0.04057
  3 Cu   -0.00334   -0.00498    0.04567
  4 Cu    0.04297    0.00047   -0.05164
  5 Cu   -0.00346    0.00764   -0.07845
  6 Cu    0.00611    0.02814   -0.00822
  7 Cu    0.00522   -0.00133   -0.06087
  8 Cu   -0.00199   -0.00072   -0.00033
  9 Cu   -0.00299   -0.00002   -0.00125
 10 Cu   -0.00265   -0.00172   -0.00374
 11 Cu   -0.00131   -0.00053    0.00056
 12 Cu   -0.00259   -0.00305    0.00246
 13 Cu   -0.00710   -0.00240   -0.00180
 14 Cu   -0.00109   -0.00380    0.00312
 15 Cu   -0.00494   -0.00626   -0.00335
 16 Cu   -0.00083    0.01394    0.03344
 17 Cu   -0.00636    0.00438    0.04206
 18 Cu    0.00125    0.00503    0.05266
 19 Cu    0.01282    0.00257    0.04078
 20 Cu    0.00407   -0.01301   -0.04327
 21 Cu   -0.01105    0.00879   -0.00841
 22 Cu    0.00898    0.01454   -0.00264
 23 Cu   -0.00230   -0.00252    0.00178
 24 Cu   -0.00151   -0.00289   -0.00033
 25 Cu    0.00000   -0.00268   -0.00059
 26 Cu   -0.00025   -0.00324   -0.00021
 27 Cu   -0.00105   -0.00466    0.00152
 28 Cu   -0.00000   -0.00485    0.00165
 29 Cu   -0.00228   -0.00576    0.00291
 30 Cu    0.00140   -0.00697    0.04320
 31 Cu    0.00550   -0.00778    0.03298
 32 Cu    0.01959    0.01450    0.01653
 33 Cu   -0.01377   -0.01137   -0.07830
 34 Cu    0.00040   -0.00104   -0.00144
 35 Cu    0.00149   -0.00160    0.00338
 36 Cu   -0.01011    0.00073   -0.00087
 37 Cu   -0.00329   -0.00325   -0.00193
 38 Cu   -0.00041    0.00664    0.05251
 39 Cu   -0.00616   -0.00443    0.04443
 40 Cu    0.00099   -0.00946   -0.02429
 41 Cu    0.01489   -0.03909    0.00557
 42 Cu    0.02451    0.05050   -0.05134
 43 Cu    0.00048   -0.00342    0.00272
 44 Cu   -0.00151   -0.00314   -0.00075
 45 Cu   -0.00285   -0.00378    0.00212
 46 Cu   -0.00209   -0.00283    0.00160
 47 Cu   -0.00348   -0.00298   -0.00019
 48 H    -0.00182    0.00993   -0.00434
 49 H    -0.02105   -0.00224   -0.02819
 50 H     0.00827   -0.00669    0.01343
 51 H     0.00611    0.01778    0.02173
 52 H    -0.01564   -0.04072   -0.01538
 53 H    -0.00504   -0.00297   -0.00070
 54 H    -0.00177   -0.00009    0.00421
 55 H     0.00286    0.00194    0.00602
 56 H    -0.00114    0.01091    0.02191
 57 H    -0.00022    0.00523    0.00153
 58 H     0.00277    0.00534   -0.00076
 59 H    -0.00359   -0.00037   -0.00104
 60 H    -0.00382   -0.00367    0.00461
 61 H    -0.00146   -0.00384    0.00115
 62 H    -0.00145   -0.00542   -0.01119
 63 H     0.00351    0.00445    0.01409
 64 H     0.00805    0.00858    0.00180
 65 O     0.01170   -0.01836    0.03246
 66 O    -0.01197    0.01741    0.01416
 67 O     0.00277    0.00401    0.01166
 68 O    -0.00848   -0.00000   -0.00414
 69 O     0.00821   -0.00035    0.00222
 70 O     0.00260    0.00590   -0.00813
 71 O    -0.00892    0.00473   -0.00164
 72 O     0.01055    0.01004    0.00120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |   H              |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182434    1.492313   14.198888    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461658    3.714110   14.174247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742615    1.486470   14.188191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025988    3.712431   14.206159    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.343003    4.458913   16.279287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033271    2.222520   16.312996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756691    4.458335   16.365636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453426    2.225623   16.306884    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743344    5.921650   14.222220    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031119    8.160771   14.185713    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311709    5.934806   14.195745    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592331    8.161558   14.186062    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611773    6.685921   16.285770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315617    8.905002   16.287312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038933    6.681528   16.282924    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301137    1.489003   14.196931    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608299    3.709186   14.192368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186571    4.451403   16.288167    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585757    2.222797   16.272575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176500    5.934078   14.199742    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457002    8.163230   14.181363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747354    8.896033   16.257996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458269    6.697472   16.282671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175367    8.911353   16.261321    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302022    1.226488   20.063148    ( 0.0000,  0.0000,  0.0000)
  49 H      7.102117    2.077261   19.090193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846875    2.103297   20.880118    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919501    4.280323   19.800358    ( 0.0000,  0.0000,  0.0000)
  52 H      3.096012    3.306630   17.368759    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658129    3.571970   20.085111    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849405    4.735891   19.057753    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497981    1.298699   20.749679    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241229    3.437163   20.097278    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430993    5.898333   20.835703    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705592    6.621826   20.958513    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802434    8.684849   20.051516    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001447    8.760153   19.027291    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593587    7.832006   20.452058    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971539    8.463556   18.986439    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682532    5.582492   20.363078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588476    7.163100   20.576166    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488002    2.108960   19.999289    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890415    4.236705   19.563344    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097226    8.678154   19.943879    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866938    2.181226   21.040207    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007149    6.772767   21.071641    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821603    8.696908   19.995611    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114578    4.473784   19.972916    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125328    6.361343   20.827795    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:11  -4.48   +inf  -266.262443    3             
iter:   2  06:53:17  -5.01  -3.46  -266.261197    3             
iter:   3  06:54:22  -5.85  -3.56  -266.259246    2             
iter:   4  06:55:27  -5.81  -4.02  -266.258991    3             
iter:   5  06:56:33  -6.01  -4.18  -266.259061    2             
iter:   6  06:57:38  -6.84  -4.28  -266.259001    2             
iter:   7  06:58:43  -6.14  -4.45  -266.258970    2             
iter:   8  06:59:49  -7.23  -4.66  -266.258974    2             
iter:   9  07:00:54  -6.54  -4.67  -266.258938    2             
iter:  10  07:02:00  -8.30  -4.99  -266.258937    2             

Converged after 10 iterations.

Dipole moment: (31.624711, 28.364690, -1.046585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.428880
Potential:     +456.400810
External:        +0.000000
XC:            -124.858631
Entropy (-ST):   -0.541859
Local:          +10.898694
--------------------------
Free energy:   -266.529866
Extrapolated:  -266.258937

Fermi level: -3.18629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45743    0.23442
  0   295     -3.35028    0.20938
  0   296     -3.31971    0.19788
  0   297     -3.20904    0.13916

  1   294     -3.58202    0.24531
  1   295     -3.46764    0.23585
  1   296     -3.41014    0.22591
  1   297     -3.27506    0.17710



Forces in eV/Ang:
  0 Cu    0.00850    0.00605    0.04514
  1 Cu   -0.00050   -0.00827    0.04946
  2 Cu   -0.00820    0.00364    0.04006
  3 Cu   -0.00348   -0.00489    0.04474
  4 Cu    0.04232    0.00053   -0.05190
  5 Cu   -0.00473    0.00707   -0.07948
  6 Cu    0.00603    0.02728   -0.00891
  7 Cu    0.00577   -0.00178   -0.06196
  8 Cu   -0.00181   -0.00126   -0.00165
  9 Cu   -0.00268   -0.00068   -0.00159
 10 Cu   -0.00277   -0.00174   -0.00389
 11 Cu   -0.00203   -0.00134   -0.00019
 12 Cu   -0.00556   -0.00287   -0.00130
 13 Cu   -0.01056   -0.00172   -0.00210
 14 Cu   -0.00200   -0.00758    0.00175
 15 Cu   -0.00330   -0.00873   -0.00781
 16 Cu   -0.00091    0.01410    0.03320
 17 Cu   -0.00625    0.00436    0.04191
 18 Cu    0.00081    0.00534    0.05150
 19 Cu    0.01239    0.00256    0.03976
 20 Cu    0.00392   -0.01329   -0.04396
 21 Cu   -0.01129    0.00851   -0.00906
 22 Cu    0.00867    0.01431   -0.00306
 23 Cu   -0.00245   -0.00317    0.00153
 24 Cu   -0.00153   -0.00237   -0.00077
 25 Cu    0.00001   -0.00275   -0.00091
 26 Cu   -0.00078   -0.00375   -0.00179
 27 Cu   -0.00229   -0.00447   -0.00253
 28 Cu   -0.00307   -0.00513   -0.00150
 29 Cu   -0.00350   -0.00643   -0.00093
 30 Cu    0.00128   -0.00699    0.04238
 31 Cu    0.00577   -0.00768    0.03261
 32 Cu    0.01881    0.01446    0.01680
 33 Cu   -0.01453   -0.01165   -0.07946
 34 Cu   -0.00144   -0.00088   -0.00208
 35 Cu   -0.00040   -0.00135    0.00013
 36 Cu   -0.01072    0.00150   -0.00696
 37 Cu   -0.00639   -0.00308   -0.00410
 38 Cu    0.00014    0.00667    0.05193
 39 Cu   -0.00584   -0.00468    0.04347
 40 Cu    0.00056   -0.00935   -0.02533
 41 Cu    0.01432   -0.03951    0.00472
 42 Cu    0.02416    0.05010   -0.05309
 43 Cu   -0.00116   -0.00272    0.00041
 44 Cu   -0.00241   -0.00234   -0.00160
 45 Cu   -0.00306   -0.00260   -0.00109
 46 Cu   -0.00278   -0.00171   -0.00282
 47 Cu   -0.00304   -0.00459   -0.00294
 48 H     0.00731   -0.00650   -0.00339
 49 H    -0.00018   -0.00003    0.01121
 50 H    -0.00748   -0.00501    0.01350
 51 H    -0.01355    0.01541    0.02408
 52 H    -0.00190   -0.03875   -0.01522
 53 H    -0.00379    0.00050    0.00027
 54 H    -0.00083    0.00007    0.00501
 55 H    -0.00092   -0.00810    0.00377
 56 H    -0.00517    0.01879    0.01290
 57 H     0.00531   -0.00669   -0.00279
 58 H     0.00955    0.00550   -0.00034
 59 H    -0.00011   -0.00011   -0.00086
 60 H    -0.00162   -0.00407   -0.00536
 61 H    -0.00102   -0.00329    0.00264
 62 H     0.00303    0.00454    0.02252
 63 H     0.00264    0.00336    0.01309
 64 H     0.00767    0.00937    0.00065
 65 O    -0.01701    0.00335   -0.01418
 66 O     0.01417   -0.00090    0.01512
 67 O    -0.00123   -0.00814   -0.02763
 68 O     0.01307    0.01103   -0.00389
 69 O    -0.00619    0.01252    0.00475
 70 O    -0.00276    0.00159    0.00393
 71 O    -0.01457   -0.00057   -0.00183
 72 O     0.00994    0.01113    0.00264

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181623    1.491891   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460824    3.713841   14.174144    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741849    1.485881   14.187690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025220    3.711997   14.206164    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341154    4.458207   16.279091    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030383    2.222311   16.313727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754262    4.457323   16.366267    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451191    2.224701   16.305974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742680    5.920957   14.222452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030485    8.160221   14.185614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311212    5.934262   14.195647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591736    8.161057   14.185842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610468    6.685355   16.285391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314311    8.904370   16.287278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037724    6.680441   16.282915    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300194    1.488660   14.197000    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607547    3.708690   14.192242    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183527    4.451563   16.286704    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583974    2.222178   16.272394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175915    5.933687   14.199524    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456358    8.162725   14.181191    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746091    8.895090   16.257775    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456995    6.696582   16.282443    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174116    8.910453   16.260995    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302443    1.225968   20.062814    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099814    2.076330   19.091611    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846854    2.102822   20.882442    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919591    4.282527   19.802240    ( 0.0000,  0.0000,  0.0000)
  52 H      3.109618    3.293993   17.368433    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658437    3.571795   20.084726    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849563    4.736142   19.058203    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497953    1.298701   20.749401    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241187    3.438885   20.098763    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431105    5.897909   20.836194    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705821    6.622037   20.958581    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802373    8.684920   20.051347    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001142    8.760430   19.026864    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593531    7.831400   20.452331    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971755    8.462717   18.987254    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682935    5.582999   20.363767    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589134    7.163889   20.576442    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487585    2.108490   19.999350    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891202    4.237286   19.564063    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097194    8.677438   19.942819    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867305    2.181968   21.039768    ( 0.0000,  0.0000,  0.0000)
  69 O      0.006851    6.773119   21.072010    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821520    8.697431   19.995469    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114121    4.473811   19.972958    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125991    6.362155   20.828107    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:54  -4.40   +inf  -266.260779    3             
iter:   2  07:07:59  -5.69  -3.71  -266.260418    2             
iter:   3  07:09:05  -6.47  -3.81  -266.260214    2             
iter:   4  07:10:10  -5.51  -3.92  -266.260015    2             
iter:   5  07:11:16  -6.45  -4.18  -266.259923    3             
iter:   6  07:12:21  -6.81  -4.36  -266.259908    2             
iter:   7  07:13:27  -6.45  -4.43  -266.259931    2             
iter:   8  07:14:32  -7.72  -4.69  -266.259922    2             

Converged after 8 iterations.

Dipole moment: (31.749241, 28.437061, -1.046005) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.471978
Potential:     +456.452399
External:        +0.000000
XC:            -124.871720
Entropy (-ST):   -0.541799
Local:          +10.902275
--------------------------
Free energy:   -266.530822
Extrapolated:  -266.259922

Fermi level: -3.18547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45676    0.23445
  0   295     -3.34943    0.20937
  0   296     -3.31869    0.19780
  0   297     -3.20821    0.13915

  1   294     -3.58113    0.24531
  1   295     -3.46713    0.23589
  1   296     -3.40925    0.22590
  1   297     -3.27436    0.17716



Forces in eV/Ang:
  0 Cu    0.00800    0.00542    0.04556
  1 Cu   -0.00060   -0.00777    0.05029
  2 Cu   -0.00770    0.00309    0.04063
  3 Cu   -0.00380   -0.00416    0.04536
  4 Cu    0.04124    0.00115   -0.05053
  5 Cu   -0.00628    0.00675   -0.07937
  6 Cu    0.00613    0.02702   -0.00780
  7 Cu    0.00610   -0.00224   -0.06188
  8 Cu   -0.00040   -0.00200    0.00006
  9 Cu   -0.00148   -0.00273    0.00162
 10 Cu   -0.00099   -0.00193   -0.00170
 11 Cu    0.00036   -0.00270   -0.00031
 12 Cu   -0.00543   -0.00254    0.00192
 13 Cu   -0.00748   -0.00380    0.00151
 14 Cu   -0.00595   -0.00371    0.00533
 15 Cu   -0.00869   -0.00794   -0.00562
 16 Cu   -0.00064    0.01460    0.03409
 17 Cu   -0.00576    0.00368    0.04300
 18 Cu    0.00010    0.00588    0.05140
 19 Cu    0.01222    0.00197    0.03963
 20 Cu    0.00427   -0.01427   -0.04314
 21 Cu   -0.01137    0.00829   -0.00833
 22 Cu    0.00874    0.01404   -0.00212
 23 Cu   -0.00072   -0.00230    0.00184
 24 Cu   -0.00100   -0.00056    0.00323
 25 Cu   -0.00014   -0.00177    0.00006
 26 Cu   -0.00068   -0.00371    0.00065
 27 Cu   -0.00392   -0.00062    0.00143
 28 Cu   -0.00397   -0.00266    0.00062
 29 Cu   -0.00185   -0.00248    0.00291
 30 Cu    0.00132   -0.00740    0.04241
 31 Cu    0.00623   -0.00691    0.03311
 32 Cu    0.01829    0.01438    0.01813
 33 Cu   -0.01509   -0.01128   -0.07940
 34 Cu   -0.00419   -0.00000    0.00278
 35 Cu   -0.00395   -0.00198   -0.00074
 36 Cu   -0.00740   -0.00034   -0.00167
 37 Cu   -0.00599   -0.00396   -0.00036
 38 Cu    0.00063    0.00732    0.05214
 39 Cu   -0.00615   -0.00529    0.04318
 40 Cu   -0.00023   -0.01016   -0.02491
 41 Cu    0.01342   -0.04074    0.00543
 42 Cu    0.02326    0.04973   -0.05351
 43 Cu   -0.00212    0.00065   -0.00152
 44 Cu   -0.00246   -0.00020    0.00095
 45 Cu   -0.00190   -0.00306    0.00144
 46 Cu   -0.00255   -0.00112    0.00264
 47 Cu   -0.00266   -0.00301   -0.00156
 48 H    -0.00100    0.00502   -0.00672
 49 H    -0.00932   -0.00208   -0.00670
 50 H     0.01935   -0.00576    0.00910
 51 H     0.02443    0.01255    0.01300
 52 H     0.02010   -0.04512   -0.01454
 53 H    -0.00830   -0.00654    0.00053
 54 H    -0.00587    0.00514   -0.01462
 55 H     0.00880    0.01876    0.01140
 56 H     0.00462   -0.00151    0.02288
 57 H    -0.00791    0.02036    0.00433
 58 H    -0.00644    0.00481   -0.00174
 59 H    -0.00214    0.00045   -0.00065
 60 H    -0.00264   -0.00437    0.00366
 61 H     0.00059    0.00146   -0.00180
 62 H    -0.00695   -0.01262   -0.05300
 63 H     0.00530    0.00892    0.01481
 64 H     0.00779    0.00945    0.00002
 65 O     0.00774   -0.00868    0.01029
 66 O    -0.04512    0.02702    0.01126
 67 O     0.00838    0.00824    0.06158
 68 O    -0.02966   -0.02018   -0.00009
 69 O     0.03168   -0.01613   -0.00161
 70 O     0.00133    0.00149   -0.00557
 71 O     0.00007    0.00142    0.01806
 72 O     0.00323    0.00576   -0.00183

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181617    1.491876   14.198691    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460805    3.713816   14.174169    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741837    1.485868   14.187679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025222    3.711973   14.206160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341091    4.458191   16.279116    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030293    2.222296   16.313778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754194    4.457292   16.366319    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451106    2.224636   16.305936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742669    5.920938   14.222470    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030472    8.160221   14.185649    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311207    5.934249   14.195649    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591727    8.161026   14.185851    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610421    6.685360   16.285408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314264    8.904358   16.287288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037700    6.680427   16.282945    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300146    1.488667   14.197037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607499    3.708674   14.192234    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183439    4.451571   16.286681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583915    2.222148   16.272395    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175890    5.933699   14.199506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456330    8.162728   14.181202    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746067    8.895069   16.257795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456964    6.696574   16.282470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174086    8.910432   16.260985    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302427    1.226025   20.062750    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099742    2.076320   19.091529    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847049    2.102768   20.882525    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919845    4.282601   19.802311    ( 0.0000,  0.0000,  0.0000)
  52 H      3.110109    3.293537   17.368347    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658374    3.571727   20.084725    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849534    4.736195   19.058051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498045    1.298888   20.749522    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241241    3.438820   20.098959    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431018    5.898101   20.836238    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705746    6.622062   20.958561    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802354    8.684925   20.051341    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001114    8.760386   19.026900    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593539    7.831423   20.452306    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971683    8.462596   18.986716    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682973    5.583080   20.363886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589189    7.163970   20.576428    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487663    2.108408   19.999450    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890748    4.237497   19.564115    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097278    8.677524   19.943449    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867002    2.181762   21.039765    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007161    6.772936   21.071989    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821536    8.697446   19.995411    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114155    4.473818   19.973136    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125984    6.362192   20.828086    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:32  -4.99   +inf  -266.262628    3             
iter:   2  07:21:37  -5.23  -3.58  -266.261604    2             
iter:   3  07:22:42  -6.04  -3.70  -266.260239    2             
iter:   4  07:23:48  -5.72  -4.39  -266.260019    2             
iter:   5  07:24:53  -7.00  -4.67  -266.260038    2             
iter:   6  07:25:59  -7.41  -4.70  -266.260033    2             

Converged after 6 iterations.

Dipole moment: (31.731614, 28.439817, -1.045922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.496916
Potential:     +456.471760
External:        +0.000000
XC:            -124.859806
Entropy (-ST):   -0.541793
Local:          +10.895825
--------------------------
Free energy:   -266.530930
Extrapolated:  -266.260033

Fermi level: -3.18537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45656    0.23443
  0   295     -3.34930    0.20936
  0   296     -3.31861    0.19781
  0   297     -3.20815    0.13917

  1   294     -3.58101    0.24531
  1   295     -3.46700    0.23589
  1   296     -3.40909    0.22588
  1   297     -3.27429    0.17718



Forces in eV/Ang:
  0 Cu    0.00872    0.00603    0.04650
  1 Cu   -0.00053   -0.00844    0.05129
  2 Cu   -0.00794    0.00376    0.04106
  3 Cu   -0.00322   -0.00497    0.04607
  4 Cu    0.04214    0.00044   -0.05103
  5 Cu   -0.00516    0.00662   -0.07999
  6 Cu    0.00494    0.02595   -0.00854
  7 Cu    0.00600   -0.00249   -0.06205
  8 Cu   -0.00271   -0.00070   -0.00081
  9 Cu   -0.00348   -0.00085    0.00066
 10 Cu   -0.00224   -0.00222   -0.00643
 11 Cu   -0.00226   -0.00167   -0.00292
 12 Cu   -0.00380   -0.00303    0.00363
 13 Cu   -0.01478    0.00120    0.00673
 14 Cu   -0.00272   -0.00682    0.00184
 15 Cu   -0.00540   -0.00950   -0.00364
 16 Cu   -0.00134    0.01395    0.03478
 17 Cu   -0.00648    0.00456    0.04342
 18 Cu    0.00091    0.00536    0.05277
 19 Cu    0.01220    0.00270    0.04108
 20 Cu    0.00257   -0.01321   -0.04340
 21 Cu   -0.01208    0.00829   -0.00831
 22 Cu    0.00773    0.01383   -0.00270
 23 Cu   -0.00293   -0.00308    0.00223
 24 Cu   -0.00174   -0.00238   -0.00080
 25 Cu   -0.00160   -0.00187   -0.00135
 26 Cu   -0.00219   -0.00282   -0.00150
 27 Cu   -0.00138   -0.00364    0.00454
 28 Cu   -0.00130   -0.00473    0.00050
 29 Cu   -0.00569   -0.00580    0.00111
 30 Cu    0.00085   -0.00686    0.04334
 31 Cu    0.00558   -0.00778    0.03363
 32 Cu    0.01713    0.01453    0.01797
 33 Cu   -0.01506   -0.01227   -0.07915
 34 Cu   -0.00273   -0.00130   -0.00153
 35 Cu   -0.00149   -0.00265   -0.00045
 36 Cu   -0.01458    0.00329   -0.00722
 37 Cu   -0.00425   -0.00271   -0.00136
 38 Cu    0.00050    0.00659    0.05265
 39 Cu   -0.00539   -0.00456    0.04424
 40 Cu    0.00022   -0.00914   -0.02578
 41 Cu    0.01451   -0.03999    0.00567
 42 Cu    0.02479    0.04963   -0.05273
 43 Cu   -0.00037   -0.00212    0.00019
 44 Cu   -0.00185   -0.00216   -0.00161
 45 Cu   -0.00420   -0.00512    0.00123
 46 Cu   -0.00417   -0.00462    0.00213
 47 Cu   -0.00603   -0.00410    0.00327
 48 H     0.00063    0.00090   -0.00525
 49 H    -0.00178   -0.00038   -0.00009
 50 H     0.00175   -0.00398    0.00822
 51 H    -0.00076    0.01127    0.01741
 52 H     0.01572   -0.04031   -0.01477
 53 H    -0.00722   -0.00207    0.00091
 54 H    -0.00240    0.00103   -0.00076
 55 H     0.00090    0.00063    0.00659
 56 H    -0.00149    0.00810    0.01404
 57 H     0.00083    0.00439   -0.00120
 58 H     0.00308    0.00529   -0.00107
 59 H    -0.00055    0.00021   -0.00043
 60 H    -0.00175   -0.00471   -0.00018
 61 H     0.00011   -0.00107    0.00120
 62 H    -0.00065   -0.00030   -0.00360
 63 H     0.00270    0.00465    0.01188
 64 H     0.00672    0.00882   -0.00057
 65 O    -0.00385   -0.00517    0.00349
 66 O    -0.01641    0.01854    0.01865
 67 O     0.00391   -0.00013    0.01914
 68 O    -0.00821   -0.00474    0.00236
 69 O     0.01322   -0.00583    0.00090
 70 O    -0.00129   -0.00054   -0.00410
 71 O    -0.00823    0.00174    0.00627
 72 O     0.00959    0.00748    0.00091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181570    1.491862   14.198689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460730    3.713785   14.174214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741788    1.485832   14.187584    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025186    3.711931   14.206110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340966    4.458147   16.279199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029967    2.222339   16.313982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754081    4.457174   16.366389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450954    2.224460   16.305879    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742611    5.920881   14.222519    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030427    8.160195   14.185672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311173    5.934216   14.195635    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591683    8.160966   14.185840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610348    6.685328   16.285493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314192    8.904301   16.287308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037584    6.680348   16.282991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300051    1.488665   14.197062    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607420    3.708626   14.192219    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183122    4.451648   16.286541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583800    2.222098   16.272381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175855    5.933688   14.199488    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456273    8.162706   14.181191    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745974    8.894989   16.257840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456866    6.696504   16.282526    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173963    8.910367   16.261032    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302414    1.226100   20.062621    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099690    2.076322   19.091431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847249    2.102668   20.882706    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920071    4.282749   19.802535    ( 0.0000,  0.0000,  0.0000)
  52 H      3.111250    3.292529   17.368149    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658246    3.571633   20.084727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849520    4.736259   19.057898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498146    1.299059   20.749736    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241278    3.438802   20.099287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430944    5.898315   20.836260    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705710    6.622126   20.958523    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802332    8.684934   20.051331    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001063    8.760277   19.026926    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593549    7.831440   20.452290    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971607    8.462493   18.986179    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683021    5.583205   20.364120    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589301    7.164151   20.576384    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487672    2.108267   19.999587    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890105    4.237859   19.564340    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097410    8.677601   19.944307    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866605    2.181504   21.039796    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007617    6.772654   21.071977    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821533    8.697451   19.995295    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114118    4.473837   19.973382    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126058    6.362302   20.828075    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:36  -5.54   +inf  -266.260329    2             
iter:   2  07:31:41  -6.27  -3.97  -266.260214    2             
iter:   3  07:32:47  -6.77  -4.19  -266.260079    2             
iter:   4  07:33:52  -6.07  -4.32  -266.260102    2             
iter:   5  07:34:58  -7.14  -4.57  -266.260080    2             
iter:   6  07:36:03  -7.02  -4.66  -266.260065    2             
iter:   7  07:37:08  -7.12  -4.84  -266.260052    2             
iter:   8  07:38:14  -7.75  -5.07  -266.260043    2             

Converged after 8 iterations.

Dipole moment: (31.707286, 28.448576, -1.045216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.343025
Potential:     +456.324871
External:        +0.000000
XC:            -124.868076
Entropy (-ST):   -0.541838
Local:          +10.897106
--------------------------
Free energy:   -266.530962
Extrapolated:  -266.260043

Fermi level: -3.18548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45670    0.23444
  0   295     -3.34948    0.20939
  0   296     -3.31871    0.19780
  0   297     -3.20832    0.13921

  1   294     -3.58104    0.24530
  1   295     -3.46714    0.23589
  1   296     -3.40922    0.22589
  1   297     -3.27437    0.17717



Forces in eV/Ang:
  0 Cu    0.00799    0.00573    0.04454
  1 Cu   -0.00046   -0.00761    0.04916
  2 Cu   -0.00802    0.00313    0.03928
  3 Cu   -0.00371   -0.00448    0.04411
  4 Cu    0.04176    0.00087   -0.05226
  5 Cu   -0.00594    0.00630   -0.08104
  6 Cu    0.00538    0.02643   -0.00981
  7 Cu    0.00613   -0.00243   -0.06256
  8 Cu   -0.00306   -0.00139   -0.00062
  9 Cu   -0.00300   -0.00080    0.00066
 10 Cu   -0.00187   -0.00310   -0.00548
 11 Cu   -0.00230   -0.00166   -0.00237
 12 Cu   -0.00435   -0.00342   -0.00059
 13 Cu   -0.01315   -0.00005    0.00194
 14 Cu   -0.00427   -0.00654    0.00070
 15 Cu   -0.00582   -0.00751   -0.00611
 16 Cu   -0.00067    0.01445    0.03285
 17 Cu   -0.00597    0.00383    0.04158
 18 Cu    0.00066    0.00571    0.05077
 19 Cu    0.01260    0.00194    0.03914
 20 Cu    0.00328   -0.01381   -0.04475
 21 Cu   -0.01175    0.00829   -0.00978
 22 Cu    0.00797    0.01405   -0.00485
 23 Cu   -0.00235   -0.00311    0.00193
 24 Cu   -0.00164   -0.00155   -0.00045
 25 Cu   -0.00188   -0.00169   -0.00132
 26 Cu   -0.00254   -0.00151   -0.00189
 27 Cu   -0.00274   -0.00334   -0.00043
 28 Cu   -0.00307   -0.00370   -0.00372
 29 Cu   -0.00588   -0.00536   -0.00182
 30 Cu    0.00164   -0.00734    0.04147
 31 Cu    0.00604   -0.00709    0.03181
 32 Cu    0.01767    0.01431    0.01743
 33 Cu   -0.01527   -0.01192   -0.08099
 34 Cu   -0.00259   -0.00204   -0.00065
 35 Cu   -0.00166   -0.00290   -0.00122
 36 Cu   -0.01177    0.00099   -0.00869
 37 Cu   -0.00480   -0.00254   -0.00506
 38 Cu    0.00009    0.00706    0.05095
 39 Cu   -0.00632   -0.00508    0.04259
 40 Cu    0.00009   -0.00945   -0.02750
 41 Cu    0.01387   -0.04033    0.00465
 42 Cu    0.02418    0.04976   -0.05487
 43 Cu   -0.00066   -0.00214   -0.00113
 44 Cu   -0.00148   -0.00112   -0.00195
 45 Cu   -0.00253   -0.00499   -0.00295
 46 Cu   -0.00232   -0.00513   -0.00206
 47 Cu   -0.00572   -0.00313   -0.00242
 48 H     0.00411   -0.00516   -0.00299
 49 H     0.00212    0.00037    0.00957
 50 H    -0.02034   -0.00204    0.01152
 51 H    -0.03278    0.01221    0.02586
 52 H     0.01786   -0.04021   -0.01445
 53 H    -0.00496    0.00190    0.00098
 54 H     0.00213   -0.00313    0.01424
 55 H    -0.00851   -0.02074   -0.00078
 56 H    -0.00978    0.02286    0.00389
 57 H     0.01178   -0.01821   -0.00700
 58 H     0.01703    0.00582    0.00121
 59 H     0.00033   -0.00017    0.00023
 60 H    -0.00049   -0.00437   -0.00649
 61 H    -0.00017   -0.00541    0.00607
 62 H     0.00758    0.01331    0.05431
 63 H     0.00041    0.00220    0.00977
 64 H     0.00719    0.00748   -0.00042
 65 O    -0.01341    0.00202   -0.00828
 66 O     0.03212   -0.00158    0.01990
 67 O    -0.00409   -0.01151   -0.05485
 68 O     0.02775    0.01991    0.00653
 69 O    -0.01859    0.01992    0.00669
 70 O    -0.00290   -0.00161    0.00425
 71 O    -0.01678    0.00008   -0.01242
 72 O     0.01208    0.01256    0.00385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181562    1.491860   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460721    3.713784   14.174218    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741783    1.485826   14.187572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025180    3.711928   14.206104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340953    4.458141   16.279199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029930    2.222345   16.313996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754068    4.457159   16.366390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450940    2.224445   16.305869    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742604    5.920874   14.222524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030422    8.160193   14.185671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311168    5.934213   14.195632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591676    8.160964   14.185835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610339    6.685323   16.285492    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314182    8.904295   16.287299    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037567    6.680337   16.282986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300043    1.488662   14.197063    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607414    3.708620   14.192216    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183089    4.451653   16.286518    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583789    2.222094   16.272369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175853    5.933684   14.199484    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456268    8.162704   14.181186    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745966    8.894979   16.257833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456858    6.696492   16.282521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173948    8.910362   16.261028    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302423    1.226089   20.062615    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099702    2.076325   19.091452    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847197    2.102664   20.882733    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919989    4.282765   19.802585    ( 0.0000,  0.0000,  0.0000)
  52 H      3.111371    3.292427   17.368128    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658239    3.571637   20.084728    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849533    4.736251   19.057934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498125    1.299005   20.749735    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241255    3.438847   20.099288    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430973    5.898265   20.836242    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705751    6.622134   20.958525    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802334    8.684934   20.051331    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001061    8.760266   19.026909    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593549    7.831428   20.452304    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971626    8.462529   18.986317    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683017    5.583208   20.364137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589312    7.164166   20.576380    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487638    2.108274   19.999565    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890188    4.237838   19.564374    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097400    8.677572   19.944168    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866676    2.181554   21.039812    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007566    6.772700   21.071993    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821526    8.697446   19.995306    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114085    4.473835   19.973348    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126078    6.362329   20.828084    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:44  -5.43   +inf  -266.261882    2             
iter:   2  07:42:50  -5.32  -3.64  -266.261116    2             
iter:   3  07:43:55  -6.15  -3.78  -266.260196    2             
iter:   4  07:45:01  -6.32  -4.56  -266.260105    2             
iter:   5  07:46:06  -7.61  -4.93  -266.260099    2             

Converged after 5 iterations.

Dipole moment: (31.711787, 28.448957, -1.045969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.429867
Potential:     +456.402042
External:        +0.000000
XC:            -124.862144
Entropy (-ST):   -0.541809
Local:          +10.900775
--------------------------
Free energy:   -266.531003
Extrapolated:  -266.260099

Fermi level: -3.18584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45707    0.23444
  0   295     -3.34983    0.20938
  0   296     -3.31904    0.19779
  0   297     -3.20866    0.13920

  1   294     -3.58144    0.24530
  1   295     -3.46752    0.23589
  1   296     -3.40958    0.22589
  1   297     -3.27476    0.17718



Forces in eV/Ang:
  0 Cu    0.00812    0.00572    0.04536
  1 Cu   -0.00045   -0.00770    0.05003
  2 Cu   -0.00801    0.00321    0.04001
  3 Cu   -0.00367   -0.00448    0.04488
  4 Cu    0.04178    0.00080   -0.05192
  5 Cu   -0.00582    0.00636   -0.08061
  6 Cu    0.00535    0.02627   -0.00951
  7 Cu    0.00616   -0.00251   -0.06232
  8 Cu   -0.00318   -0.00143   -0.00028
  9 Cu   -0.00337   -0.00100    0.00071
 10 Cu   -0.00211   -0.00291   -0.00523
 11 Cu   -0.00223   -0.00182   -0.00215
 12 Cu   -0.00445   -0.00330    0.00121
 13 Cu   -0.01369   -0.00013    0.00449
 14 Cu   -0.00369   -0.00667    0.00181
 15 Cu   -0.00585   -0.00895   -0.00521
 16 Cu   -0.00078    0.01440    0.03354
 17 Cu   -0.00603    0.00390    0.04225
 18 Cu    0.00066    0.00572    0.05148
 19 Cu    0.01249    0.00203    0.03988
 20 Cu    0.00310   -0.01364   -0.04427
 21 Cu   -0.01184    0.00833   -0.00951
 22 Cu    0.00795    0.01395   -0.00423
 23 Cu   -0.00264   -0.00298    0.00207
 24 Cu   -0.00163   -0.00179   -0.00034
 25 Cu   -0.00158   -0.00170   -0.00094
 26 Cu   -0.00232   -0.00177   -0.00112
 27 Cu   -0.00271   -0.00335    0.00081
 28 Cu   -0.00293   -0.00391   -0.00188
 29 Cu   -0.00564   -0.00523    0.00023
 30 Cu    0.00151   -0.00729    0.04227
 31 Cu    0.00597   -0.00715    0.03253
 32 Cu    0.01748    0.01437    0.01788
 33 Cu   -0.01528   -0.01197   -0.08030
 34 Cu   -0.00249   -0.00192   -0.00036
 35 Cu   -0.00166   -0.00286   -0.00078
 36 Cu   -0.01278    0.00170   -0.00829
 37 Cu   -0.00502   -0.00282   -0.00377
 38 Cu    0.00020    0.00700    0.05151
 39 Cu   -0.00615   -0.00508    0.04318
 40 Cu    0.00009   -0.00941   -0.02697
 41 Cu    0.01401   -0.04027    0.00502
 42 Cu    0.02426    0.04970   -0.05422
 43 Cu   -0.00083   -0.00195   -0.00043
 44 Cu   -0.00186   -0.00140   -0.00129
 45 Cu   -0.00302   -0.00474   -0.00053
 46 Cu   -0.00294   -0.00468   -0.00060
 47 Cu   -0.00575   -0.00341   -0.00127
 48 H     0.00375   -0.00527   -0.00334
 49 H     0.00109    0.00049    0.00774
 50 H    -0.01626   -0.00150    0.01067
 51 H    -0.02800    0.01115    0.02457
 52 H     0.01735   -0.03993   -0.01412
 53 H    -0.00516    0.00162    0.00077
 54 H     0.00126   -0.00227    0.01153
 55 H    -0.00635   -0.01692    0.00006
 56 H    -0.00777    0.02045    0.00485
 57 H     0.00966   -0.01525   -0.00632
 58 H     0.01485    0.00595    0.00141
 59 H    -0.00110   -0.00034    0.00018
 60 H    -0.00061   -0.00418   -0.00552
 61 H     0.00047   -0.00376    0.00396
 62 H     0.00652    0.01143    0.04426
 63 H     0.00086    0.00277    0.00984
 64 H     0.00699    0.00718   -0.00020
 65 O    -0.01403    0.00335   -0.01015
 66 O     0.03915   -0.00602    0.02021
 67 O    -0.00400   -0.01149   -0.06539
 68 O     0.03328    0.02238    0.00778
 69 O    -0.02320    0.02447    0.00745
 70 O    -0.00254   -0.00037    0.00589
 71 O    -0.01579    0.00109   -0.01373
 72 O     0.01009    0.01345    0.00390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181545    1.491856   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460703    3.713781   14.174226    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741772    1.485813   14.187548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025167    3.711920   14.206091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340927    4.458129   16.279203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029853    2.222357   16.314032    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754044    4.457129   16.366396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450912    2.224411   16.305850    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742590    5.920860   14.222534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030412    8.160187   14.185670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311157    5.934207   14.195628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591662    8.160959   14.185829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610322    6.685312   16.285494    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314163    8.904283   16.287287    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037535    6.680316   16.282983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300027    1.488656   14.197065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607401    3.708607   14.192211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183019    4.451667   16.286471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583764    2.222085   16.272349    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175847    5.933677   14.199479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456258    8.162700   14.181179    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745949    8.894960   16.257828    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456842    6.696468   16.282515    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173917    8.910350   16.261021    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302440    1.226065   20.062601    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099722    2.076333   19.091489    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847103    2.102657   20.882785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919837    4.282797   19.802682    ( 0.0000,  0.0000,  0.0000)
  52 H      3.111612    3.292223   17.368087    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658225    3.571645   20.084729    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849558    4.736238   19.057998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498088    1.298906   20.749736    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241214    3.438932   20.099291    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431025    5.898171   20.836208    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705827    6.622152   20.958530    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802333    8.684933   20.051333    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001058    8.760245   19.026877    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593551    7.831409   20.452326    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971662    8.462596   18.986569    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683012    5.583215   20.364171    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589336    7.164196   20.576371    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487567    2.108292   19.999515    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890377    4.237783   19.564444    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097378    8.677513   19.943856    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866834    2.181663   21.039848    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007450    6.772806   21.072027    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821513    8.697441   19.995332    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114019    4.473834   19.973277    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126114    6.362385   20.828103    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:46  -6.00   +inf  -266.260655    2             
iter:   2  07:51:51  -5.87  -3.93  -266.260422    2             
iter:   3  07:52:57  -6.80  -4.01  -266.260185    2             
iter:   4  07:54:02  -6.67  -4.93  -266.260176    2             
iter:   5  07:55:07  -7.95  -5.10  -266.260170    2             

Converged after 5 iterations.

Dipole moment: (31.721081, 28.450335, -1.045741) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.409958
Potential:     +456.387038
External:        +0.000000
XC:            -124.867938
Entropy (-ST):   -0.541811
Local:          +10.901594
--------------------------
Free energy:   -266.531076
Extrapolated:  -266.260170

Fermi level: -3.18575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45698    0.23444
  0   295     -3.34973    0.20938
  0   296     -3.31895    0.19780
  0   297     -3.20856    0.13920

  1   294     -3.58133    0.24530
  1   295     -3.46743    0.23589
  1   296     -3.40948    0.22589
  1   297     -3.27466    0.17718



Forces in eV/Ang:
  0 Cu    0.00793    0.00571    0.04506
  1 Cu   -0.00045   -0.00754    0.04970
  2 Cu   -0.00801    0.00310    0.03978
  3 Cu   -0.00380   -0.00442    0.04463
  4 Cu    0.04172    0.00090   -0.05198
  5 Cu   -0.00597    0.00629   -0.08071
  6 Cu    0.00538    0.02639   -0.00957
  7 Cu    0.00616   -0.00249   -0.06221
  8 Cu   -0.00316   -0.00146   -0.00034
  9 Cu   -0.00309   -0.00096    0.00081
 10 Cu   -0.00187   -0.00308   -0.00520
 11 Cu   -0.00226   -0.00179   -0.00219
 12 Cu   -0.00449   -0.00330    0.00069
 13 Cu   -0.01327   -0.00031    0.00365
 14 Cu   -0.00405   -0.00618    0.00173
 15 Cu   -0.00600   -0.00822   -0.00534
 16 Cu   -0.00061    0.01447    0.03332
 17 Cu   -0.00589    0.00377    0.04207
 18 Cu    0.00059    0.00575    0.05128
 19 Cu    0.01259    0.00190    0.03966
 20 Cu    0.00325   -0.01379   -0.04437
 21 Cu   -0.01179    0.00831   -0.00957
 22 Cu    0.00797    0.01403   -0.00460
 23 Cu   -0.00239   -0.00299    0.00204
 24 Cu   -0.00163   -0.00166   -0.00020
 25 Cu   -0.00188   -0.00161   -0.00105
 26 Cu   -0.00257   -0.00154   -0.00137
 27 Cu   -0.00300   -0.00340    0.00004
 28 Cu   -0.00338   -0.00376   -0.00280
 29 Cu   -0.00584   -0.00514   -0.00006
 30 Cu    0.00171   -0.00737    0.04198
 31 Cu    0.00611   -0.00702    0.03229
 32 Cu    0.01760    0.01430    0.01783
 33 Cu   -0.01528   -0.01191   -0.08065
 34 Cu   -0.00265   -0.00207   -0.00024
 35 Cu   -0.00178   -0.00295   -0.00096
 36 Cu   -0.01206    0.00126   -0.00830
 37 Cu   -0.00494   -0.00267   -0.00435
 38 Cu    0.00010    0.00707    0.05136
 39 Cu   -0.00639   -0.00514    0.04307
 40 Cu    0.00007   -0.00947   -0.02722
 41 Cu    0.01387   -0.04036    0.00494
 42 Cu    0.02418    0.04974   -0.05458
 43 Cu   -0.00073   -0.00195   -0.00084
 44 Cu   -0.00156   -0.00122   -0.00149
 45 Cu   -0.00251   -0.00502   -0.00135
 46 Cu   -0.00231   -0.00515   -0.00099
 47 Cu   -0.00568   -0.00310   -0.00292
 48 H     0.00223   -0.00279   -0.00379
 49 H    -0.00101    0.00038    0.00317
 50 H    -0.00687   -0.00216    0.00935
 51 H    -0.01484    0.01065    0.02137
 52 H     0.01793   -0.04009   -0.01408
 53 H    -0.00592    0.00052    0.00070
 54 H    -0.00054   -0.00059    0.00511
 55 H    -0.00240   -0.00763    0.00320
 56 H    -0.00500    0.01533    0.00849
 57 H     0.00532   -0.00645   -0.00392
 58 H     0.00963    0.00567    0.00088
 59 H    -0.00145   -0.00027    0.00011
 60 H    -0.00096   -0.00434   -0.00303
 61 H     0.00054   -0.00282    0.00270
 62 H     0.00322    0.00577    0.01989
 63 H     0.00164    0.00400    0.01076
 64 H     0.00698    0.00736   -0.00019
 65 O    -0.00891    0.00069   -0.00505
 66 O     0.02168    0.00157    0.01964
 67 O    -0.00125   -0.00687   -0.03775
 68 O     0.01893    0.01186    0.00699
 69 O    -0.01133    0.01631    0.00508
 70 O    -0.00162    0.00028    0.00371
 71 O    -0.01237    0.00115   -0.00650
 72 O     0.00883    0.01143    0.00281

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181518    1.491849   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460674    3.713775   14.174239    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741753    1.485793   14.187510    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025147    3.711908   14.206072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340883    4.458110   16.279211    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029730    2.222375   16.314091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754005    4.457082   16.366406    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450865    2.224355   16.305820    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742567    5.920838   14.222551    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030395    8.160178   14.185670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311140    5.934197   14.195620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591640    8.160951   14.185819    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610292    6.685293   16.285497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314131    8.904264   16.287266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037482    6.680282   16.282980    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300000    1.488645   14.197069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607381    3.708586   14.192202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182907    4.451688   16.286395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583724    2.222072   16.272316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175837    5.933665   14.199470    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456242    8.162694   14.181167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745922    8.894927   16.257820    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456817    6.696430   16.282505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173867    8.910331   16.261006    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302462    1.226036   20.062576    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099745    2.076345   19.091528    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846993    2.102646   20.882862    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919647    4.282844   19.802826    ( 0.0000,  0.0000,  0.0000)
  52 H      3.111999    3.291892   17.368021    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658198    3.571654   20.084730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849589    4.736224   19.058074    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498048    1.298788   20.749750    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241162    3.439046   20.099313    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431089    5.898057   20.836162    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705929    6.622180   20.958538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802328    8.684931   20.051335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001052    8.760210   19.026836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593555    7.831384   20.452353    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971705    8.462680   18.986870    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683007    5.583233   20.364230    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589375    7.164244   20.576357    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487469    2.108313   19.999451    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890630    4.237715   19.564557    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097354    8.677436   19.943437    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867047    2.181805   21.039906    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007299    6.772955   21.072075    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821496    8.697438   19.995369    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113927    4.473835   19.973187    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126165    6.362469   20.828129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:49  -5.59   +inf  -266.261231    2             
iter:   2  08:00:54  -5.58  -3.78  -266.260768    2             
iter:   3  08:01:59  -6.46  -3.87  -266.260277    2             
iter:   4  08:03:05  -6.16  -4.71  -266.260237    2             
iter:   5  08:04:10  -7.84  -4.94  -266.260223    2             

Converged after 5 iterations.

Dipole moment: (31.733670, 28.452456, -1.045429) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.372645
Potential:     +456.357298
External:        +0.000000
XC:            -124.876233
Entropy (-ST):   -0.541809
Local:          +10.902263
--------------------------
Free energy:   -266.531127
Extrapolated:  -266.260223

Fermi level: -3.18562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45685    0.23444
  0   295     -3.34961    0.20938
  0   296     -3.31884    0.19780
  0   297     -3.20844    0.13920

  1   294     -3.58122    0.24530
  1   295     -3.46732    0.23590
  1   296     -3.40936    0.22589
  1   297     -3.27454    0.17718



Forces in eV/Ang:
  0 Cu    0.00792    0.00578    0.04472
  1 Cu   -0.00047   -0.00764    0.04935
  2 Cu   -0.00798    0.00315    0.03940
  3 Cu   -0.00376   -0.00453    0.04427
  4 Cu    0.04172    0.00085   -0.05219
  5 Cu   -0.00596    0.00626   -0.08104
  6 Cu    0.00532    0.02630   -0.00979
  7 Cu    0.00614   -0.00250   -0.06250
  8 Cu   -0.00302   -0.00140   -0.00062
  9 Cu   -0.00297   -0.00091    0.00050
 10 Cu   -0.00183   -0.00299   -0.00529
 11 Cu   -0.00225   -0.00172   -0.00221
 12 Cu   -0.00454   -0.00325    0.00025
 13 Cu   -0.01323   -0.00012    0.00333
 14 Cu   -0.00399   -0.00605    0.00107
 15 Cu   -0.00571   -0.00770   -0.00543
 16 Cu   -0.00064    0.01440    0.03300
 17 Cu   -0.00591    0.00388    0.04174
 18 Cu    0.00061    0.00568    0.05096
 19 Cu    0.01259    0.00200    0.03932
 20 Cu    0.00318   -0.01372   -0.04461
 21 Cu   -0.01183    0.00832   -0.00977
 22 Cu    0.00793    0.01402   -0.00475
 23 Cu   -0.00232   -0.00297    0.00181
 24 Cu   -0.00165   -0.00172   -0.00053
 25 Cu   -0.00188   -0.00163   -0.00114
 26 Cu   -0.00254   -0.00158   -0.00160
 27 Cu   -0.00301   -0.00347   -0.00031
 28 Cu   -0.00345   -0.00373   -0.00314
 29 Cu   -0.00572   -0.00521   -0.00053
 30 Cu    0.00168   -0.00731    0.04161
 31 Cu    0.00609   -0.00711    0.03190
 32 Cu    0.01757    0.01431    0.01761
 33 Cu   -0.01528   -0.01199   -0.08088
 34 Cu   -0.00273   -0.00199   -0.00050
 35 Cu   -0.00176   -0.00280   -0.00118
 36 Cu   -0.01181    0.00128   -0.00870
 37 Cu   -0.00502   -0.00250   -0.00463
 38 Cu    0.00010    0.00701    0.05104
 39 Cu   -0.00638   -0.00503    0.04274
 40 Cu    0.00009   -0.00940   -0.02749
 41 Cu    0.01388   -0.04030    0.00481
 42 Cu    0.02423    0.04974   -0.05474
 43 Cu   -0.00071   -0.00192   -0.00099
 44 Cu   -0.00149   -0.00126   -0.00169
 45 Cu   -0.00248   -0.00500   -0.00189
 46 Cu   -0.00228   -0.00518   -0.00144
 47 Cu   -0.00548   -0.00317   -0.00314
 48 H     0.00033   -0.00001   -0.00480
 49 H    -0.00353    0.00021   -0.00235
 50 H     0.00523   -0.00272    0.00767
 51 H     0.00157    0.00987    0.01748
 52 H     0.01885   -0.04067   -0.01406
 53 H    -0.00701   -0.00056    0.00031
 54 H    -0.00293    0.00130   -0.00252
 55 H     0.00279    0.00383    0.00706
 56 H    -0.00079    0.00859    0.01324
 57 H    -0.00031    0.00474   -0.00111
 58 H     0.00277    0.00570    0.00014
 59 H    -0.00224   -0.00025   -0.00026
 60 H    -0.00160   -0.00458    0.00011
 61 H     0.00053   -0.00122    0.00005
 62 H    -0.00094   -0.00122   -0.01021
 63 H     0.00282    0.00543    0.01191
 64 H     0.00698    0.00785   -0.00018
 65 O    -0.00417   -0.00150   -0.00023
 66 O     0.00554    0.00870    0.01984
 67 O     0.00162   -0.00216   -0.01215
 68 O     0.00560    0.00182    0.00652
 69 O    -0.00026    0.00837    0.00283
 70 O    -0.00053    0.00100    0.00164
 71 O    -0.00915    0.00128    0.00040
 72 O     0.00734    0.00931    0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181516    1.491848   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460671    3.713775   14.174240    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741752    1.485792   14.187507    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025145    3.711907   14.206070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340880    4.458108   16.279212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029721    2.222377   16.314095    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754002    4.457078   16.366407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450862    2.224351   16.305818    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742565    5.920837   14.222552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030394    8.160178   14.185669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311138    5.934196   14.195620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591638    8.160950   14.185818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610290    6.685291   16.285497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314129    8.904263   16.287265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037478    6.680280   16.282980    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299998    1.488644   14.197069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607379    3.708585   14.192201    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182899    4.451689   16.286390    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583721    2.222071   16.272314    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175837    5.933664   14.199469    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456241    8.162694   14.181166    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745920    8.894924   16.257819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456815    6.696427   16.282504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173863    8.910330   16.261005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302462    1.226036   20.062573    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099744    2.076346   19.091526    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846996    2.102644   20.882866    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919648    4.282847   19.802833    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112029    3.291867   17.368016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658195    3.571654   20.084730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849589    4.736225   19.058072    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498050    1.298790   20.749754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241162    3.439049   20.099319    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431088    5.898059   20.836161    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705930    6.622183   20.958538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802327    8.684931   20.051335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001051    8.760207   19.026836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593555    7.831383   20.452353    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971704    8.462679   18.986864    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683008    5.583235   20.364235    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589378    7.164249   20.576356    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487466    2.108312   19.999450    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890634    4.237717   19.564566    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097355    8.677434   19.943430    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867050    2.181806   21.039910    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007298    6.772959   21.072077    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821495    8.697438   19.995370    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113923    4.473835   19.973187    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126167    6.362474   20.828130    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:53  -5.48   +inf  -266.261829    2             
iter:   2  08:09:58  -5.34  -3.68  -266.261132    2             
iter:   3  08:11:03  -6.24  -3.77  -266.260276    2             
iter:   4  08:12:09  -6.51  -4.88  -266.260222    2             
iter:   5  08:13:14  -7.69  -5.16  -266.260219    2             

Converged after 5 iterations.

Dipole moment: (31.733943, 28.453360, -1.045871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.415274
Potential:     +456.397499
External:        +0.000000
XC:            -124.870865
Entropy (-ST):   -0.541808
Local:          +10.899324
--------------------------
Free energy:   -266.531123
Extrapolated:  -266.260219

Fermi level: -3.18565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45689    0.23444
  0   295     -3.34963    0.20938
  0   296     -3.31885    0.19780
  0   297     -3.20847    0.13920

  1   294     -3.58125    0.24531
  1   295     -3.46734    0.23590
  1   296     -3.40938    0.22589
  1   297     -3.27457    0.17718



Forces in eV/Ang:
  0 Cu    0.00823    0.00574    0.04551
  1 Cu   -0.00042   -0.00782    0.05021
  2 Cu   -0.00798    0.00329    0.04011
  3 Cu   -0.00362   -0.00455    0.04503
  4 Cu    0.04166    0.00081   -0.05176
  5 Cu   -0.00587    0.00641   -0.08061
  6 Cu    0.00534    0.02610   -0.00943
  7 Cu    0.00623   -0.00260   -0.06252
  8 Cu   -0.00290   -0.00145   -0.00047
  9 Cu   -0.00319   -0.00125    0.00093
 10 Cu   -0.00210   -0.00268   -0.00469
 11 Cu   -0.00214   -0.00198   -0.00168
 12 Cu   -0.00474   -0.00319    0.00152
 13 Cu   -0.01292   -0.00055    0.00461
 14 Cu   -0.00425   -0.00589    0.00229
 15 Cu   -0.00689   -0.00908   -0.00522
 16 Cu   -0.00087    0.01433    0.03363
 17 Cu   -0.00611    0.00400    0.04234
 18 Cu    0.00068    0.00570    0.05155
 19 Cu    0.01244    0.00215    0.03997
 20 Cu    0.00297   -0.01358   -0.04417
 21 Cu   -0.01194    0.00839   -0.00934
 22 Cu    0.00793    0.01390   -0.00391
 23 Cu   -0.00254   -0.00296    0.00208
 24 Cu   -0.00173   -0.00199   -0.00013
 25 Cu   -0.00159   -0.00178   -0.00059
 26 Cu   -0.00221   -0.00217   -0.00092
 27 Cu   -0.00289   -0.00317    0.00099
 28 Cu   -0.00307   -0.00380   -0.00137
 29 Cu   -0.00526   -0.00524    0.00091
 30 Cu    0.00138   -0.00723    0.04241
 31 Cu    0.00590   -0.00723    0.03269
 32 Cu    0.01738    0.01442    0.01791
 33 Cu   -0.01523   -0.01202   -0.08007
 34 Cu   -0.00295   -0.00164   -0.00002
 35 Cu   -0.00210   -0.00271   -0.00078
 36 Cu   -0.01229    0.00151   -0.00768
 37 Cu   -0.00534   -0.00284   -0.00330
 38 Cu    0.00027    0.00695    0.05154
 39 Cu   -0.00602   -0.00500    0.04321
 40 Cu    0.00006   -0.00937   -0.02672
 41 Cu    0.01409   -0.04032    0.00513
 42 Cu    0.02433    0.04961   -0.05392
 43 Cu   -0.00100   -0.00155   -0.00043
 44 Cu   -0.00196   -0.00159   -0.00091
 45 Cu   -0.00339   -0.00479    0.00004
 46 Cu   -0.00335   -0.00452    0.00006
 47 Cu   -0.00545   -0.00367   -0.00215
 48 H     0.00025    0.00098   -0.00392
 49 H    -0.00362   -0.00004   -0.00289
 50 H     0.00551   -0.00353    0.00703
 51 H     0.00289    0.01015    0.01610
 52 H     0.01785   -0.04007   -0.01356
 53 H    -0.00655   -0.00077    0.00071
 54 H    -0.00292    0.00132   -0.00289
 55 H     0.00221    0.00483    0.00720
 56 H    -0.00166    0.00750    0.01356
 57 H    -0.00016    0.00597   -0.00036
 58 H     0.00201    0.00490   -0.00019
 59 H    -0.00124   -0.00001    0.00002
 60 H    -0.00141   -0.00423    0.00033
 61 H     0.00049   -0.00181    0.00172
 62 H    -0.00141   -0.00224   -0.01197
 63 H     0.00263    0.00561    0.01164
 64 H     0.00657    0.00741   -0.00013
 65 O     0.00012   -0.00498    0.00557
 66 O    -0.01637    0.01612    0.01527
 67 O     0.00349    0.00184    0.01958
 68 O    -0.01150   -0.00745    0.00189
 69 O     0.01357   -0.00361    0.00091
 70 O    -0.00018    0.00119   -0.00212
 71 O    -0.00680   -0.00070    0.00723
 72 O     0.00722    0.00786    0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181512    1.491847   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460667    3.713774   14.174242    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741749    1.485789   14.187501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025142    3.711905   14.206068    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340873    4.458105   16.279213    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029703    2.222379   16.314104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753996    4.457072   16.366408    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450854    2.224342   16.305814    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742562    5.920833   14.222554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030391    8.160176   14.185669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311136    5.934195   14.195619    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591635    8.160949   14.185817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610285    6.685289   16.285498    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314124    8.904260   16.287262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037471    6.680275   16.282980    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299993    1.488643   14.197070    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607375    3.708582   14.192200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182882    4.451692   16.286378    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583715    2.222069   16.272309    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175835    5.933663   14.199468    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456238    8.162692   14.181165    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745916    8.894919   16.257818    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456811    6.696421   16.282504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173856    8.910327   16.261002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302461    1.226038   20.062568    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099742    2.076348   19.091521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847003    2.102641   20.882874    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919652    4.282853   19.802847    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112088    3.291816   17.368006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658189    3.571653   20.084730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849589    4.736226   19.058068    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498053    1.298795   20.749764    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241161    3.439053   20.099331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431087    5.898064   20.836161    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705932    6.622186   20.958537    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802325    8.684930   20.051335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001049    8.760201   19.026836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593556    7.831382   20.452353    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971703    8.462678   18.986849    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683010    5.583241   20.364246    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589383    7.164256   20.576354    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487464    2.108309   19.999454    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890627    4.237725   19.564580    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097358    8.677435   19.943437    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867045    2.181802   21.039915    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007306    6.772959   21.072079    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821495    8.697440   19.995369    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113918    4.473834   19.973191    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126171    6.362482   20.828131    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:58  -7.03   +inf  -266.260298    2             
iter:   2  08:16:04  -6.74  -4.38  -266.260250    2             
iter:   3  08:17:09  -7.69  -4.44  -266.260226    2             

Converged after 3 iterations.

Dipole moment: (31.733548, 28.453537, -1.045738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.367890
Potential:     +456.354839
External:        +0.000000
XC:            -124.875475
Entropy (-ST):   -0.541809
Local:          +10.899205
--------------------------
Free energy:   -266.531130
Extrapolated:  -266.260226

Fermi level: -3.18551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45675    0.23444
  0   295     -3.34949    0.20938
  0   296     -3.31872    0.19780
  0   297     -3.20835    0.13921

  1   294     -3.58112    0.24531
  1   295     -3.46719    0.23590
  1   296     -3.40925    0.22589
  1   297     -3.27442    0.17718



Forces in eV/Ang:
  0 Cu    0.00878    0.00594    0.04557
  1 Cu   -0.00050   -0.00837    0.05030
  2 Cu   -0.00794    0.00368    0.04029
  3 Cu   -0.00316   -0.00492    0.04521
  4 Cu    0.04184    0.00048   -0.05167
  5 Cu   -0.00557    0.00648   -0.08052
  6 Cu    0.00514    0.02579   -0.00926
  7 Cu    0.00616   -0.00260   -0.06287
  8 Cu   -0.00266   -0.00123   -0.00072
  9 Cu   -0.00341   -0.00100    0.00101
 10 Cu   -0.00244   -0.00233   -0.00480
 11 Cu   -0.00218   -0.00172   -0.00144
 12 Cu   -0.00476   -0.00295    0.00149
 13 Cu   -0.01419    0.00082    0.00506
 14 Cu   -0.00318   -0.00658    0.00092
 15 Cu   -0.00536   -0.00879   -0.00539
 16 Cu   -0.00142    0.01405    0.03386
 17 Cu   -0.00659    0.00450    0.04257
 18 Cu    0.00103    0.00546    0.05163
 19 Cu    0.01228    0.00260    0.03995
 20 Cu    0.00269   -0.01323   -0.04411
 21 Cu   -0.01201    0.00835   -0.00911
 22 Cu    0.00779    0.01381   -0.00310
 23 Cu   -0.00288   -0.00314    0.00235
 24 Cu   -0.00188   -0.00230   -0.00055
 25 Cu   -0.00103   -0.00213   -0.00028
 26 Cu   -0.00172   -0.00264   -0.00111
 27 Cu   -0.00234   -0.00385    0.00124
 28 Cu   -0.00265   -0.00419   -0.00154
 29 Cu   -0.00502   -0.00608    0.00004
 30 Cu    0.00079   -0.00697    0.04242
 31 Cu    0.00551   -0.00770    0.03287
 32 Cu    0.01715    0.01449    0.01795
 33 Cu   -0.01521   -0.01230   -0.07947
 34 Cu   -0.00278   -0.00131   -0.00069
 35 Cu   -0.00176   -0.00212   -0.00051
 36 Cu   -0.01311    0.00237   -0.00901
 37 Cu   -0.00529   -0.00217   -0.00359
 38 Cu    0.00047    0.00667    0.05181
 39 Cu   -0.00535   -0.00461    0.04333
 40 Cu    0.00011   -0.00911   -0.02621
 41 Cu    0.01432   -0.04000    0.00519
 42 Cu    0.02453    0.04955   -0.05324
 43 Cu   -0.00113   -0.00180    0.00022
 44 Cu   -0.00220   -0.00182   -0.00096
 45 Cu   -0.00410   -0.00453   -0.00053
 46 Cu   -0.00401   -0.00450   -0.00049
 47 Cu   -0.00506   -0.00429   -0.00065
 48 H     0.00023    0.00058   -0.00445
 49 H    -0.00343    0.00001   -0.00235
 50 H     0.00524   -0.00311    0.00717
 51 H     0.00224    0.01004    0.01655
 52 H     0.01834   -0.04069   -0.01384
 53 H    -0.00684   -0.00048    0.00036
 54 H    -0.00309    0.00110   -0.00226
 55 H     0.00233    0.00408    0.00698
 56 H    -0.00109    0.00800    0.01331
 57 H    -0.00015    0.00543   -0.00084
 58 H     0.00220    0.00536   -0.00028
 59 H    -0.00154   -0.00015   -0.00034
 60 H    -0.00161   -0.00435    0.00016
 61 H     0.00020   -0.00170    0.00074
 62 H    -0.00120   -0.00178   -0.01019
 63 H     0.00282    0.00523    0.01155
 64 H     0.00671    0.00768   -0.00016
 65 O    -0.00245   -0.00329    0.00287
 66 O    -0.00653    0.01318    0.01778
 67 O     0.00259   -0.00004    0.00562
 68 O    -0.00391   -0.00308    0.00371
 69 O     0.00728    0.00071    0.00148
 70 O    -0.00044    0.00038   -0.00122
 71 O    -0.00884   -0.00000    0.00395
 72 O     0.00806    0.00839    0.00116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181507    1.491846   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460660    3.713772   14.174245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741745    1.485785   14.187493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025138    3.711903   14.206064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340863    4.458101   16.279216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029674    2.222384   16.314119    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753987    4.457061   16.366411    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450843    2.224329   16.305807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742556    5.920828   14.222558    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030387    8.160173   14.185669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311132    5.934192   14.195618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591631    8.160946   14.185815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610279    6.685284   16.285499    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314117    8.904255   16.287259    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037459    6.680266   16.282981    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299987    1.488641   14.197071    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607370    3.708578   14.192198    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182856    4.451698   16.286361    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583705    2.222066   16.272303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175833    5.933661   14.199467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456234    8.162690   14.181163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745908    8.894912   16.257818    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456804    6.696413   16.282502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173845    8.910321   16.261000    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302461    1.226040   20.062560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099740    2.076350   19.091513    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847012    2.102636   20.882886    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919657    4.282862   19.802867    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112177    3.291739   17.367992    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658180    3.571651   20.084729    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849589    4.736229   19.058063    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498058    1.298802   20.749778    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241160    3.439059   20.099350    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431086    5.898072   20.836159    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705934    6.622192   20.958537    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802322    8.684930   20.051335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001046    8.760193   19.026836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593557    7.831381   20.452353    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971700    8.462676   18.986829    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683012    5.583249   20.364262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589392    7.164268   20.576351    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487460    2.108303   19.999458    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890616    4.237737   19.564602    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097363    8.677435   19.943447    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867038    2.181796   21.039922    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007317    6.772958   21.072081    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821495    8.697441   19.995367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113908    4.473833   19.973198    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126179    6.362494   20.828133    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:20:52  -6.53   +inf  -266.260326    2             
iter:   2  08:21:57  -6.87  -4.40  -266.260268    2             
iter:   3  08:23:02  -7.58  -4.54  -266.260248    2             

Converged after 3 iterations.

Dipole moment: (31.733572, 28.454274, -1.046410) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.473920
Potential:     +456.450283
External:        +0.000000
XC:            -124.864799
Entropy (-ST):   -0.541795
Local:          +10.899085
--------------------------
Free energy:   -266.531146
Extrapolated:  -266.260248

Fermi level: -3.18589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45713    0.23444
  0   295     -3.34987    0.20938
  0   296     -3.31909    0.19779
  0   297     -3.20866    0.13917

  1   294     -3.58146    0.24530
  1   295     -3.46761    0.23590
  1   296     -3.40960    0.22588
  1   297     -3.27484    0.17720



Forces in eV/Ang:
  0 Cu    0.00700    0.00529    0.04612
  1 Cu   -0.00029   -0.00656    0.05072
  2 Cu   -0.00807    0.00242    0.04054
  3 Cu   -0.00468   -0.00367    0.04542
  4 Cu    0.04136    0.00141   -0.05093
  5 Cu   -0.00645    0.00619   -0.07964
  6 Cu    0.00575    0.02677   -0.00878
  7 Cu    0.00635   -0.00263   -0.06036
  8 Cu   -0.00359   -0.00185    0.00079
  9 Cu   -0.00279   -0.00156    0.00181
 10 Cu   -0.00135   -0.00336   -0.00349
 11 Cu   -0.00218   -0.00232   -0.00117
 12 Cu   -0.00523   -0.00369    0.00277
 13 Cu   -0.01220   -0.00185    0.00523
 14 Cu   -0.00426   -0.00509    0.00357
 15 Cu   -0.00711   -0.00912   -0.00413
 16 Cu    0.00039    0.01504    0.03404
 17 Cu   -0.00501    0.00286    0.04266
 18 Cu   -0.00012    0.00627    0.05216
 19 Cu    0.01284    0.00106    0.04069
 20 Cu    0.00364   -0.01423   -0.04322
 21 Cu   -0.01176    0.00845   -0.00886
 22 Cu    0.00824    0.01410   -0.00477
 23 Cu   -0.00191   -0.00243    0.00269
 24 Cu   -0.00141   -0.00138    0.00175
 25 Cu   -0.00258   -0.00101   -0.00015
 26 Cu   -0.00323   -0.00086    0.00007
 27 Cu   -0.00402   -0.00236    0.00170
 28 Cu   -0.00421   -0.00315   -0.00092
 29 Cu   -0.00603   -0.00395    0.00228
 30 Cu    0.00269   -0.00786    0.04307
 31 Cu    0.00684   -0.00614    0.03301
 32 Cu    0.01781    0.01418    0.01902
 33 Cu   -0.01536   -0.01148   -0.08021
 34 Cu   -0.00291   -0.00257    0.00182
 35 Cu   -0.00235   -0.00381   -0.00024
 36 Cu   -0.01142    0.00044   -0.00590
 37 Cu   -0.00543   -0.00364   -0.00234
 38 Cu   -0.00019    0.00765    0.05169
 39 Cu   -0.00752   -0.00594    0.04374
 40 Cu   -0.00009   -0.00991   -0.02693
 41 Cu    0.01358   -0.04090    0.00609
 42 Cu    0.02384    0.04980   -0.05438
 43 Cu   -0.00057   -0.00138   -0.00059
 44 Cu   -0.00118   -0.00107   -0.00014
 45 Cu   -0.00156   -0.00501    0.00082
 46 Cu   -0.00123   -0.00487    0.00157
 47 Cu   -0.00595   -0.00243   -0.00174
 48 H     0.00032    0.00076   -0.00399
 49 H    -0.00328   -0.00002   -0.00212
 50 H     0.00430   -0.00338    0.00737
 51 H     0.00195    0.01019    0.01660
 52 H     0.01839   -0.04030   -0.01346
 53 H    -0.00670   -0.00084    0.00068
 54 H    -0.00274    0.00104   -0.00215
 55 H     0.00186    0.00375    0.00698
 56 H    -0.00181    0.00815    0.01334
 57 H     0.00017    0.00531   -0.00057
 58 H     0.00251    0.00516   -0.00006
 59 H    -0.00094   -0.00006   -0.00001
 60 H    -0.00141   -0.00431    0.00028
 61 H     0.00012   -0.00240    0.00188
 62 H    -0.00114   -0.00173   -0.00981
 63 H     0.00260    0.00553    0.01173
 64 H     0.00669    0.00747   -0.00008
 65 O    -0.00038   -0.00453    0.00402
 66 O    -0.01228    0.01499    0.01535
 67 O     0.00291    0.00072    0.01226
 68 O    -0.00819   -0.00550    0.00332
 69 O     0.01137   -0.00060    0.00120
 70 O    -0.00051    0.00096   -0.00126
 71 O    -0.00730   -0.00036    0.00532
 72 O     0.00742    0.00797    0.00110

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181498    1.491843   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460651    3.713770   14.174250    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741739    1.485779   14.187484    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025132    3.711898   14.206060    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340849    4.458095   16.279222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029637    2.222388   16.314140    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753975    4.457048   16.366415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450828    2.224310   16.305799    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742549    5.920822   14.222564    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030382    8.160170   14.185670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311127    5.934189   14.195618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591624    8.160943   14.185813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610269    6.685279   16.285502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314107    8.904250   16.287256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037444    6.680256   16.282983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299978    1.488638   14.197074    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607363    3.708571   14.192197    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182821    4.451704   16.286340    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583692    2.222061   16.272295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175829    5.933658   14.199465    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456229    8.162688   14.181161    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745900    8.894902   16.257819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456796    6.696402   16.282503    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173830    8.910315   16.260996    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302460    1.226043   20.062551    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099737    2.076352   19.091504    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847025    2.102629   20.882902    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919664    4.282874   19.802894    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112295    3.291637   17.367972    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658168    3.571649   20.084729    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849589    4.736232   19.058056    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498065    1.298812   20.749797    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241158    3.439067   20.099375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431084    5.898082   20.836157    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705938    6.622199   20.958536    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802319    8.684930   20.051335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001042    8.760182   19.026837    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593558    7.831378   20.452355    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971697    8.462673   18.986802    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683015    5.583261   20.364284    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589403    7.164284   20.576347    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487456    2.108295   19.999466    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890596    4.237756   19.564629    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097369    8.677436   19.943468    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867024    2.181785   21.039931    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007336    6.772955   21.072084    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821494    8.697443   19.995365    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113897    4.473831   19.973208    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126188    6.362510   20.828135    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:46  -5.57   +inf  -266.260822    2             
iter:   2  08:27:51  -5.96  -3.96  -266.260574    2             
iter:   3  08:28:57  -6.66  -4.11  -266.260301    2             
iter:   4  08:30:02  -6.40  -4.64  -266.260246    2             
iter:   5  08:31:08  -7.74  -5.20  -266.260250    2             

Converged after 5 iterations.

Dipole moment: (31.732946, 28.455159, -1.045933) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.379671
Potential:     +456.365028
External:        +0.000000
XC:            -124.873831
Entropy (-ST):   -0.541805
Local:          +10.899127
--------------------------
Free energy:   -266.531153
Extrapolated:  -266.260250

Fermi level: -3.18555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45678    0.23444
  0   295     -3.34953    0.20938
  0   296     -3.31876    0.19780
  0   297     -3.20838    0.13921

  1   294     -3.58115    0.24530
  1   295     -3.46725    0.23590
  1   296     -3.40928    0.22589
  1   297     -3.27448    0.17719



Forces in eV/Ang:
  0 Cu    0.00833    0.00585    0.04590
  1 Cu   -0.00045   -0.00801    0.05062
  2 Cu   -0.00795    0.00343    0.04043
  3 Cu   -0.00352   -0.00471    0.04539
  4 Cu    0.04170    0.00065   -0.05134
  5 Cu   -0.00578    0.00644   -0.08029
  6 Cu    0.00527    0.02592   -0.00906
  7 Cu    0.00621   -0.00261   -0.06226
  8 Cu   -0.00281   -0.00130   -0.00054
  9 Cu   -0.00312   -0.00111    0.00114
 10 Cu   -0.00214   -0.00244   -0.00455
 11 Cu   -0.00225   -0.00182   -0.00125
 12 Cu   -0.00495   -0.00314    0.00157
 13 Cu   -0.01337    0.00031    0.00474
 14 Cu   -0.00339   -0.00615    0.00116
 15 Cu   -0.00598   -0.00884   -0.00532
 16 Cu   -0.00101    0.01424    0.03402
 17 Cu   -0.00621    0.00418    0.04268
 18 Cu    0.00077    0.00561    0.05193
 19 Cu    0.01240    0.00233    0.04035
 20 Cu    0.00286   -0.01339   -0.04378
 21 Cu   -0.01200    0.00837   -0.00881
 22 Cu    0.00791    0.01385   -0.00329
 23 Cu   -0.00259   -0.00306    0.00230
 24 Cu   -0.00182   -0.00215   -0.00026
 25 Cu   -0.00151   -0.00197   -0.00021
 26 Cu   -0.00211   -0.00226   -0.00093
 27 Cu   -0.00267   -0.00335    0.00143
 28 Cu   -0.00271   -0.00392   -0.00114
 29 Cu   -0.00502   -0.00572    0.00040
 30 Cu    0.00123   -0.00709    0.04280
 31 Cu    0.00581   -0.00742    0.03303
 32 Cu    0.01727    0.01446    0.01823
 33 Cu   -0.01522   -0.01218   -0.07949
 34 Cu   -0.00293   -0.00149   -0.00027
 35 Cu   -0.00197   -0.00246   -0.00055
 36 Cu   -0.01267    0.00188   -0.00835
 37 Cu   -0.00543   -0.00253   -0.00306
 38 Cu    0.00033    0.00682    0.05189
 39 Cu   -0.00587   -0.00484    0.04353
 40 Cu    0.00007   -0.00925   -0.02626
 41 Cu    0.01416   -0.04017    0.00556
 42 Cu    0.02438    0.04958   -0.05324
 43 Cu   -0.00093   -0.00177   -0.00006
 44 Cu   -0.00189   -0.00170   -0.00084
 45 Cu   -0.00374   -0.00458   -0.00034
 46 Cu   -0.00364   -0.00437   -0.00016
 47 Cu   -0.00531   -0.00403   -0.00066
 48 H     0.00051    0.00020   -0.00418
 49 H    -0.00304    0.00002   -0.00144
 50 H     0.00365   -0.00314    0.00737
 51 H     0.00067    0.01017    0.01692
 52 H     0.01867   -0.04070   -0.01369
 53 H    -0.00676   -0.00052    0.00046
 54 H    -0.00274    0.00081   -0.00135
 55 H     0.00152    0.00256    0.00646
 56 H    -0.00161    0.00839    0.01305
 57 H     0.00048    0.00442   -0.00102
 58 H     0.00278    0.00530   -0.00017
 59 H    -0.00142   -0.00012   -0.00024
 60 H    -0.00147   -0.00431   -0.00014
 61 H     0.00041   -0.00172    0.00108
 62 H    -0.00076   -0.00107   -0.00699
 63 H     0.00266    0.00523    0.01148
 64 H     0.00664    0.00769   -0.00020
 65 O    -0.00260   -0.00332    0.00243
 66 O    -0.00746    0.01346    0.01691
 67 O     0.00251    0.00008    0.00650
 68 O    -0.00392   -0.00300    0.00335
 69 O     0.00762    0.00006    0.00164
 70 O    -0.00027    0.00051   -0.00142
 71 O    -0.00846    0.00016    0.00389
 72 O     0.00800    0.00822    0.00098

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181488    1.491840   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460640    3.713767   14.174257    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741732    1.485772   14.187471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025124    3.711893   14.206055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340831    4.458088   16.279229    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029590    2.222395   16.314167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753961    4.457031   16.366420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450809    2.224287   16.305789    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742540    5.920814   14.222571    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030375    8.160166   14.185671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311120    5.934185   14.195617    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591616    8.160939   14.185811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610257    6.685272   16.285507    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314094    8.904242   16.287252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037425    6.680243   16.282986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299967    1.488634   14.197077    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607354    3.708563   14.192195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182778    4.451713   16.286313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583675    2.222056   16.272286    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175825    5.933655   14.199463    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456222    8.162685   14.181159    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745888    8.894890   16.257819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456785    6.696388   16.282503    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173812    8.910307   16.260993    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302460    1.226047   20.062539    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099734    2.076356   19.091493    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847039    2.102620   20.882922    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919671    4.282889   19.802928    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112445    3.291508   17.367947    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658154    3.571647   20.084729    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849589    4.736235   19.058049    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498072    1.298822   20.749821    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241156    3.439077   20.099406    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431083    5.898093   20.836155    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705943    6.622209   20.958534    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802316    8.684930   20.051334    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001037    8.760168   19.026836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593560    7.831374   20.452357    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971693    8.462670   18.986772    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683018    5.583275   20.364312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589417    7.164303   20.576342    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487449    2.108286   19.999475    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890572    4.237779   19.564663    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097378    8.677437   19.943492    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867008    2.181773   21.039942    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007359    6.772951   21.072087    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821493    8.697446   19.995361    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113882    4.473829   19.973220    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126200    6.362530   20.828137    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:32:52  -7.04   +inf  -266.260300    2             
iter:   2  08:33:57  -6.85  -4.44  -266.260309    2             
iter:   3  08:35:03  -7.83  -4.48  -266.260270    2             

Converged after 3 iterations.

Dipole moment: (31.732346, 28.456517, -1.046303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.463600
Potential:     +456.440670
External:        +0.000000
XC:            -124.865373
Entropy (-ST):   -0.541801
Local:          +10.898932
--------------------------
Free energy:   -266.531171
Extrapolated:  -266.260270

Fermi level: -3.18589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45718    0.23445
  0   295     -3.34988    0.20938
  0   296     -3.31906    0.19778
  0   297     -3.20873    0.13921

  1   294     -3.58149    0.24530
  1   295     -3.46760    0.23590
  1   296     -3.40964    0.22589
  1   297     -3.27482    0.17718



Forces in eV/Ang:
  0 Cu    0.00870    0.00574    0.04549
  1 Cu   -0.00047   -0.00805    0.05018
  2 Cu   -0.00796    0.00344    0.04033
  3 Cu   -0.00326   -0.00460    0.04517
  4 Cu    0.04177    0.00073   -0.05184
  5 Cu   -0.00574    0.00637   -0.08042
  6 Cu    0.00519    0.02604   -0.00943
  7 Cu    0.00622   -0.00266   -0.06284
  8 Cu   -0.00278   -0.00164   -0.00004
  9 Cu   -0.00349   -0.00121    0.00145
 10 Cu   -0.00232   -0.00272   -0.00400
 11 Cu   -0.00182   -0.00191   -0.00130
 12 Cu   -0.00457   -0.00288    0.00235
 13 Cu   -0.01363   -0.00035    0.00596
 14 Cu   -0.00389   -0.00539    0.00281
 15 Cu   -0.00607   -0.00885   -0.00451
 16 Cu   -0.00129    0.01426    0.03378
 17 Cu   -0.00654    0.00416    0.04255
 18 Cu    0.00095    0.00566    0.05149
 19 Cu    0.01237    0.00229    0.03982
 20 Cu    0.00286   -0.01352   -0.04412
 21 Cu   -0.01191    0.00840   -0.00944
 22 Cu    0.00779    0.01390   -0.00350
 23 Cu   -0.00278   -0.00275    0.00248
 24 Cu   -0.00175   -0.00208    0.00033
 25 Cu   -0.00085   -0.00182    0.00000
 26 Cu   -0.00164   -0.00248   -0.00029
 27 Cu   -0.00276   -0.00365    0.00127
 28 Cu   -0.00352   -0.00395   -0.00110
 29 Cu   -0.00519   -0.00516    0.00177
 30 Cu    0.00091   -0.00722    0.04228
 31 Cu    0.00559   -0.00734    0.03283
 32 Cu    0.01721    0.01435    0.01806
 33 Cu   -0.01524   -0.01204   -0.07968
 34 Cu   -0.00270   -0.00159    0.00020
 35 Cu   -0.00194   -0.00228   -0.00022
 36 Cu   -0.01236    0.00194   -0.00743
 37 Cu   -0.00508   -0.00232   -0.00303
 38 Cu    0.00041    0.00693    0.05177
 39 Cu   -0.00550   -0.00491    0.04330
 40 Cu    0.00000   -0.00931   -0.02632
 41 Cu    0.01421   -0.04025    0.00502
 42 Cu    0.02440    0.04961   -0.05372
 43 Cu   -0.00133   -0.00135    0.00027
 44 Cu   -0.00233   -0.00159   -0.00019
 45 Cu   -0.00340   -0.00471    0.00079
 46 Cu   -0.00328   -0.00476    0.00076
 47 Cu   -0.00480   -0.00377   -0.00187
 48 H     0.00056    0.00030   -0.00382
 49 H    -0.00280    0.00010   -0.00076
 50 H     0.00220   -0.00319    0.00775
 51 H    -0.00001    0.01031    0.01729
 52 H     0.01902   -0.04109   -0.01343
 53 H    -0.00682   -0.00080    0.00069
 54 H    -0.00251    0.00072   -0.00095
 55 H     0.00101    0.00178    0.00639
 56 H    -0.00220    0.00903    0.01289
 57 H     0.00083    0.00399   -0.00097
 58 H     0.00341    0.00530    0.00006
 59 H    -0.00068   -0.00011   -0.00004
 60 H    -0.00142   -0.00434   -0.00002
 61 H    -0.00003   -0.00285    0.00212
 62 H    -0.00055   -0.00089   -0.00575
 63 H     0.00256    0.00536    0.01169
 64 H     0.00676    0.00752   -0.00008
 65 O    -0.00139   -0.00396    0.00274
 66 O    -0.00860    0.01420    0.01632
 67 O     0.00234   -0.00017    0.00657
 68 O    -0.00480   -0.00336    0.00432
 69 O     0.00924    0.00139    0.00121
 70 O    -0.00097    0.00041   -0.00076
 71 O    -0.00828   -0.00001    0.00383
 72 O     0.00812    0.00795    0.00157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181476    1.491837   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460626    3.713763   14.174265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741723    1.485764   14.187457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025115    3.711887   14.206049    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340809    4.458079   16.279238    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029533    2.222403   16.314200    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753943    4.457011   16.366428    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450786    2.224259   16.305777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742529    5.920804   14.222580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030367    8.160160   14.185673    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311113    5.934180   14.195617    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591606    8.160934   14.185810    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610243    6.685263   16.285512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314079    8.904233   16.287248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037402    6.680227   16.282990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299953    1.488630   14.197081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607343    3.708555   14.192193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182725    4.451724   16.286280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583655    2.222050   16.272275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175820    5.933651   14.199461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456214    8.162680   14.181157    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745874    8.894875   16.257821    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456771    6.696371   16.282504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173790    8.910297   16.260989    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302459    1.226051   20.062524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099730    2.076360   19.091481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847054    2.102609   20.882948    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919679    4.282908   19.802970    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112627    3.291350   17.367918    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658136    3.571643   20.084728    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849590    4.736239   19.058040    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498080    1.298833   20.749849    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241152    3.439091   20.099444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431082    5.898106   20.836151    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705950    6.622220   20.958533    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802312    8.684930   20.051334    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001031    8.760152   19.026836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593561    7.831369   20.452360    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971689    8.462667   18.986739    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683022    5.583292   20.364345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589434    7.164327   20.576337    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487442    2.108274   19.999485    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890542    4.237808   19.564704    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097387    8.677438   19.943521    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866989    2.181759   21.039957    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007388    6.772947   21.072091    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821492    8.697448   19.995357    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113863    4.473826   19.973234    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126216    6.362553   20.828141    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:43  -6.32   +inf  -266.260404    2             
iter:   2  08:39:48  -6.48  -4.20  -266.260378    2             
iter:   3  08:40:54  -7.23  -4.35  -266.260289    2             
iter:   4  08:41:59  -7.16  -4.92  -266.260282    2             
iter:   5  08:43:04  -8.26  -5.30  -266.260289    2             

Converged after 5 iterations.

Dipole moment: (31.731643, 28.457763, -1.046100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.407232
Potential:     +456.389274
External:        +0.000000
XC:            -124.870498
Entropy (-ST):   -0.541800
Local:          +10.899066
--------------------------
Free energy:   -266.531189
Extrapolated:  -266.260289

Fermi level: -3.18565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45689    0.23444
  0   295     -3.34963    0.20938
  0   296     -3.31884    0.19779
  0   297     -3.20849    0.13921

  1   294     -3.58125    0.24531
  1   295     -3.46734    0.23590
  1   296     -3.40938    0.22589
  1   297     -3.27458    0.17719



Forces in eV/Ang:
  0 Cu    0.00862    0.00582    0.04595
  1 Cu   -0.00047   -0.00811    0.05067
  2 Cu   -0.00795    0.00351    0.04061
  3 Cu   -0.00330   -0.00472    0.04552
  4 Cu    0.04172    0.00068   -0.05136
  5 Cu   -0.00573    0.00644   -0.08026
  6 Cu    0.00518    0.02589   -0.00908
  7 Cu    0.00623   -0.00266   -0.06254
  8 Cu   -0.00264   -0.00140   -0.00060
  9 Cu   -0.00315   -0.00116    0.00098
 10 Cu   -0.00222   -0.00242   -0.00450
 11 Cu   -0.00206   -0.00185   -0.00135
 12 Cu   -0.00473   -0.00309    0.00164
 13 Cu   -0.01308    0.00005    0.00493
 14 Cu   -0.00377   -0.00580    0.00133
 15 Cu   -0.00639   -0.00875   -0.00517
 16 Cu   -0.00126    0.01420    0.03415
 17 Cu   -0.00648    0.00427    0.04287
 18 Cu    0.00093    0.00559    0.05196
 19 Cu    0.01237    0.00238    0.04033
 20 Cu    0.00274   -0.01342   -0.04385
 21 Cu   -0.01202    0.00838   -0.00890
 22 Cu    0.00781    0.01384   -0.00312
 23 Cu   -0.00261   -0.00306    0.00203
 24 Cu   -0.00186   -0.00216   -0.00038
 25 Cu   -0.00124   -0.00207   -0.00024
 26 Cu   -0.00180   -0.00249   -0.00083
 27 Cu   -0.00258   -0.00327    0.00152
 28 Cu   -0.00268   -0.00381   -0.00094
 29 Cu   -0.00476   -0.00560    0.00063
 30 Cu    0.00096   -0.00711    0.04278
 31 Cu    0.00562   -0.00747    0.03317
 32 Cu    0.01717    0.01446    0.01822
 33 Cu   -0.01520   -0.01214   -0.07937
 34 Cu   -0.00300   -0.00134   -0.00026
 35 Cu   -0.00209   -0.00226   -0.00062
 36 Cu   -0.01250    0.00180   -0.00794
 37 Cu   -0.00538   -0.00250   -0.00279
 38 Cu    0.00042    0.00681    0.05209
 39 Cu   -0.00556   -0.00480    0.04364
 40 Cu    0.00005   -0.00926   -0.02612
 41 Cu    0.01427   -0.04021    0.00547
 42 Cu    0.02449    0.04953   -0.05318
 43 Cu   -0.00117   -0.00156   -0.00013
 44 Cu   -0.00210   -0.00168   -0.00070
 45 Cu   -0.00397   -0.00458   -0.00006
 46 Cu   -0.00398   -0.00429    0.00011
 47 Cu   -0.00513   -0.00411   -0.00060
 48 H     0.00089   -0.00043   -0.00390
 49 H    -0.00248    0.00009   -0.00002
 50 H     0.00124   -0.00301    0.00774
 51 H    -0.00181    0.01029    0.01760
 52 H     0.01918   -0.04104   -0.01346
 53 H    -0.00676   -0.00056    0.00052
 54 H    -0.00233    0.00040   -0.00001
 55 H     0.00045    0.00027    0.00570
 56 H    -0.00222    0.00926    0.01252
 57 H     0.00139    0.00277   -0.00142
 58 H     0.00379    0.00538    0.00002
 59 H    -0.00128   -0.00013   -0.00018
 60 H    -0.00139   -0.00428   -0.00056
 61 H     0.00050   -0.00196    0.00139
 62 H    -0.00007   -0.00000   -0.00213
 63 H     0.00250    0.00514    0.01139
 64 H     0.00664    0.00768   -0.00019
 65 O    -0.00340   -0.00281    0.00100
 66 O    -0.00500    0.01252    0.01658
 67 O     0.00199   -0.00062    0.00198
 68 O    -0.00098   -0.00106    0.00367
 69 O     0.00590    0.00144    0.00195
 70 O    -0.00047    0.00040   -0.00098
 71 O    -0.00866    0.00056    0.00249
 72 O     0.00815    0.00830    0.00113

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181463    1.491833   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460610    3.713759   14.174274    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741713    1.485754   14.187440    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025104    3.711879   14.206042    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340784    4.458069   16.279248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029466    2.222412   16.314239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753923    4.456988   16.366435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450759    2.224225   16.305763    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742516    5.920793   14.222590    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030358    8.160153   14.185674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311105    5.934174   14.195616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591596    8.160927   14.185807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610227    6.685253   16.285519    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314061    8.904223   16.287243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037375    6.680208   16.282994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299937    1.488626   14.197085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607331    3.708545   14.192190    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182663    4.451737   16.286241    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583631    2.222042   16.272263    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175814    5.933646   14.199459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456204    8.162675   14.181155    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745856    8.894858   16.257824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456754    6.696351   16.282505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173764    8.910284   16.260985    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302459    1.226055   20.062507    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099727    2.076365   19.091468    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847069    2.102597   20.882978    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919684    4.282931   19.803021    ( 0.0000,  0.0000,  0.0000)
  52 H      3.112842    3.291164   17.367883    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658115    3.571640   20.084728    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849591    4.736244   19.058033    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498088    1.298843   20.749881    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241147    3.439108   20.099487    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431082    5.898120   20.836147    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705960    6.622234   20.958532    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802307    8.684929   20.051334    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001024    8.760132   19.026835    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593563    7.831363   20.452363    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971685    8.462665   18.986707    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683027    5.583312   20.364385    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589454    7.164356   20.576330    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487432    2.108261   19.999495    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890510    4.237841   19.564753    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097398    8.677438   19.943550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866970    2.181744   21.039973    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007418    6.772943   21.072097    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821490    8.697451   19.995352    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113841    4.473823   19.973249    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126234    6.362582   20.828145    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:40  -6.68   +inf  -266.260380    2             
iter:   2  08:46:45  -6.52  -4.26  -266.260385    2             
iter:   3  08:47:51  -7.41  -4.35  -266.260309    2             

Converged after 3 iterations.

Dipole moment: (31.730846, 28.459463, -1.046049) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.401488
Potential:     +456.384113
External:        +0.000000
XC:            -124.870963
Entropy (-ST):   -0.541811
Local:          +10.898935
--------------------------
Free energy:   -266.531214
Extrapolated:  -266.260309

Fermi level: -3.18583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45710    0.23444
  0   295     -3.34983    0.20938
  0   296     -3.31902    0.19779
  0   297     -3.20865    0.13920

  1   294     -3.58141    0.24530
  1   295     -3.46756    0.23590
  1   296     -3.40955    0.22589
  1   297     -3.27476    0.17719



Forces in eV/Ang:
  0 Cu    0.00740    0.00569    0.04520
  1 Cu   -0.00033   -0.00735    0.04990
  2 Cu   -0.00797    0.00296    0.03969
  3 Cu   -0.00428   -0.00433    0.04457
  4 Cu    0.04143    0.00093   -0.05191
  5 Cu   -0.00628    0.00627   -0.08083
  6 Cu    0.00560    0.02620   -0.00965
  7 Cu    0.00630   -0.00263   -0.06210
  8 Cu   -0.00319   -0.00157   -0.00025
  9 Cu   -0.00287   -0.00127    0.00125
 10 Cu   -0.00166   -0.00294   -0.00397
 11 Cu   -0.00223   -0.00199   -0.00109
 12 Cu   -0.00543   -0.00316    0.00161
 13 Cu   -0.01317   -0.00057    0.00472
 14 Cu   -0.00353   -0.00529    0.00196
 15 Cu   -0.00564   -0.00826   -0.00496
 16 Cu   -0.00012    0.01450    0.03324
 17 Cu   -0.00533    0.00359    0.04199
 18 Cu    0.00017    0.00585    0.05129
 19 Cu    0.01261    0.00175    0.03980
 20 Cu    0.00336   -0.01369   -0.04419
 21 Cu   -0.01190    0.00840   -0.00952
 22 Cu    0.00820    0.01399   -0.00482
 23 Cu   -0.00219   -0.00257    0.00243
 24 Cu   -0.00160   -0.00185    0.00056
 25 Cu   -0.00204   -0.00134   -0.00025
 26 Cu   -0.00273   -0.00152   -0.00078
 27 Cu   -0.00374   -0.00315    0.00066
 28 Cu   -0.00415   -0.00361   -0.00201
 29 Cu   -0.00560   -0.00488    0.00097
 30 Cu    0.00219   -0.00735    0.04211
 31 Cu    0.00647   -0.00686    0.03218
 32 Cu    0.01761    0.01431    0.01793
 33 Cu   -0.01536   -0.01194   -0.08066
 34 Cu   -0.00290   -0.00215    0.00032
 35 Cu   -0.00206   -0.00301   -0.00075
 36 Cu   -0.01166    0.00125   -0.00796
 37 Cu   -0.00565   -0.00276   -0.00377
 38 Cu    0.00001    0.00717    0.05106
 39 Cu   -0.00695   -0.00527    0.04285
 40 Cu   -0.00002   -0.00950   -0.02744
 41 Cu    0.01371   -0.04045    0.00522
 42 Cu    0.02398    0.04973   -0.05456
 43 Cu   -0.00073   -0.00149   -0.00069
 44 Cu   -0.00137   -0.00144   -0.00077
 45 Cu   -0.00216   -0.00483   -0.00053
 46 Cu   -0.00181   -0.00493   -0.00008
 47 Cu   -0.00529   -0.00325   -0.00258
 48 H     0.00091   -0.00039   -0.00361
 49 H    -0.00227    0.00016    0.00065
 50 H    -0.00025   -0.00301    0.00815
 51 H    -0.00265    0.01046    0.01811
 52 H     0.01998   -0.04132   -0.01348
 53 H    -0.00690   -0.00078    0.00072
 54 H    -0.00214    0.00025    0.00051
 55 H    -0.00006   -0.00065    0.00559
 56 H    -0.00276    0.01004    0.01232
 57 H     0.00177    0.00220   -0.00144
 58 H     0.00450    0.00542    0.00023
 59 H    -0.00058   -0.00014   -0.00003
 60 H    -0.00129   -0.00436   -0.00057
 61 H     0.00004   -0.00305    0.00235
 62 H     0.00015    0.00029   -0.00053
 63 H     0.00243    0.00519    0.01156
 64 H     0.00681    0.00755   -0.00011
 65 O    -0.00264   -0.00326    0.00103
 66 O    -0.00473    0.01325    0.01724
 67 O     0.00178   -0.00088    0.00084
 68 O    -0.00094   -0.00107    0.00500
 69 O     0.00666    0.00320    0.00141
 70 O    -0.00113    0.00003   -0.00038
 71 O    -0.00894    0.00058    0.00235
 72 O     0.00859    0.00794    0.00167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181445    1.491827   14.198689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460590    3.713754   14.174286    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741700    1.485741   14.187418    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025091    3.711870   14.206033    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340750    4.458056   16.279261    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029380    2.222424   16.314288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753897    4.456959   16.366445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450725    2.224183   16.305745    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742500    5.920778   14.222604    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030345    8.160145   14.185676    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311094    5.934166   14.195616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591582    8.160918   14.185804    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610205    6.685240   16.285526    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314038    8.904209   16.287236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037341    6.680184   16.283000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299917    1.488619   14.197091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607314    3.708531   14.192186    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182584    4.451753   16.286192    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583601    2.222033   16.272246    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175806    5.933640   14.199456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456191    8.162669   14.181152    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745835    8.894836   16.257826    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456734    6.696326   16.282506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173732    8.910268   16.260979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302459    1.226059   20.062487    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099724    2.076372   19.091455    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847083    2.102582   20.883017    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919686    4.282960   19.803087    ( 0.0000,  0.0000,  0.0000)
  52 H      3.113118    3.290926   17.367839    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658087    3.571635   20.084728    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849593    4.736248   19.058026    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498096    1.298851   20.749920    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241139    3.439132   20.099542    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431083    5.898134   20.836140    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705974    6.622252   20.958530    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802303    8.684929   20.051334    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001016    8.760107   19.026833    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593565    7.831354   20.452369    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971682    8.462665   18.986675    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683033    5.583337   20.364435    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589479    7.164392   20.576321    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487419    2.108244   19.999506    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890474    4.237882   19.564815    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097411    8.677437   19.943579    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866951    2.181729   21.039996    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007456    6.772940   21.072103    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821487    8.697453   19.995346    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113811    4.473819   19.973266    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126259    6.362617   20.828151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:30  -6.01   +inf  -266.260508    2             
iter:   2  08:51:35  -7.13  -4.50  -266.260394    2             
iter:   3  08:52:40  -7.12  -4.75  -266.260362    2             
iter:   4  08:53:46  -7.18  -4.83  -266.260339    2             
iter:   5  08:54:51  -7.74  -5.30  -266.260341    2             

Converged after 5 iterations.

Dipole moment: (31.730220, 28.461443, -1.046068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.405087
Potential:     +456.386767
External:        +0.000000
XC:            -124.870182
Entropy (-ST):   -0.541799
Local:          +10.899060
--------------------------
Free energy:   -266.531241
Extrapolated:  -266.260341

Fermi level: -3.18569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45691    0.23444
  0   295     -3.34968    0.20938
  0   296     -3.31889    0.19779
  0   297     -3.20852    0.13921

  1   294     -3.58129    0.24530
  1   295     -3.46740    0.23590
  1   296     -3.40941    0.22588
  1   297     -3.27464    0.17720



Forces in eV/Ang:
  0 Cu    0.00804    0.00580    0.04589
  1 Cu   -0.00040   -0.00782    0.05060
  2 Cu   -0.00795    0.00330    0.04036
  3 Cu   -0.00375   -0.00463    0.04531
  4 Cu    0.04154    0.00082   -0.05137
  5 Cu   -0.00600    0.00637   -0.08054
  6 Cu    0.00532    0.02594   -0.00921
  7 Cu    0.00627   -0.00267   -0.06225
  8 Cu   -0.00281   -0.00142   -0.00071
  9 Cu   -0.00284   -0.00117    0.00071
 10 Cu   -0.00185   -0.00257   -0.00461
 11 Cu   -0.00213   -0.00185   -0.00150
 12 Cu   -0.00488   -0.00320    0.00128
 13 Cu   -0.01239   -0.00032    0.00430
 14 Cu   -0.00416   -0.00525    0.00115
 15 Cu   -0.00677   -0.00810   -0.00514
 16 Cu   -0.00074    0.01431    0.03397
 17 Cu   -0.00597    0.00404    0.04267
 18 Cu    0.00059    0.00567    0.05195
 19 Cu    0.01247    0.00217    0.04041
 20 Cu    0.00290   -0.01352   -0.04387
 21 Cu   -0.01206    0.00842   -0.00889
 22 Cu    0.00794    0.01389   -0.00373
 23 Cu   -0.00228   -0.00295    0.00180
 24 Cu   -0.00175   -0.00209   -0.00034
 25 Cu   -0.00181   -0.00182   -0.00047
 26 Cu   -0.00228   -0.00209   -0.00103
 27 Cu   -0.00303   -0.00293    0.00131
 28 Cu   -0.00298   -0.00354   -0.00123
 29 Cu   -0.00488   -0.00528    0.00045
 30 Cu    0.00153   -0.00717    0.04276
 31 Cu    0.00601   -0.00728    0.03291
 32 Cu    0.01731    0.01444    0.01812
 33 Cu   -0.01522   -0.01211   -0.07988
 34 Cu   -0.00315   -0.00156   -0.00012
 35 Cu   -0.00224   -0.00256   -0.00097
 36 Cu   -0.01180    0.00129   -0.00760
 37 Cu   -0.00554   -0.00269   -0.00280
 38 Cu    0.00024    0.00692    0.05181
 39 Cu   -0.00619   -0.00493    0.04351
 40 Cu    0.00006   -0.00933   -0.02667
 41 Cu    0.01405   -0.04035    0.00557
 42 Cu    0.02436    0.04959   -0.05356
 43 Cu   -0.00089   -0.00149   -0.00071
 44 Cu   -0.00169   -0.00161   -0.00101
 45 Cu   -0.00331   -0.00488   -0.00064
 46 Cu   -0.00327   -0.00454    0.00005
 47 Cu   -0.00538   -0.00381   -0.00090
 48 H     0.00130   -0.00117   -0.00363
 49 H    -0.00195    0.00015    0.00135
 50 H    -0.00119   -0.00285    0.00815
 51 H    -0.00456    0.01044    0.01844
 52 H     0.02011   -0.04140   -0.01330
 53 H    -0.00681   -0.00055    0.00055
 54 H    -0.00193   -0.00006    0.00135
 55 H    -0.00064   -0.00214    0.00493
 56 H    -0.00286    0.01027    0.01197
 57 H     0.00240    0.00094   -0.00189
 58 H     0.00488    0.00551    0.00024
 59 H    -0.00123   -0.00016   -0.00012
 60 H    -0.00128   -0.00429   -0.00108
 61 H     0.00066   -0.00212    0.00163
 62 H     0.00065    0.00116    0.00310
 63 H     0.00234    0.00500    0.01130
 64 H     0.00672    0.00764   -0.00016
 65 O    -0.00437   -0.00213   -0.00066
 66 O    -0.00165    0.01142    0.01699
 67 O     0.00146   -0.00122   -0.00325
 68 O     0.00255    0.00107    0.00424
 69 O     0.00347    0.00318    0.00227
 70 O    -0.00061    0.00012   -0.00044
 71 O    -0.00895    0.00104    0.00099
 72 O     0.00841    0.00841    0.00126

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181422    1.491820   14.198689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460564    3.713747   14.174300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741683    1.485726   14.187391    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025074    3.711858   14.206022    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340709    4.458040   16.279276    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029273    2.222439   16.314349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753864    4.456923   16.366456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450681    2.224131   16.305722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742480    5.920760   14.222619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030330    8.160135   14.185678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311079    5.934157   14.195615    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591564    8.160908   14.185800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610178    6.685225   16.285536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314009    8.904192   16.287228    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037299    6.680154   16.283007    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299891    1.488612   14.197098    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607293    3.708514   14.192181    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182486    4.451772   16.286129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583562    2.222021   16.272226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175796    5.933633   14.199451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456176    8.162661   14.181147    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745808    8.894808   16.257828    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456708    6.696294   16.282507    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173691    8.910248   16.260972    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302461    1.226062   20.062461    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099721    2.076380   19.091442    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847095    2.102563   20.883067    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919682    4.282997   19.803173    ( 0.0000,  0.0000,  0.0000)
  52 H      3.113465    3.290625   17.367783    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658053    3.571629   20.084727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849597    4.736252   19.058020    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498103    1.298855   20.749968    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241129    3.439164   20.099610    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431088    5.898146   20.836131    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705994    6.622275   20.958529    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802296    8.684928   20.051334    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001005    8.760076   19.026829    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593569    7.831343   20.452376    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971679    8.462667   18.986649    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683040    5.583368   20.364497    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589512    7.164437   20.576310    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487398    2.108225   19.999515    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890436    4.237932   19.564895    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097425    8.677435   19.943604    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866935    2.181715   21.040025    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007497    6.772940   21.072113    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821484    8.697456   19.995340    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113773    4.473817   19.973283    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126291    6.362662   20.828159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:27  -6.79   +inf  -266.260381    2             
iter:   2  08:58:32  -7.94  -4.87  -266.260378    2             
iter:   3  08:59:37  -7.83  -5.09  -266.260375    2             

Converged after 3 iterations.

Dipole moment: (31.729475, 28.464238, -1.045856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.406948
Potential:     +456.388490
External:        +0.000000
XC:            -124.870046
Entropy (-ST):   -0.541808
Local:          +10.899033
--------------------------
Free energy:   -266.531279
Extrapolated:  -266.260375

Fermi level: -3.18584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45711    0.23444
  0   295     -3.34984    0.20938
  0   296     -3.31901    0.19778
  0   297     -3.20871    0.13923

  1   294     -3.58146    0.24531
  1   295     -3.46756    0.23590
  1   296     -3.40958    0.22589
  1   297     -3.27476    0.17718



Forces in eV/Ang:
  0 Cu    0.00894    0.00574    0.04493
  1 Cu   -0.00049   -0.00815    0.04964
  2 Cu   -0.00794    0.00349    0.03979
  3 Cu   -0.00305   -0.00462    0.04464
  4 Cu    0.04172    0.00067   -0.05240
  5 Cu   -0.00576    0.00639   -0.08101
  6 Cu    0.00518    0.02593   -0.00994
  7 Cu    0.00620   -0.00270   -0.06365
  8 Cu   -0.00240   -0.00158   -0.00093
  9 Cu   -0.00343   -0.00126    0.00039
 10 Cu   -0.00248   -0.00251   -0.00415
 11 Cu   -0.00175   -0.00186   -0.00142
 12 Cu   -0.00481   -0.00282    0.00081
 13 Cu   -0.01400    0.00011    0.00515
 14 Cu   -0.00330   -0.00589    0.00113
 15 Cu   -0.00479   -0.00828   -0.00511
 16 Cu   -0.00150    0.01422    0.03327
 17 Cu   -0.00676    0.00423    0.04205
 18 Cu    0.00112    0.00562    0.05085
 19 Cu    0.01234    0.00235    0.03914
 20 Cu    0.00276   -0.01347   -0.04475
 21 Cu   -0.01191    0.00839   -0.01001
 22 Cu    0.00775    0.01383   -0.00359
 23 Cu   -0.00277   -0.00280    0.00180
 24 Cu   -0.00182   -0.00214   -0.00054
 25 Cu   -0.00047   -0.00200   -0.00040
 26 Cu   -0.00128   -0.00273   -0.00110
 27 Cu   -0.00270   -0.00354   -0.00014
 28 Cu   -0.00345   -0.00387   -0.00199
 29 Cu   -0.00453   -0.00529    0.00027
 30 Cu    0.00064   -0.00719    0.04169
 31 Cu    0.00539   -0.00741    0.03228
 32 Cu    0.01711    0.01443    0.01772
 33 Cu   -0.01530   -0.01207   -0.08002
 34 Cu   -0.00282   -0.00132   -0.00061
 35 Cu   -0.00183   -0.00175   -0.00099
 36 Cu   -0.01238    0.00210   -0.00925
 37 Cu   -0.00556   -0.00222   -0.00431
 38 Cu    0.00048    0.00688    0.05123
 39 Cu   -0.00526   -0.00488    0.04269
 40 Cu   -0.00004   -0.00930   -0.02653
 41 Cu    0.01426   -0.04019    0.00459
 42 Cu    0.02438    0.04952   -0.05398
 43 Cu   -0.00160   -0.00126   -0.00030
 44 Cu   -0.00244   -0.00148   -0.00079
 45 Cu   -0.00380   -0.00416   -0.00050
 46 Cu   -0.00378   -0.00396   -0.00097
 47 Cu   -0.00424   -0.00415   -0.00274
 48 H     0.00125   -0.00109   -0.00337
 49 H    -0.00186    0.00025    0.00197
 50 H    -0.00245   -0.00282    0.00857
 51 H    -0.00517    0.01062    0.01906
 52 H     0.02126   -0.04249   -0.01326
 53 H    -0.00705   -0.00073    0.00073
 54 H    -0.00188   -0.00012    0.00176
 55 H    -0.00104   -0.00289    0.00488
 56 H    -0.00333    0.01114    0.01180
 57 H     0.00270    0.00049   -0.00193
 58 H     0.00563    0.00560    0.00045
 59 H    -0.00056   -0.00019   -0.00004
 60 H    -0.00127   -0.00436   -0.00105
 61 H     0.00015   -0.00331    0.00252
 62 H     0.00086    0.00133    0.00417
 63 H     0.00231    0.00501    0.01152
 64 H     0.00698    0.00750   -0.00007
 65 O    -0.00378   -0.00239   -0.00085
 66 O    -0.00035    0.01220    0.01829
 67 O     0.00125   -0.00155   -0.00558
 68 O     0.00316    0.00125    0.00585
 69 O     0.00382    0.00543    0.00146
 70 O    -0.00129   -0.00036    0.00008
 71 O    -0.00951    0.00130    0.00070
 72 O     0.00903    0.00792    0.00181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181395    1.491812   14.198687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460532    3.713738   14.174316    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741662    1.485707   14.187357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025053    3.711843   14.206008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340657    4.458020   16.279293    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029139    2.222458   16.314425    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753823    4.456877   16.366469    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450630    2.224067   16.305693    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742454    5.920738   14.222638    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030311    8.160121   14.185679    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311063    5.934144   14.195614    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591543    8.160894   14.185794    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610144    6.685205   16.285546    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313972    8.904171   16.287217    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037247    6.680116   16.283014    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299859    1.488603   14.197105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607268    3.708495   14.192174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182363    4.451798   16.286050    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583513    2.222006   16.272198    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175783    5.933625   14.199445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456156    8.162652   14.181142    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745774    8.894774   16.257830    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456674    6.696256   16.282506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173641    8.910222   16.260960    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302464    1.226065   20.062431    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099719    2.076390   19.091431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847102    2.102539   20.883130    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919669    4.283044   19.803282    ( 0.0000,  0.0000,  0.0000)
  52 H      3.113898    3.290249   17.367714    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658010    3.571622   20.084727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849602    4.736257   19.058018    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498109    1.298852   20.750024    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241113    3.439208   20.099693    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431096    5.898158   20.836118    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706023    6.622303   20.958528    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802289    8.684927   20.051333    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000992    8.760037   19.026823    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593572    7.831327   20.452387    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971678    8.462673   18.986630    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683048    5.583406   20.364575    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589553    7.164493   20.576296    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487371    2.108203   19.999522    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890399    4.237992   19.564996    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097442    8.677430   19.943619    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866925    2.181703   21.040065    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007542    6.772947   21.072124    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821478    8.697458   19.995334    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113724    4.473815   19.973301    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126332    6.362718   20.828169    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:24  -5.88   +inf  -266.261160    2             
iter:   2  09:03:30  -5.68  -3.85  -266.260820    2             
iter:   3  09:04:35  -6.59  -3.93  -266.260442    2             
iter:   4  09:05:41  -7.00  -5.01  -266.260423    2             
iter:   5  09:06:46  -8.06  -5.27  -266.260422    2             

Converged after 5 iterations.

Dipole moment: (31.729416, 28.467274, -1.045934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.405969
Potential:     +456.387244
External:        +0.000000
XC:            -124.870007
Entropy (-ST):   -0.541800
Local:          +10.899210
--------------------------
Free energy:   -266.531322
Extrapolated:  -266.260422

Fermi level: -3.18579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45704    0.23444
  0   295     -3.34978    0.20938
  0   296     -3.31896    0.19778
  0   297     -3.20865    0.13923

  1   294     -3.58141    0.24531
  1   295     -3.46751    0.23590
  1   296     -3.40952    0.22589
  1   297     -3.27473    0.17719



Forces in eV/Ang:
  0 Cu    0.00860    0.00580    0.04532
  1 Cu   -0.00046   -0.00810    0.05005
  2 Cu   -0.00792    0.00347    0.04001
  3 Cu   -0.00328   -0.00472    0.04495
  4 Cu    0.04164    0.00082   -0.05188
  5 Cu   -0.00584    0.00638   -0.08099
  6 Cu    0.00509    0.02584   -0.00963
  7 Cu    0.00628   -0.00273   -0.06316
  8 Cu   -0.00251   -0.00149   -0.00086
  9 Cu   -0.00298   -0.00117    0.00036
 10 Cu   -0.00204   -0.00249   -0.00461
 11 Cu   -0.00183   -0.00181   -0.00168
 12 Cu   -0.00444   -0.00308    0.00087
 13 Cu   -0.01217   -0.00040    0.00425
 14 Cu   -0.00476   -0.00497    0.00089
 15 Cu   -0.00703   -0.00758   -0.00503
 16 Cu   -0.00129    0.01419    0.03360
 17 Cu   -0.00649    0.00425    0.04236
 18 Cu    0.00095    0.00559    0.05139
 19 Cu    0.01239    0.00235    0.03972
 20 Cu    0.00262   -0.01349   -0.04443
 21 Cu   -0.01210    0.00844   -0.00939
 22 Cu    0.00770    0.01386   -0.00362
 23 Cu   -0.00237   -0.00296    0.00144
 24 Cu   -0.00180   -0.00216   -0.00069
 25 Cu   -0.00129   -0.00198   -0.00050
 26 Cu   -0.00178   -0.00245   -0.00105
 27 Cu   -0.00272   -0.00288    0.00100
 28 Cu   -0.00280   -0.00347   -0.00141
 29 Cu   -0.00445   -0.00519    0.00012
 30 Cu    0.00096   -0.00714    0.04211
 31 Cu    0.00559   -0.00746    0.03252
 32 Cu    0.01707    0.01447    0.01779
 33 Cu   -0.01519   -0.01214   -0.08003
 34 Cu   -0.00320   -0.00129   -0.00027
 35 Cu   -0.00226   -0.00215   -0.00104
 36 Cu   -0.01154    0.00125   -0.00760
 37 Cu   -0.00539   -0.00249   -0.00292
 38 Cu    0.00041    0.00683    0.05149
 39 Cu   -0.00556   -0.00478    0.04307
 40 Cu    0.00005   -0.00928   -0.02668
 41 Cu    0.01427   -0.04034    0.00506
 42 Cu    0.02459    0.04950   -0.05370
 43 Cu   -0.00124   -0.00125   -0.00062
 44 Cu   -0.00204   -0.00159   -0.00094
 45 Cu   -0.00381   -0.00485   -0.00079
 46 Cu   -0.00397   -0.00435   -0.00012
 47 Cu   -0.00502   -0.00402   -0.00103
 48 H     0.00158   -0.00178   -0.00338
 49 H    -0.00174    0.00021    0.00216
 50 H    -0.00276   -0.00270    0.00845
 51 H    -0.00661    0.01058    0.01919
 52 H     0.02155   -0.04231   -0.01302
 53 H    -0.00692   -0.00048    0.00052
 54 H    -0.00174   -0.00037    0.00212
 55 H    -0.00139   -0.00377    0.00439
 56 H    -0.00333    0.01111    0.01160
 57 H     0.00318   -0.00041   -0.00228
 58 H     0.00573    0.00569    0.00046
 59 H    -0.00129   -0.00021   -0.00011
 60 H    -0.00124   -0.00430   -0.00146
 61 H     0.00084   -0.00225    0.00171
 62 H     0.00120    0.00193    0.00667
 63 H     0.00222    0.00489    0.01125
 64 H     0.00693    0.00747   -0.00007
 65 O    -0.00494   -0.00141   -0.00206
 66 O     0.00169    0.01035    0.01758
 67 O     0.00100   -0.00160   -0.00816
 68 O     0.00561    0.00279    0.00488
 69 O     0.00113    0.00504    0.00239
 70 O    -0.00069   -0.00013    0.00009
 71 O    -0.00911    0.00154   -0.00025
 72 O     0.00862    0.00857    0.00137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181363    1.491801   14.198685    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460493    3.713727   14.174334    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741637    1.485684   14.187315    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025028    3.711826   14.205990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340595    4.457996   16.279314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028977    2.222480   16.314517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753771    4.456823   16.366482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450563    2.223990   16.305656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742423    5.920709   14.222660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030287    8.160104   14.185679    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311044    5.934129   14.195612    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591518    8.160876   14.185786    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610104    6.685181   16.285558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313929    8.904146   16.287203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037185    6.680070   16.283021    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299819    1.488593   14.197113    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607236    3.708472   14.192164    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182213    4.451828   16.285952    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583453    2.221989   16.272165    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175766    5.933615   14.199438    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456131    8.162639   14.181134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745730    8.894732   16.257831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456631    6.696210   16.282505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173581    8.910189   16.260948    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302470    1.226064   20.062394    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099717    2.076403   19.091421    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847103    2.102511   20.883210    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919644    4.283103   19.803420    ( 0.0000,  0.0000,  0.0000)
  52 H      3.114434    3.289784   17.367630    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657956    3.571613   20.084727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849610    4.736260   19.058019    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498112    1.298841   20.750091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241091    3.439266   20.099793    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431111    5.898165   20.836100    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706063    6.622340   20.958528    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802280    8.684926   20.051333    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000977    8.759989   19.026813    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593578    7.831307   20.452400    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971679    8.462685   18.986626    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683058    5.583453   20.364671    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589604    7.164562   20.576280    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487332    2.108180   19.999523    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890367    4.238062   19.565123    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097460    8.677422   19.943616    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866928    2.181697   21.040114    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007587    6.772961   21.072140    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821471    8.697459   19.995327    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113662    4.473815   19.973316    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126384    6.362787   20.828182    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:08:30  -6.33   +inf  -266.260766    2             
iter:   2  09:09:36  -6.09  -4.05  -266.260621    2             
iter:   3  09:10:41  -7.01  -4.13  -266.260483    2             
iter:   4  09:11:46  -7.50  -5.14  -266.260481    2             

Converged after 4 iterations.

Dipole moment: (31.729582, 28.471251, -1.046374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.404407
Potential:     +456.386208
External:        +0.000000
XC:            -124.870730
Entropy (-ST):   -0.541796
Local:          +10.899346
--------------------------
Free energy:   -266.531379
Extrapolated:  -266.260481

Fermi level: -3.18587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45713    0.23444
  0   295     -3.34987    0.20938
  0   296     -3.31902    0.19777
  0   297     -3.20874    0.13924

  1   294     -3.58147    0.24531
  1   295     -3.46761    0.23590
  1   296     -3.40960    0.22589
  1   297     -3.27483    0.17720



Forces in eV/Ang:
  0 Cu    0.00877    0.00582    0.04584
  1 Cu   -0.00049   -0.00812    0.05055
  2 Cu   -0.00789    0.00347    0.04062
  3 Cu   -0.00308   -0.00471    0.04551
  4 Cu    0.04168    0.00071   -0.05156
  5 Cu   -0.00582    0.00631   -0.08041
  6 Cu    0.00506    0.02580   -0.00932
  7 Cu    0.00627   -0.00278   -0.06292
  8 Cu   -0.00254   -0.00167   -0.00043
  9 Cu   -0.00314   -0.00120    0.00100
 10 Cu   -0.00220   -0.00253   -0.00355
 11 Cu   -0.00175   -0.00179   -0.00081
 12 Cu   -0.00475   -0.00282    0.00144
 13 Cu   -0.01290   -0.00019    0.00524
 14 Cu   -0.00377   -0.00488    0.00117
 15 Cu   -0.00583   -0.00789   -0.00470
 16 Cu   -0.00148    0.01420    0.03421
 17 Cu   -0.00664    0.00425    0.04297
 18 Cu    0.00111    0.00560    0.05188
 19 Cu    0.01240    0.00236    0.04016
 20 Cu    0.00266   -0.01346   -0.04395
 21 Cu   -0.01201    0.00842   -0.00914
 22 Cu    0.00768    0.01385   -0.00300
 23 Cu   -0.00250   -0.00272    0.00200
 24 Cu   -0.00181   -0.00218    0.00001
 25 Cu   -0.00080   -0.00195    0.00030
 26 Cu   -0.00152   -0.00247   -0.00040
 27 Cu   -0.00290   -0.00314    0.00081
 28 Cu   -0.00332   -0.00360   -0.00111
 29 Cu   -0.00434   -0.00512    0.00096
 30 Cu    0.00076   -0.00714    0.04258
 31 Cu    0.00543   -0.00743    0.03313
 32 Cu    0.01698    0.01439    0.01844
 33 Cu   -0.01526   -0.01213   -0.07932
 34 Cu   -0.00293   -0.00141    0.00014
 35 Cu   -0.00209   -0.00186   -0.00055
 36 Cu   -0.01177    0.00171   -0.00804
 37 Cu   -0.00550   -0.00224   -0.00297
 38 Cu    0.00043    0.00687    0.05210
 39 Cu   -0.00540   -0.00479    0.04362
 40 Cu   -0.00004   -0.00928   -0.02604
 41 Cu    0.01426   -0.04025    0.00538
 42 Cu    0.02449    0.04951   -0.05317
 43 Cu   -0.00148   -0.00116    0.00004
 44 Cu   -0.00219   -0.00155   -0.00015
 45 Cu   -0.00371   -0.00442    0.00001
 46 Cu   -0.00374   -0.00409    0.00002
 47 Cu   -0.00447   -0.00413   -0.00143
 48 H     0.00139   -0.00160   -0.00328
 49 H    -0.00197    0.00027    0.00206
 50 H    -0.00283   -0.00266    0.00862
 51 H    -0.00633    0.01067    0.01951
 52 H     0.02296   -0.04316   -0.01292
 53 H    -0.00716   -0.00053    0.00056
 54 H    -0.00188   -0.00032    0.00192
 55 H    -0.00132   -0.00361    0.00455
 56 H    -0.00346    0.01155    0.01164
 57 H     0.00315   -0.00025   -0.00222
 58 H     0.00596    0.00580    0.00059
 59 H    -0.00090   -0.00026   -0.00011
 60 H    -0.00123   -0.00437   -0.00135
 61 H     0.00052   -0.00300    0.00210
 62 H     0.00115    0.00172    0.00599
 63 H     0.00223    0.00487    0.01139
 64 H     0.00723    0.00728    0.00002
 65 O    -0.00430   -0.00146   -0.00231
 66 O     0.00289    0.01081    0.01817
 67 O     0.00090   -0.00162   -0.01005
 68 O     0.00601    0.00274    0.00619
 69 O     0.00126    0.00683    0.00164
 70 O    -0.00107   -0.00050    0.00034
 71 O    -0.00946    0.00187   -0.00045
 72 O     0.00901    0.00824    0.00171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181323    1.491787   14.198682    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460445    3.713714   14.174357    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741604    1.485655   14.187265    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024999    3.711804   14.205970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340518    4.457966   16.279339    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028777    2.222508   16.314631    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753708    4.456757   16.366499    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450483    2.223895   16.305612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742384    5.920675   14.222687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030258    8.160083   14.185680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311022    5.934109   14.195612    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591489    8.160853   14.185777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610054    6.685151   16.285572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313875    8.904115   16.287187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037111    6.680013   16.283031    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299769    1.488580   14.197123    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607196    3.708445   14.192153    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182030    4.451866   16.285832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583380    2.221968   16.272125    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175745    5.933603   14.199430    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456099    8.162624   14.181127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745675    8.894681   16.257833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456577    6.696153   16.282504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173508    8.910148   16.260933    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302477    1.226061   20.062349    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099716    2.076420   19.091414    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847096    2.102478   20.883310    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919602    4.283177   19.803595    ( 0.0000,  0.0000,  0.0000)
  52 H      3.115098    3.289205   17.367526    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657890    3.571603   20.084727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849620    4.736263   19.058025    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498112    1.298819   20.750171    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241062    3.439343   20.099915    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431132    5.898167   20.836077    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706116    6.622385   20.958528    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802269    8.684924   20.051333    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000958    8.759929   19.026800    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593586    7.831282   20.452417    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971683    8.462702   18.986639    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683070    5.583509   20.364789    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589668    7.164647   20.576260    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487282    2.108154   19.999518    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890345    4.238144   19.565283    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097481    8.677409   19.943587    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866947    2.181699   21.040180    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007632    6.772989   21.072158    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821462    8.697459   19.995322    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113584    4.473818   19.973329    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126451    6.362873   20.828198    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:33  -6.42   +inf  -266.260687    2             
iter:   2  09:15:38  -6.31  -4.16  -266.260675    2             
iter:   3  09:16:43  -7.23  -4.24  -266.260558    2             
iter:   4  09:17:49  -7.53  -5.14  -266.260554    2             

Converged after 4 iterations.

Dipole moment: (31.730846, 28.475960, -1.046182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.400299
Potential:     +456.382688
External:        +0.000000
XC:            -124.871582
Entropy (-ST):   -0.541793
Local:          +10.899536
--------------------------
Free energy:   -266.531450
Extrapolated:  -266.260554

Fermi level: -3.18587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45713    0.23444
  0   295     -3.34988    0.20938
  0   296     -3.31903    0.19778
  0   297     -3.20874    0.13923

  1   294     -3.58149    0.24531
  1   295     -3.46763    0.23590
  1   296     -3.40959    0.22589
  1   297     -3.27484    0.17721



Forces in eV/Ang:
  0 Cu    0.00857    0.00585    0.04558
  1 Cu   -0.00046   -0.00812    0.05032
  2 Cu   -0.00787    0.00345    0.04020
  3 Cu   -0.00319   -0.00483    0.04513
  4 Cu    0.04165    0.00080   -0.05167
  5 Cu   -0.00590    0.00626   -0.08092
  6 Cu    0.00496    0.02570   -0.00953
  7 Cu    0.00630   -0.00283   -0.06311
  8 Cu   -0.00255   -0.00155   -0.00064
  9 Cu   -0.00284   -0.00106    0.00049
 10 Cu   -0.00190   -0.00252   -0.00415
 11 Cu   -0.00173   -0.00168   -0.00129
 12 Cu   -0.00439   -0.00292    0.00094
 13 Cu   -0.01185   -0.00036    0.00444
 14 Cu   -0.00465   -0.00425    0.00057
 15 Cu   -0.00683   -0.00692   -0.00456
 16 Cu   -0.00135    0.01417    0.03385
 17 Cu   -0.00650    0.00430    0.04265
 18 Cu    0.00103    0.00557    0.05169
 19 Cu    0.01242    0.00239    0.04005
 20 Cu    0.00250   -0.01346   -0.04420
 21 Cu   -0.01214    0.00849   -0.00918
 22 Cu    0.00761    0.01389   -0.00338
 23 Cu   -0.00221   -0.00278    0.00144
 24 Cu   -0.00173   -0.00222   -0.00049
 25 Cu   -0.00128   -0.00188   -0.00013
 26 Cu   -0.00180   -0.00233   -0.00073
 27 Cu   -0.00287   -0.00275    0.00102
 28 Cu   -0.00287   -0.00332   -0.00119
 29 Cu   -0.00414   -0.00496    0.00041
 30 Cu    0.00095   -0.00711    0.04232
 31 Cu    0.00552   -0.00752    0.03265
 32 Cu    0.01693    0.01441    0.01809
 33 Cu   -0.01522   -0.01220   -0.07982
 34 Cu   -0.00315   -0.00137   -0.00003
 35 Cu   -0.00225   -0.00199   -0.00089
 36 Cu   -0.01118    0.00126   -0.00746
 37 Cu   -0.00536   -0.00236   -0.00259
 38 Cu    0.00039    0.00684    0.05171
 39 Cu   -0.00557   -0.00468    0.04330
 40 Cu    0.00003   -0.00925   -0.02655
 41 Cu    0.01429   -0.04034    0.00532
 42 Cu    0.02465    0.04952   -0.05340
 43 Cu   -0.00122   -0.00111   -0.00047
 44 Cu   -0.00190   -0.00160   -0.00064
 45 Cu   -0.00364   -0.00489   -0.00070
 46 Cu   -0.00383   -0.00434    0.00005
 47 Cu   -0.00487   -0.00400   -0.00091
 48 H     0.00141   -0.00180   -0.00335
 49 H    -0.00234    0.00022    0.00131
 50 H    -0.00158   -0.00271    0.00851
 51 H    -0.00590    0.01072    0.01961
 52 H     0.02420   -0.04376   -0.01273
 53 H    -0.00718   -0.00022    0.00038
 54 H    -0.00206   -0.00028    0.00137
 55 H    -0.00100   -0.00297    0.00477
 56 H    -0.00319    0.01120    0.01210
 57 H     0.00307    0.00008   -0.00224
 58 H     0.00541    0.00592    0.00057
 59 H    -0.00151   -0.00029   -0.00016
 60 H    -0.00127   -0.00444   -0.00142
 61 H     0.00107   -0.00213    0.00135
 62 H     0.00105    0.00151    0.00498
 63 H     0.00219    0.00482    0.01140
 64 H     0.00738    0.00727    0.00006
 65 O    -0.00430   -0.00095   -0.00239
 66 O     0.00326    0.01070    0.01925
 67 O     0.00120   -0.00090   -0.00934
 68 O     0.00610    0.00217    0.00627
 69 O     0.00036    0.00632    0.00193
 70 O    -0.00052   -0.00054    0.00035
 71 O    -0.00899    0.00218   -0.00021
 72 O     0.00881    0.00836    0.00146

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181275    1.491770   14.198678    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460386    3.713698   14.174384    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741565    1.485620   14.187203    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024963    3.711777   14.205945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340425    4.457930   16.279368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028534    2.222542   16.314769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753627    4.456679   16.366516    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450381    2.223783   16.305559    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742338    5.920633   14.222719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030221    8.160056   14.185679    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310995    5.934084   14.195611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591453    8.160824   14.185767    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609993    6.685116   16.285591    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313810    8.904077   16.287168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037021    6.679943   16.283043    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299708    1.488566   14.197137    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607147    3.708413   14.192139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181806    4.451911   16.285686    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583288    2.221942   16.272078    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175718    5.933590   14.199419    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456061    8.162605   14.181118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745607    8.894616   16.257835    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456509    6.696084   16.282503    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173418    8.910096   16.260917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302488    1.226054   20.062295    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099714    2.076440   19.091408    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847083    2.102437   20.883435    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919543    4.283270   19.803816    ( 0.0000,  0.0000,  0.0000)
  52 H      3.115924    3.288484   17.367398    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657806    3.571592   20.084726    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849631    4.736265   19.058035    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498110    1.298786   20.750268    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241025    3.439442   20.100066    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431162    5.898165   20.836046    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706184    6.622444   20.958530    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802254    8.684921   20.051333    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000935    8.759856   19.026781    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593598    7.831252   20.452436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971690    8.462727   18.986669    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683084    5.583579   20.364935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589750    7.164751   20.576236    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487218    2.108127   19.999504    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890336    4.238243   19.565487    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097505    8.677394   19.943527    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866985    2.181707   21.040266    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007674    6.773032   21.072182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821451    8.697457   19.995318    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113486    4.473826   19.973339    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126535    6.362981   20.828219    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:26  -6.61   +inf  -266.260707    2             
iter:   2  09:21:31  -6.83  -4.40  -266.260664    2             
iter:   3  09:22:37  -7.74  -4.47  -266.260646    2             

Converged after 3 iterations.

Dipole moment: (31.732873, 28.482081, -1.046331) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.397197
Potential:     +456.380884
External:        +0.000000
XC:            -124.873156
Entropy (-ST):   -0.541790
Local:          +10.899718
--------------------------
Free energy:   -266.531541
Extrapolated:  -266.260646

Fermi level: -3.18600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45727    0.23444
  0   295     -3.35001    0.20939
  0   296     -3.31916    0.19778
  0   297     -3.20887    0.13923

  1   294     -3.58160    0.24531
  1   295     -3.46778    0.23591
  1   296     -3.40972    0.22589
  1   297     -3.27498    0.17721



Forces in eV/Ang:
  0 Cu    0.00756    0.00559    0.04564
  1 Cu   -0.00030   -0.00734    0.05030
  2 Cu   -0.00798    0.00303    0.04020
  3 Cu   -0.00432   -0.00409    0.04510
  4 Cu    0.04085    0.00103   -0.05145
  5 Cu   -0.00676    0.00638   -0.08055
  6 Cu    0.00587    0.02603   -0.00946
  7 Cu    0.00633   -0.00272   -0.06234
  8 Cu   -0.00218   -0.00178   -0.00101
  9 Cu   -0.00236   -0.00164    0.00020
 10 Cu   -0.00179   -0.00241   -0.00234
 11 Cu   -0.00181   -0.00208    0.00016
 12 Cu   -0.00633   -0.00311    0.00131
 13 Cu   -0.01329   -0.00020    0.00577
 14 Cu   -0.00205   -0.00494    0.00053
 15 Cu   -0.00351   -0.00772   -0.00440
 16 Cu   -0.00015    0.01450    0.03369
 17 Cu   -0.00548    0.00351    0.04238
 18 Cu    0.00004    0.00591    0.05139
 19 Cu    0.01259    0.00168    0.03977
 20 Cu    0.00346   -0.01377   -0.04400
 21 Cu   -0.01195    0.00830   -0.00921
 22 Cu    0.00843    0.01372   -0.00388
 23 Cu   -0.00194   -0.00252    0.00189
 24 Cu   -0.00192   -0.00179    0.00070
 25 Cu   -0.00117   -0.00188    0.00041
 26 Cu   -0.00169   -0.00204   -0.00076
 27 Cu   -0.00405   -0.00251    0.00026
 28 Cu   -0.00460   -0.00295   -0.00087
 29 Cu   -0.00398   -0.00443    0.00112
 30 Cu    0.00205   -0.00738    0.04231
 31 Cu    0.00648   -0.00675    0.03261
 32 Cu    0.01766    0.01450    0.01836
 33 Cu   -0.01541   -0.01184   -0.08000
 34 Cu   -0.00340   -0.00139    0.00051
 35 Cu   -0.00239   -0.00194   -0.00125
 36 Cu   -0.01145    0.00138   -0.00891
 37 Cu   -0.00680   -0.00266   -0.00309
 38 Cu    0.00022    0.00715    0.05131
 39 Cu   -0.00678   -0.00547    0.04302
 40 Cu   -0.00016   -0.00963   -0.02678
 41 Cu    0.01345   -0.04058    0.00562
 42 Cu    0.02360    0.04938   -0.05393
 43 Cu   -0.00140   -0.00091   -0.00101
 44 Cu   -0.00162   -0.00103   -0.00026
 45 Cu   -0.00267   -0.00344   -0.00003
 46 Cu   -0.00240   -0.00314   -0.00055
 47 Cu   -0.00375   -0.00378   -0.00175
 48 H     0.00074   -0.00101   -0.00345
 49 H    -0.00315    0.00026    0.00027
 50 H     0.00017   -0.00276    0.00854
 51 H    -0.00323    0.01083    0.01973
 52 H     0.02687   -0.04541   -0.01272
 53 H    -0.00765   -0.00021    0.00039
 54 H    -0.00261    0.00005    0.00020
 55 H    -0.00007   -0.00109    0.00559
 56 H    -0.00277    0.01118    0.01275
 57 H     0.00221    0.00186   -0.00179
 58 H     0.00486    0.00616    0.00066
 59 H    -0.00094   -0.00034   -0.00026
 60 H    -0.00131   -0.00460   -0.00095
 61 H     0.00053   -0.00299    0.00156
 62 H     0.00046    0.00043    0.00030
 63 H     0.00233    0.00484    0.01175
 64 H     0.00791    0.00712    0.00017
 65 O    -0.00300   -0.00105   -0.00190
 66 O     0.00405    0.01221    0.02069
 67 O     0.00129   -0.00055   -0.00983
 68 O     0.00525    0.00088    0.00820
 69 O     0.00158    0.00843    0.00058
 70 O    -0.00075   -0.00105    0.00047
 71 O    -0.00950    0.00253    0.00037
 72 O     0.00944    0.00777    0.00195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181218    1.491747   14.198672    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460317    3.713677   14.174415    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741518    1.485577   14.187134    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024918    3.711743   14.205920    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340303    4.457884   16.279404    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028231    2.222582   16.314944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753535    4.456584   16.366534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450265    2.223644   16.305494    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742282    5.920581   14.222758    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030176    8.160024   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310962    5.934054   14.195614    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591410    8.160789   14.185755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609913    6.685074   16.285611    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313723    8.904032   16.287146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036913    6.679859   16.283059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299630    1.488548   14.197155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607086    3.708374   14.192120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181531    4.451966   16.285500    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583170    2.221909   16.272020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175684    5.933574   14.199403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456014    8.162584   14.181108    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745526    8.894540   16.257838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456429    6.696002   16.282499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173311    8.910032   16.260895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302501    1.226044   20.062228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099707    2.076465   19.091398    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847070    2.102386   20.883592    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919473    4.283390   19.804098    ( 0.0000,  0.0000,  0.0000)
  52 H      3.116963    3.287575   17.367238    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657698    3.571579   20.084725    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849643    4.736267   19.058045    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498108    1.298747   20.750389    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240979    3.439571   20.100258    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431200    5.898166   20.836007    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706270    6.622520   20.958533    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802236    8.684917   20.051332    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000906    8.759763   19.026758    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593612    7.831212   20.452460    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971699    8.462756   18.986700    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683103    5.583665   20.365119    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589856    7.164880   20.576209    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487141    2.108098   19.999480    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890347    4.238369   19.565756    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097534    8.677378   19.943427    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867046    2.181719   21.040386    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007718    6.773104   21.072207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821438    8.697450   19.995315    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113362    4.473842   19.973348    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126645    6.363113   20.828247    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:28  -6.10   +inf  -266.260841    2             
iter:   2  09:27:34  -7.37  -4.57  -266.260783    2             
iter:   3  09:28:39  -6.86  -4.76  -266.260760    2             
iter:   4  09:29:45  -7.81  -5.01  -266.260757    2             

Converged after 4 iterations.

Dipole moment: (31.736972, 28.489188, -1.045961) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.392486
Potential:     +456.377240
External:        +0.000000
XC:            -124.874280
Entropy (-ST):   -0.541788
Local:          +10.899662
--------------------------
Free energy:   -266.531651
Extrapolated:  -266.260757

Fermi level: -3.18597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45725    0.23444
  0   295     -3.34999    0.20939
  0   296     -3.31912    0.19777
  0   297     -3.20885    0.13924

  1   294     -3.58161    0.24531
  1   295     -3.46778    0.23591
  1   296     -3.40968    0.22588
  1   297     -3.27496    0.17722



Forces in eV/Ang:
  0 Cu    0.00789    0.00568    0.04509
  1 Cu   -0.00035   -0.00758    0.04986
  2 Cu   -0.00790    0.00321    0.03953
  3 Cu   -0.00396   -0.00431    0.04457
  4 Cu    0.04109    0.00124   -0.05199
  5 Cu   -0.00650    0.00636   -0.08164
  6 Cu    0.00535    0.02584   -0.01000
  7 Cu    0.00644   -0.00278   -0.06320
  8 Cu   -0.00247   -0.00150   -0.00093
  9 Cu   -0.00234   -0.00135   -0.00023
 10 Cu   -0.00141   -0.00247   -0.00372
 11 Cu   -0.00160   -0.00193   -0.00132
 12 Cu   -0.00461   -0.00329    0.00034
 13 Cu   -0.01087   -0.00104    0.00398
 14 Cu   -0.00559   -0.00358    0.00026
 15 Cu   -0.00743   -0.00591   -0.00443
 16 Cu   -0.00061    0.01434    0.03325
 17 Cu   -0.00587    0.00379    0.04196
 18 Cu    0.00041    0.00576    0.05112
 19 Cu    0.01251    0.00189    0.03950
 20 Cu    0.00281   -0.01378   -0.04465
 21 Cu   -0.01224    0.00840   -0.00962
 22 Cu    0.00794    0.01375   -0.00447
 23 Cu   -0.00176   -0.00274    0.00092
 24 Cu   -0.00169   -0.00189   -0.00033
 25 Cu   -0.00176   -0.00180   -0.00046
 26 Cu   -0.00211   -0.00180   -0.00105
 27 Cu   -0.00346   -0.00205    0.00065
 28 Cu   -0.00349   -0.00245   -0.00141
 29 Cu   -0.00395   -0.00419    0.00013
 30 Cu    0.00165   -0.00725    0.04176
 31 Cu    0.00617   -0.00701    0.03196
 32 Cu    0.01717    0.01457    0.01769
 33 Cu   -0.01527   -0.01196   -0.08081
 34 Cu   -0.00358   -0.00129    0.00040
 35 Cu   -0.00260   -0.00231   -0.00161
 36 Cu   -0.00994    0.00021   -0.00693
 37 Cu   -0.00570   -0.00262   -0.00243
 38 Cu    0.00031    0.00697    0.05089
 39 Cu   -0.00632   -0.00519    0.04261
 40 Cu   -0.00001   -0.00952   -0.02757
 41 Cu    0.01385   -0.04078    0.00513
 42 Cu    0.02432    0.04931   -0.05441
 43 Cu   -0.00108   -0.00091   -0.00156
 44 Cu   -0.00149   -0.00123   -0.00093
 45 Cu   -0.00293   -0.00474   -0.00118
 46 Cu   -0.00313   -0.00425    0.00001
 47 Cu   -0.00470   -0.00339   -0.00113
 48 H     0.00072   -0.00098   -0.00353
 49 H    -0.00393    0.00010   -0.00162
 50 H     0.00328   -0.00301    0.00792
 51 H    -0.00091    0.01071    0.01890
 52 H     0.02795   -0.04542   -0.01220
 53 H    -0.00731    0.00048    0.00008
 54 H    -0.00293    0.00024   -0.00136
 55 H     0.00081    0.00119    0.00619
 56 H    -0.00193    0.00941    0.01391
 57 H     0.00150    0.00374   -0.00140
 58 H     0.00297    0.00616    0.00048
 59 H    -0.00184   -0.00033   -0.00030
 60 H    -0.00139   -0.00455   -0.00067
 61 H     0.00156   -0.00117    0.00018
 62 H    -0.00008   -0.00060   -0.00401
 63 H     0.00232    0.00490    0.01164
 64 H     0.00797    0.00692    0.00032
 65 O    -0.00151   -0.00136   -0.00005
 66 O    -0.00117    0.01253    0.02015
 67 O     0.00213    0.00145   -0.00111
 68 O     0.00062   -0.00232    0.00628
 69 O     0.00360    0.00432    0.00094
 70 O     0.00006   -0.00043   -0.00004
 71 O    -0.00776    0.00178    0.00253
 72 O     0.00845    0.00842    0.00129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181147    1.491719   14.198662    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460234    3.713649   14.174447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741463    1.485524   14.187049    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024865    3.711701   14.205889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340155    4.457826   16.279444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027868    2.222628   16.315153    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753412    4.456474   16.366552    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450114    2.223482   16.305414    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742216    5.920518   14.222801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030120    8.159984   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310919    5.934016   14.195614    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591355    8.160748   14.185737    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609812    6.685026   16.285634    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313616    8.903981   16.287118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036782    6.679758   16.283077    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299532    1.488526   14.197178    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607008    3.708325   14.192092    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181201    4.452027   16.285278    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583023    2.221867   16.271951    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175643    5.933557   14.199378    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455959    8.162558   14.181095    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745428    8.894445   16.257837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456332    6.695901   16.282496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173180    8.909955   16.260869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302514    1.226033   20.062145    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099690    2.076494   19.091374    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847073    2.102322   20.883784    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919400    4.283540   19.804449    ( 0.0000,  0.0000,  0.0000)
  52 H      3.118257    3.286440   17.367043    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657562    3.571568   20.084721    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849652    4.736271   19.058047    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498112    1.298712   20.750543    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240927    3.439727   20.100504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431242    5.898179   20.835961    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706366    6.622617   20.958538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802210    8.684911   20.051329    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000871    8.759648   19.026731    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593634    7.831169   20.452482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971707    8.462784   18.986712    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683126    5.583771   20.365349    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589993    7.165037   20.576177    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487056    2.108065   19.999455    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890355    4.238533   19.566101    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097573    8.677369   19.943322    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867110    2.181718   21.040536    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007775    6.773190   21.072235    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821426    8.697441   19.995312    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113213    4.473863   19.973368    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126781    6.363278   20.828280    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:32  -5.77   +inf  -266.261879    2             
iter:   2  09:33:37  -5.53  -3.77  -266.261452    2             
iter:   3  09:34:42  -6.47  -3.85  -266.260903    2             
iter:   4  09:35:48  -7.29  -4.85  -266.260897    2             
iter:   5  09:36:53  -8.00  -5.04  -266.260897    2             

Converged after 5 iterations.

Dipole moment: (31.741354, 28.498038, -1.046106) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.387386
Potential:     +456.373970
External:        +0.000000
XC:            -124.875845
Entropy (-ST):   -0.541781
Local:          +10.899254
--------------------------
Free energy:   -266.531788
Extrapolated:  -266.260897

Fermi level: -3.18601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45728    0.23444
  0   295     -3.35004    0.20939
  0   296     -3.31914    0.19776
  0   297     -3.20891    0.13925

  1   294     -3.58164    0.24531
  1   295     -3.46784    0.23591
  1   296     -3.40971    0.22588
  1   297     -3.27503    0.17723



Forces in eV/Ang:
  0 Cu    0.00770    0.00556    0.04526
  1 Cu   -0.00030   -0.00739    0.04998
  2 Cu   -0.00791    0.00304    0.03979
  3 Cu   -0.00416   -0.00414    0.04475
  4 Cu    0.04079    0.00129   -0.05188
  5 Cu   -0.00684    0.00626   -0.08143
  6 Cu    0.00559    0.02578   -0.01003
  7 Cu    0.00655   -0.00291   -0.06304
  8 Cu   -0.00239   -0.00177   -0.00121
  9 Cu   -0.00228   -0.00149   -0.00028
 10 Cu   -0.00145   -0.00262   -0.00301
 11 Cu   -0.00164   -0.00202   -0.00081
 12 Cu   -0.00539   -0.00322    0.00024
 13 Cu   -0.01083   -0.00136    0.00388
 14 Cu   -0.00560   -0.00341    0.00042
 15 Cu   -0.00727   -0.00602   -0.00487
 16 Cu   -0.00040    0.01447    0.03339
 17 Cu   -0.00567    0.00358    0.04215
 18 Cu    0.00022    0.00591    0.05114
 19 Cu    0.01256    0.00170    0.03955
 20 Cu    0.00304   -0.01385   -0.04447
 21 Cu   -0.01219    0.00848   -0.00962
 22 Cu    0.00811    0.01379   -0.00447
 23 Cu   -0.00173   -0.00252    0.00095
 24 Cu   -0.00177   -0.00182    0.00000
 25 Cu   -0.00164   -0.00168   -0.00022
 26 Cu   -0.00205   -0.00178   -0.00113
 27 Cu   -0.00400   -0.00190    0.00007
 28 Cu   -0.00437   -0.00234   -0.00154
 29 Cu   -0.00389   -0.00399    0.00027
 30 Cu    0.00186   -0.00738    0.04194
 31 Cu    0.00633   -0.00680    0.03219
 32 Cu    0.01727    0.01451    0.01807
 33 Cu   -0.01535   -0.01190   -0.08072
 34 Cu   -0.00376   -0.00144    0.00065
 35 Cu   -0.00271   -0.00218   -0.00195
 36 Cu   -0.00937   -0.00002   -0.00713
 37 Cu   -0.00629   -0.00262   -0.00268
 38 Cu    0.00028    0.00712    0.05102
 39 Cu   -0.00658   -0.00538    0.04272
 40 Cu   -0.00014   -0.00957   -0.02749
 41 Cu    0.01363   -0.04086    0.00533
 42 Cu    0.02401    0.04931   -0.05442
 43 Cu   -0.00129   -0.00066   -0.00193
 44 Cu   -0.00150   -0.00113   -0.00078
 45 Cu   -0.00269   -0.00447   -0.00120
 46 Cu   -0.00277   -0.00391   -0.00034
 47 Cu   -0.00423   -0.00352   -0.00187
 48 H     0.00002    0.00007   -0.00345
 49 H    -0.00464    0.00003   -0.00265
 50 H     0.00534   -0.00314    0.00742
 51 H     0.00272    0.01057    0.01790
 52 H     0.03001   -0.04583   -0.01170
 53 H    -0.00732    0.00077    0.00003
 54 H    -0.00342    0.00046   -0.00274
 55 H     0.00171    0.00346    0.00679
 56 H    -0.00122    0.00830    0.01474
 57 H     0.00025    0.00654   -0.00059
 58 H     0.00165    0.00620    0.00045
 59 H    -0.00104   -0.00035   -0.00036
 60 H    -0.00138   -0.00448    0.00014
 61 H     0.00118   -0.00159    0.00022
 62 H    -0.00087   -0.00211   -0.00973
 63 H     0.00248    0.00498    0.01164
 64 H     0.00819    0.00653    0.00058
 65 O     0.00102   -0.00228    0.00213
 66 O    -0.00635    0.01414    0.01817
 67 O     0.00202    0.00200    0.00541
 68 O    -0.00431   -0.00512    0.00557
 69 O     0.00791    0.00244   -0.00040
 70 O    -0.00022   -0.00028   -0.00053
 71 O    -0.00740    0.00058    0.00444
 72 O     0.00821    0.00863    0.00138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181063    1.491684   14.198646    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460137    3.713615   14.174481    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741398    1.485459   14.186950    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024802    3.711649   14.205851    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339973    4.457753   16.279487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027438    2.222675   16.315398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753255    4.456347   16.366571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449923    2.223292   16.305315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742139    5.920442   14.222849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030053    8.159937   14.185688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310865    5.933970   14.195615    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591288    8.160699   14.185715    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609686    6.684973   16.285659    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313481    8.903923   16.287083    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036628    6.679641   16.283096    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299410    1.488500   14.197210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606911    3.708265   14.192052    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180813    4.452093   16.285012    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582841    2.221815   16.271868    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175594    5.933539   14.199341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455895    8.162528   14.181077    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745313    8.894329   16.257831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456217    6.695779   16.282491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173024    8.909862   16.260835    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302526    1.226024   20.062045    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099656    2.076529   19.091330    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847107    2.102243   20.884014    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919347    4.283727   19.804876    ( 0.0000,  0.0000,  0.0000)
  52 H      3.119842    3.285048   17.366807    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657396    3.571561   20.084715    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849654    4.736278   19.058032    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498127    1.298695   20.750737    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240871    3.439908   20.100819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431284    5.898223   20.835913    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706468    6.622739   20.958545    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802179    8.684903   20.051326    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000827    8.759509   19.026704    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593664    7.831120   20.452502    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971709    8.462803   18.986668    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683157    5.583900   20.365630    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590165    7.165224   20.576142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486977    2.108022   19.999441    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890330    4.238748   19.566521    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097623    8.677372   19.943250    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867148    2.181688   21.040718    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007871    6.773281   21.072259    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821413    8.697430   19.995305    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113038    4.473884   19.973410    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126946    6.363482   20.828319    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:40  -5.83   +inf  -266.261649    2             
iter:   2  09:40:45  -5.78  -3.89  -266.261375    2             
iter:   3  09:41:51  -6.70  -3.97  -266.261079    2             
iter:   4  09:42:56  -7.13  -4.83  -266.261072    2             
iter:   5  09:44:01  -7.94  -5.03  -266.261072    2             

Converged after 5 iterations.

Dipole moment: (31.745473, 28.508610, -1.046199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.390737
Potential:     +456.377566
External:        +0.000000
XC:            -124.875722
Entropy (-ST):   -0.541774
Local:          +10.898709
--------------------------
Free energy:   -266.531959
Extrapolated:  -266.261072

Fermi level: -3.18608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45735    0.23444
  0   295     -3.35012    0.20940
  0   296     -3.31919    0.19775
  0   297     -3.20898    0.13925

  1   294     -3.58171    0.24531
  1   295     -3.46793    0.23592
  1   296     -3.40977    0.22588
  1   297     -3.27513    0.17725



Forces in eV/Ang:
  0 Cu    0.00770    0.00554    0.04535
  1 Cu   -0.00029   -0.00751    0.05009
  2 Cu   -0.00790    0.00301    0.03981
  3 Cu   -0.00412   -0.00429    0.04482
  4 Cu    0.04076    0.00133   -0.05179
  5 Cu   -0.00692    0.00608   -0.08165
  6 Cu    0.00543    0.02555   -0.01007
  7 Cu    0.00665   -0.00314   -0.06312
  8 Cu   -0.00246   -0.00183   -0.00117
  9 Cu   -0.00213   -0.00132   -0.00035
 10 Cu   -0.00121   -0.00277   -0.00313
 11 Cu   -0.00153   -0.00189   -0.00098
 12 Cu   -0.00494   -0.00309    0.00005
 13 Cu   -0.00989   -0.00160    0.00349
 14 Cu   -0.00666   -0.00251    0.00026
 15 Cu   -0.00834   -0.00516   -0.00469
 16 Cu   -0.00045    0.01449    0.03349
 17 Cu   -0.00571    0.00373    0.04228
 18 Cu    0.00027    0.00594    0.05128
 19 Cu    0.01258    0.00183    0.03973
 20 Cu    0.00283   -0.01380   -0.04441
 21 Cu   -0.01232    0.00864   -0.00948
 22 Cu    0.00795    0.01391   -0.00448
 23 Cu   -0.00153   -0.00237    0.00066
 24 Cu   -0.00169   -0.00190   -0.00013
 25 Cu   -0.00187   -0.00148   -0.00023
 26 Cu   -0.00224   -0.00165   -0.00109
 27 Cu   -0.00397   -0.00161    0.00021
 28 Cu   -0.00416   -0.00215   -0.00153
 29 Cu   -0.00375   -0.00372    0.00011
 30 Cu    0.00184   -0.00740    0.04200
 31 Cu    0.00629   -0.00695    0.03219
 32 Cu    0.01704    0.01441    0.01815
 33 Cu   -0.01534   -0.01200   -0.08084
 34 Cu   -0.00389   -0.00156    0.00078
 35 Cu   -0.00285   -0.00217   -0.00199
 36 Cu   -0.00869   -0.00031   -0.00638
 37 Cu   -0.00606   -0.00256   -0.00219
 38 Cu    0.00029    0.00713    0.05107
 39 Cu   -0.00654   -0.00523    0.04280
 40 Cu   -0.00014   -0.00947   -0.02762
 41 Cu    0.01370   -0.04093    0.00548
 42 Cu    0.02420    0.04936   -0.05436
 43 Cu   -0.00119   -0.00044   -0.00201
 44 Cu   -0.00133   -0.00121   -0.00082
 45 Cu   -0.00263   -0.00496   -0.00152
 46 Cu   -0.00285   -0.00418   -0.00008
 47 Cu   -0.00442   -0.00348   -0.00159
 48 H    -0.00006    0.00022   -0.00333
 49 H    -0.00467   -0.00005   -0.00237
 50 H     0.00569   -0.00333    0.00733
 51 H     0.00397    0.01072    0.01776
 52 H     0.03280   -0.04671   -0.01122
 53 H    -0.00725    0.00124   -0.00002
 54 H    -0.00343    0.00027   -0.00267
 55 H     0.00165    0.00349    0.00683
 56 H    -0.00093    0.00773    0.01554
 57 H     0.00001    0.00765   -0.00035
 58 H     0.00082    0.00635    0.00039
 59 H    -0.00077   -0.00037   -0.00039
 60 H    -0.00138   -0.00452    0.00046
 61 H     0.00146   -0.00112   -0.00013
 62 H    -0.00097   -0.00246   -0.01072
 63 H     0.00253    0.00504    0.01169
 64 H     0.00816    0.00678    0.00063
 65 O     0.00203   -0.00265    0.00275
 66 O    -0.00986    0.01564    0.01792
 67 O     0.00216    0.00269    0.01005
 68 O    -0.00682   -0.00697    0.00522
 69 O     0.01043    0.00031   -0.00098
 70 O    -0.00031   -0.00046   -0.00117
 71 O    -0.00721    0.00006    0.00503
 72 O     0.00838    0.00833    0.00123

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180961    1.491639   14.198625    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460023    3.713572   14.174517    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741325    1.485378   14.186833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024728    3.711585   14.205807    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339755    4.457665   16.279532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026936    2.222723   16.315683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753050    4.456207   16.366590    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449677    2.223076   16.305193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742051    5.920352   14.222901    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029974    8.159880   14.185691    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310797    5.933917   14.195615    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591205    8.160643   14.185686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609530    6.684914   16.285685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313316    8.903858   16.287039    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036446    6.679503   16.283116    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299259    1.488466   14.197250    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606792    3.708193   14.191999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180361    4.452162   16.284700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582619    2.221750   16.271773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175534    5.933520   14.199289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455820    8.162493   14.181055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745178    8.894185   16.257818    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456080    6.695631   16.282485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172837    8.909751   16.260793    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302535    1.226020   20.061925    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099601    2.076568   19.091264    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847178    2.102144   20.884288    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919323    4.283960   19.805391    ( 0.0000,  0.0000,  0.0000)
  52 H      3.121781    3.283345   17.366526    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657192    3.571562   20.084706    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849647    4.736287   19.057998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498154    1.298699   20.750979    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240812    3.440117   20.101221    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431323    5.898311   20.835861    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706571    6.622892   20.958552    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802144    8.684893   20.051320    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000775    8.759339   19.026680    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593705    7.831068   20.452519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971705    8.462809   18.986553    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683197    5.584058   20.365975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590381    7.165449   20.576106    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486912    2.107965   19.999443    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890242    4.239037   19.567031    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097687    8.677393   19.943246    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867141    2.181610   21.040934    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008031    6.773366   21.072274    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821400    8.697416   19.995291    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112833    4.473901   19.973483    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127150    6.363732   20.828366    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:46  -5.74   +inf  -266.261912    2             
iter:   2  09:46:51  -5.74  -3.87  -266.261622    2             
iter:   3  09:47:57  -6.67  -3.95  -266.261300    2             
iter:   4  09:49:02  -6.79  -4.75  -266.261295    2             
iter:   5  09:50:08  -7.94  -4.93  -266.261292    2             

Converged after 5 iterations.

Dipole moment: (31.747861, 28.521595, -1.046387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.401305
Potential:     +456.387109
External:        +0.000000
XC:            -124.874339
Entropy (-ST):   -0.541767
Local:          +10.898125
--------------------------
Free energy:   -266.532176
Extrapolated:  -266.261292

Fermi level: -3.18626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45755    0.23445
  0   295     -3.35031    0.20940
  0   296     -3.31933    0.19774
  0   297     -3.20918    0.13926

  1   294     -3.58189    0.24531
  1   295     -3.46816    0.23592
  1   296     -3.40994    0.22588
  1   297     -3.27535    0.17727



Forces in eV/Ang:
  0 Cu    0.00761    0.00554    0.04527
  1 Cu   -0.00026   -0.00748    0.05003
  2 Cu   -0.00788    0.00298    0.03970
  3 Cu   -0.00418   -0.00429    0.04473
  4 Cu    0.04061    0.00143   -0.05181
  5 Cu   -0.00712    0.00601   -0.08199
  6 Cu    0.00538    0.02532   -0.01027
  7 Cu    0.00682   -0.00327   -0.06327
  8 Cu   -0.00256   -0.00183   -0.00106
  9 Cu   -0.00204   -0.00121   -0.00026
 10 Cu   -0.00105   -0.00284   -0.00296
 11 Cu   -0.00147   -0.00182   -0.00092
 12 Cu   -0.00467   -0.00301    0.00013
 13 Cu   -0.00909   -0.00183    0.00336
 14 Cu   -0.00773   -0.00171    0.00049
 15 Cu   -0.00951   -0.00447   -0.00446
 16 Cu   -0.00043    0.01447    0.03343
 17 Cu   -0.00565    0.00373    0.04224
 18 Cu    0.00020    0.00596    0.05124
 19 Cu    0.01260    0.00180    0.03969
 20 Cu    0.00271   -0.01379   -0.04448
 21 Cu   -0.01243    0.00870   -0.00953
 22 Cu    0.00788    0.01392   -0.00472
 23 Cu   -0.00139   -0.00227    0.00054
 24 Cu   -0.00160   -0.00187   -0.00010
 25 Cu   -0.00201   -0.00136   -0.00009
 26 Cu   -0.00238   -0.00144   -0.00096
 27 Cu   -0.00400   -0.00135    0.00057
 28 Cu   -0.00413   -0.00188   -0.00120
 29 Cu   -0.00360   -0.00348    0.00034
 30 Cu    0.00193   -0.00739    0.04191
 31 Cu    0.00634   -0.00695    0.03206
 32 Cu    0.01685    0.01442    0.01818
 33 Cu   -0.01536   -0.01208   -0.08113
 34 Cu   -0.00396   -0.00163    0.00102
 35 Cu   -0.00293   -0.00218   -0.00197
 36 Cu   -0.00792   -0.00066   -0.00535
 37 Cu   -0.00588   -0.00243   -0.00142
 38 Cu    0.00030    0.00711    0.05094
 39 Cu   -0.00664   -0.00523    0.04271
 40 Cu   -0.00019   -0.00940   -0.02794
 41 Cu    0.01369   -0.04104    0.00549
 42 Cu    0.02429    0.04928   -0.05456
 43 Cu   -0.00118   -0.00035   -0.00199
 44 Cu   -0.00121   -0.00121   -0.00069
 45 Cu   -0.00257   -0.00521   -0.00143
 46 Cu   -0.00290   -0.00436    0.00044
 47 Cu   -0.00447   -0.00339   -0.00104
 48 H     0.00029   -0.00029   -0.00298
 49 H    -0.00390   -0.00007   -0.00012
 50 H     0.00279   -0.00333    0.00767
 51 H     0.00194    0.01104    0.01840
 52 H     0.03615   -0.04760   -0.01063
 53 H    -0.00724    0.00142    0.00006
 54 H    -0.00293   -0.00042   -0.00091
 55 H     0.00034    0.00069    0.00588
 56 H    -0.00144    0.00851    0.01542
 57 H     0.00098    0.00642   -0.00071
 58 H     0.00161    0.00656    0.00051
 59 H    -0.00024   -0.00041   -0.00037
 60 H    -0.00126   -0.00451    0.00029
 61 H     0.00161   -0.00115    0.00007
 62 H    -0.00028   -0.00150   -0.00586
 63 H     0.00258    0.00515    0.01172
 64 H     0.00797    0.00724    0.00063
 65 O     0.00159   -0.00248    0.00133
 66 O    -0.00997    0.01546    0.01707
 67 O     0.00148    0.00223    0.00875
 68 O    -0.00537   -0.00585    0.00489
 69 O     0.01057    0.00016   -0.00128
 70 O    -0.00085   -0.00074   -0.00156
 71 O    -0.00766   -0.00007    0.00358
 72 O     0.00912    0.00776    0.00135

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180836    1.491581   14.198596    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459889    3.713521   14.174555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741240    1.485275   14.186693    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024639    3.711507   14.205753    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339489    4.457554   16.279580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026342    2.222768   16.316019    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752770    4.456056   16.366612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449346    2.222827   16.305041    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741948    5.920244   14.222958    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029877    8.159809   14.185695    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310708    5.933854   14.195615    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591099    8.160577   14.185649    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609334    6.684849   16.285718    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313108    8.903784   16.286986    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036228    6.679341   16.283139    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299068    1.488421   14.197305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606641    3.708103   14.191928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179829    4.452231   16.284336    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582345    2.221669   16.271667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175462    5.933501   14.199218    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455732    8.162449   14.181028    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745016    8.893998   16.257794    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455914    6.695445   16.282483    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172607    8.909613   16.260745    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302544    1.226016   20.061781    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099524    2.076612   19.091189    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847274    2.102017   20.884625    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919321    4.284262   19.806039    ( 0.0000,  0.0000,  0.0000)
  52 H      3.124220    3.281208   17.366182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656935    3.571575   20.084693    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849632    4.736293   19.057955    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498185    1.298707   20.751277    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240746    3.440375   20.101742    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431368    5.898449   20.835804    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706682    6.623091   20.958563    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802109    8.684879   20.051312    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000711    8.759129   19.026658    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593760    7.831009   20.452532    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971697    8.462805   18.986384    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683251    5.584257   20.366409    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590657    7.165731   20.576067    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486861    2.107888   19.999456    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890067    4.239431   19.567660    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097763    8.677436   19.943325    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867084    2.181478   21.041194    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008281    6.773440   21.072274    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821379    8.697394   19.995261    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112579    4.473912   19.973584    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127414    6.364040   20.828423    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:03  -5.57   +inf  -266.262256    2             
iter:   2  09:56:09  -5.74  -3.87  -266.261924    2             
iter:   3  09:57:14  -6.65  -3.94  -266.261593    2             
iter:   4  09:58:19  -6.44  -4.63  -266.261574    2             
iter:   5  09:59:25  -7.72  -4.83  -266.261573    2             

Converged after 5 iterations.

Dipole moment: (31.747722, 28.537814, -1.046659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.411342
Potential:     +456.395724
External:        +0.000000
XC:            -124.872989
Entropy (-ST):   -0.541754
Local:          +10.897911
--------------------------
Free energy:   -266.532450
Extrapolated:  -266.261573

Fermi level: -3.18645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45774    0.23445
  0   295     -3.35051    0.20940
  0   296     -3.31948    0.19772
  0   297     -3.20940    0.13928

  1   294     -3.58207    0.24531
  1   295     -3.46840    0.23593
  1   296     -3.41011    0.22587
  1   297     -3.27560    0.17730



Forces in eV/Ang:
  0 Cu    0.00763    0.00563    0.04544
  1 Cu   -0.00026   -0.00754    0.05023
  2 Cu   -0.00784    0.00305    0.03983
  3 Cu   -0.00411   -0.00437    0.04491
  4 Cu    0.04055    0.00144   -0.05173
  5 Cu   -0.00724    0.00594   -0.08224
  6 Cu    0.00518    0.02498   -0.01039
  7 Cu    0.00697   -0.00339   -0.06344
  8 Cu   -0.00259   -0.00177   -0.00103
  9 Cu   -0.00195   -0.00105   -0.00026
 10 Cu   -0.00095   -0.00283   -0.00301
 11 Cu   -0.00141   -0.00168   -0.00104
 12 Cu   -0.00424   -0.00285   -0.00011
 13 Cu   -0.00859   -0.00173    0.00310
 14 Cu   -0.00857   -0.00107    0.00038
 15 Cu   -0.01030   -0.00365   -0.00436
 16 Cu   -0.00053    0.01437    0.03365
 17 Cu   -0.00572    0.00383    0.04249
 18 Cu    0.00028    0.00589    0.05146
 19 Cu    0.01261    0.00185    0.03991
 20 Cu    0.00246   -0.01374   -0.04445
 21 Cu   -0.01257    0.00871   -0.00942
 22 Cu    0.00769    0.01392   -0.00472
 23 Cu   -0.00127   -0.00220    0.00031
 24 Cu   -0.00153   -0.00184   -0.00028
 25 Cu   -0.00207   -0.00130   -0.00005
 26 Cu   -0.00244   -0.00124   -0.00091
 27 Cu   -0.00388   -0.00119    0.00063
 28 Cu   -0.00392   -0.00166   -0.00113
 29 Cu   -0.00340   -0.00334    0.00025
 30 Cu    0.00186   -0.00730    0.04204
 31 Cu    0.00628   -0.00704    0.03215
 32 Cu    0.01655    0.01446    0.01837
 33 Cu   -0.01536   -0.01220   -0.08122
 34 Cu   -0.00396   -0.00161    0.00103
 35 Cu   -0.00292   -0.00211   -0.00192
 36 Cu   -0.00741   -0.00083   -0.00478
 37 Cu   -0.00557   -0.00217   -0.00095
 38 Cu    0.00032    0.00703    0.05109
 39 Cu   -0.00657   -0.00511    0.04285
 40 Cu   -0.00022   -0.00925   -0.02807
 41 Cu    0.01375   -0.04111    0.00562
 42 Cu    0.02448    0.04917   -0.05452
 43 Cu   -0.00115   -0.00032   -0.00191
 44 Cu   -0.00113   -0.00118   -0.00070
 45 Cu   -0.00263   -0.00540   -0.00165
 46 Cu   -0.00304   -0.00456    0.00062
 47 Cu   -0.00450   -0.00330   -0.00074
 48 H     0.00113   -0.00164   -0.00249
 49 H    -0.00260   -0.00006    0.00351
 50 H    -0.00285   -0.00320    0.00851
 51 H    -0.00405    0.01167    0.02028
 52 H     0.04059   -0.04892   -0.01009
 53 H    -0.00746    0.00119    0.00026
 54 H    -0.00211   -0.00140    0.00201
 55 H    -0.00207   -0.00481    0.00407
 56 H    -0.00298    0.01120    0.01426
 57 H     0.00350    0.00214   -0.00193
 58 H     0.00440    0.00691    0.00086
 59 H     0.00001   -0.00049   -0.00029
 60 H    -0.00101   -0.00453   -0.00068
 61 H     0.00181   -0.00150    0.00073
 62 H     0.00128    0.00090    0.00492
 63 H     0.00258    0.00518    0.01175
 64 H     0.00785    0.00780    0.00062
 65 O    -0.00075   -0.00137   -0.00220
 66 O    -0.00438    0.01354    0.01752
 67 O     0.00023    0.00077    0.00005
 68 O     0.00097   -0.00168    0.00535
 69 O     0.00670    0.00324   -0.00091
 70 O    -0.00141   -0.00140   -0.00127
 71 O    -0.00874    0.00075    0.00017
 72 O     0.01044    0.00696    0.00170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180683    1.491507   14.198558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459733    3.713460   14.174595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741145    1.485145   14.186526    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024535    3.711413   14.205688    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339175    4.457420   16.279630    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025652    2.222808   16.316407    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752397    4.455898   16.366636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448911    2.222550   16.304855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741830    5.920115   14.223017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029762    8.159723   14.185697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310596    5.933780   14.195616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590966    8.160502   14.185605    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609094    6.684779   16.285758    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312857    8.903702   16.286922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035971    6.679152   16.283165    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298833    1.488364   14.197375    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606455    3.707994   14.191837    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179215    4.452299   16.283918    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582013    2.221572   16.271553    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175376    5.933483   14.199124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455631    8.162396   14.180994    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744825    8.893762   16.257756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455713    6.695215   16.282487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172328    8.909448   16.260691    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302561    1.226000   20.061613    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099434    2.076663   19.091143    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847340    2.101860   20.885044    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919282    4.284652   19.806859    ( 0.0000,  0.0000,  0.0000)
  52 H      3.127240    3.278569   17.365770    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656616    3.571600   20.084680    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849611    4.736284   19.057931    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498198    1.298664   20.751618    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240653    3.440720   20.102390    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431446    5.898599   20.835726    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706834    6.623348   20.958581    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802075    8.684860   20.051301    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000636    8.758873   19.026628    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593835    7.830939   20.452548    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971702    8.462813   18.986267    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683323    5.584503   20.366946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591000    7.166085   20.576026    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486802    2.107802   19.999446    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889852    4.239926   19.568433    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097841    8.677487   19.943407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867036    2.181327   21.041509    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008592    6.773537   21.072263    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821345    8.697357   19.995219    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112257    4.473926   19.973684    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127763    6.364407   20.828496    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:11  -5.40   +inf  -266.262733    2             
iter:   2  10:03:17  -5.69  -3.85  -266.262335    2             
iter:   3  10:04:22  -6.59  -3.91  -266.261961    2             
iter:   4  10:05:28  -6.10  -4.57  -266.261936    2             
iter:   5  10:06:33  -7.69  -4.77  -266.261918    2             

Converged after 5 iterations.

Dipole moment: (31.747144, 28.557479, -1.046932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.410572
Potential:     +456.395169
External:        +0.000000
XC:            -124.874261
Entropy (-ST):   -0.541744
Local:          +10.898618
--------------------------
Free energy:   -266.532790
Extrapolated:  -266.261918

Fermi level: -3.18678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45813    0.23446
  0   295     -3.35086    0.20941
  0   296     -3.31972    0.19769
  0   297     -3.20976    0.13930

  1   294     -3.58239    0.24531
  1   295     -3.46880    0.23594
  1   296     -3.41043    0.22587
  1   297     -3.27599    0.17733



Forces in eV/Ang:
  0 Cu    0.00773    0.00570    0.04505
  1 Cu   -0.00027   -0.00761    0.04987
  2 Cu   -0.00777    0.00308    0.03944
  3 Cu   -0.00394   -0.00446    0.04456
  4 Cu    0.04048    0.00147   -0.05196
  5 Cu   -0.00736    0.00584   -0.08277
  6 Cu    0.00496    0.02466   -0.01083
  7 Cu    0.00709   -0.00355   -0.06405
  8 Cu   -0.00251   -0.00175   -0.00068
  9 Cu   -0.00187   -0.00092   -0.00001
 10 Cu   -0.00101   -0.00272   -0.00245
 11 Cu   -0.00133   -0.00153   -0.00068
 12 Cu   -0.00413   -0.00257   -0.00005
 13 Cu   -0.00874   -0.00129    0.00350
 14 Cu   -0.00884   -0.00069    0.00051
 15 Cu   -0.01035   -0.00314   -0.00400
 16 Cu   -0.00069    0.01431    0.03334
 17 Cu   -0.00588    0.00393    0.04223
 18 Cu    0.00045    0.00583    0.05110
 19 Cu    0.01263    0.00191    0.03951
 20 Cu    0.00222   -0.01374   -0.04471
 21 Cu   -0.01268    0.00875   -0.00969
 22 Cu    0.00747    0.01394   -0.00491
 23 Cu   -0.00123   -0.00209    0.00039
 24 Cu   -0.00151   -0.00186   -0.00016
 25 Cu   -0.00187   -0.00129    0.00035
 26 Cu   -0.00228   -0.00120   -0.00053
 27 Cu   -0.00383   -0.00113    0.00070
 28 Cu   -0.00389   -0.00152   -0.00082
 29 Cu   -0.00311   -0.00322    0.00052
 30 Cu    0.00168   -0.00724    0.04155
 31 Cu    0.00610   -0.00712    0.03170
 32 Cu    0.01622    0.01448    0.01832
 33 Cu   -0.01537   -0.01229   -0.08154
 34 Cu   -0.00391   -0.00149    0.00129
 35 Cu   -0.00289   -0.00185   -0.00153
 36 Cu   -0.00722   -0.00064   -0.00444
 37 Cu   -0.00538   -0.00184   -0.00050
 38 Cu    0.00035    0.00699    0.05071
 39 Cu   -0.00642   -0.00498    0.04247
 40 Cu   -0.00026   -0.00913   -0.02842
 41 Cu    0.01380   -0.04119    0.00546
 42 Cu    0.02464    0.04908   -0.05474
 43 Cu   -0.00126   -0.00024   -0.00145
 44 Cu   -0.00118   -0.00117   -0.00029
 45 Cu   -0.00277   -0.00526   -0.00150
 46 Cu   -0.00316   -0.00452    0.00081
 47 Cu   -0.00425   -0.00328   -0.00045
 48 H     0.00181   -0.00291   -0.00220
 49 H    -0.00216   -0.00008    0.00556
 50 H    -0.00708   -0.00302    0.00924
 51 H    -0.01014    0.01232    0.02243
 52 H     0.04627   -0.05071   -0.00962
 53 H    -0.00798    0.00059    0.00042
 54 H    -0.00175   -0.00193    0.00343
 55 H    -0.00372   -0.00905    0.00262
 56 H    -0.00454    0.01449    0.01287
 57 H     0.00607   -0.00251   -0.00335
 58 H     0.00774    0.00735    0.00131
 59 H    -0.00044   -0.00064   -0.00023
 60 H    -0.00073   -0.00457   -0.00199
 61 H     0.00198   -0.00189    0.00131
 62 H     0.00270    0.00303    0.01394
 63 H     0.00266    0.00507    0.01179
 64 H     0.00830    0.00774    0.00086
 65 O    -0.00342    0.00048   -0.00583
 66 O     0.00536    0.00998    0.01884
 67 O    -0.00103   -0.00086   -0.01264
 68 O     0.00930    0.00343    0.00649
 69 O    -0.00007    0.00901   -0.00002
 70 O    -0.00143   -0.00202    0.00001
 71 O    -0.00942    0.00241   -0.00317
 72 O     0.01141    0.00648    0.00219

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180499    1.491416   14.198514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459552    3.713389   14.174639    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741036    1.484987   14.186332    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024413    3.711302   14.205613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.338808    4.457260   16.279682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024849    2.222846   16.316856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751915    4.455736   16.366663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448354    2.222244   16.304631    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741696    5.919964   14.223080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029627    8.159618   14.185697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310460    5.933693   14.195622    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590805    8.160416   14.185554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608804    6.684700   16.285807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312555    8.903610   16.286850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035674    6.678929   16.283198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298547    1.488292   14.197466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606231    3.707864   14.191726    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178506    4.452366   16.283443    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581618    2.221459   16.271436    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175272    5.933465   14.199012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455515    8.162331   14.180957    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744597    8.893467   16.257703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455472    6.694931   16.282501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171998    8.909248   16.260635    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302597    1.225952   20.061422    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099329    2.076718   19.091157    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847322    2.101671   20.885569    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919125    4.285160   19.807915    ( 0.0000,  0.0000,  0.0000)
  52 H      3.130972    3.275323   17.365275    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656214    3.571631   20.084668    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849587    4.736253   19.057946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498167    1.298509   20.751994    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240511    3.441212   20.103173    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431594    5.898712   20.835609    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707074    6.623680   20.958614    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802037    8.684833   20.051288    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000553    8.758562   19.026575    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593935    7.830850   20.452577    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971739    8.462861   18.986316    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683418    5.584804   20.367606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591429    7.166523   20.575988    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486703    2.107724   19.999364    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889705    4.240505   19.569397    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097906    8.677529   19.943338    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867099    2.181217   21.041901    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008896    6.773731   21.072249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821294    8.697296   19.995176    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111843    4.473964   19.973742    ( 0.0000,  0.0000,  0.0000)
  72 O      5.128227    6.364839   20.828593    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:20  -5.25   +inf  -266.263418    2             
iter:   2  10:10:25  -5.62  -3.80  -266.262903    2             
iter:   3  10:11:30  -6.49  -3.87  -266.262445    2             
iter:   4  10:12:36  -6.01  -4.50  -266.262379    2             
iter:   5  10:13:41  -7.48  -4.72  -266.262374    2             

Converged after 5 iterations.

Dipole moment: (31.751304, 28.580985, -1.047012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.378931
Potential:     +456.368906
External:        +0.000000
XC:            -124.881479
Entropy (-ST):   -0.541721
Local:          +10.899989
--------------------------
Free energy:   -266.533235
Extrapolated:  -266.262374

Fermi level: -3.18680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45812    0.23445
  0   295     -3.35090    0.20942
  0   296     -3.31970    0.19767
  0   297     -3.20982    0.13933

  1   294     -3.58240    0.24531
  1   295     -3.46887    0.23595
  1   296     -3.41042    0.22586
  1   297     -3.27611    0.17738



Forces in eV/Ang:
  0 Cu    0.00766    0.00569    0.04549
  1 Cu   -0.00024   -0.00755    0.05034
  2 Cu   -0.00772    0.00303    0.03984
  3 Cu   -0.00396   -0.00446    0.04496
  4 Cu    0.04030    0.00159   -0.05171
  5 Cu   -0.00766    0.00571   -0.08294
  6 Cu    0.00479    0.02424   -0.01087
  7 Cu    0.00734   -0.00377   -0.06403
  8 Cu   -0.00250   -0.00167   -0.00085
  9 Cu   -0.00181   -0.00082   -0.00024
 10 Cu   -0.00105   -0.00267   -0.00271
 11 Cu   -0.00137   -0.00142   -0.00111
 12 Cu   -0.00380   -0.00234   -0.00145
 13 Cu   -0.00863   -0.00106    0.00210
 14 Cu   -0.01032   -0.00023    0.00019
 15 Cu   -0.01118   -0.00204   -0.00481
 16 Cu   -0.00073    0.01430    0.03383
 17 Cu   -0.00588    0.00392    0.04277
 18 Cu    0.00049    0.00585    0.05156
 19 Cu    0.01267    0.00185    0.04003
 20 Cu    0.00199   -0.01379   -0.04458
 21 Cu   -0.01285    0.00881   -0.00953
 22 Cu    0.00726    0.01401   -0.00496
 23 Cu   -0.00116   -0.00202   -0.00004
 24 Cu   -0.00143   -0.00172   -0.00070
 25 Cu   -0.00191   -0.00119   -0.00002
 26 Cu   -0.00229   -0.00096   -0.00093
 27 Cu   -0.00375   -0.00113   -0.00071
 28 Cu   -0.00401   -0.00123   -0.00209
 29 Cu   -0.00316   -0.00305   -0.00053
 30 Cu    0.00173   -0.00726    0.04198
 31 Cu    0.00609   -0.00711    0.03205
 32 Cu    0.01587    0.01451    0.01880
 33 Cu   -0.01537   -0.01241   -0.08167
 34 Cu   -0.00389   -0.00144    0.00101
 35 Cu   -0.00281   -0.00184   -0.00178
 36 Cu   -0.00646   -0.00088   -0.00459
 37 Cu   -0.00494   -0.00141   -0.00128
 38 Cu    0.00036    0.00700    0.05105
 39 Cu   -0.00647   -0.00497    0.04286
 40 Cu   -0.00034   -0.00897   -0.02860
 41 Cu    0.01380   -0.04139    0.00573
 42 Cu    0.02483    0.04896   -0.05480
 43 Cu   -0.00126   -0.00022   -0.00170
 44 Cu   -0.00119   -0.00105   -0.00061
 45 Cu   -0.00279   -0.00538   -0.00300
 46 Cu   -0.00310   -0.00497   -0.00010
 47 Cu   -0.00412   -0.00300   -0.00176
 48 H     0.00141   -0.00262   -0.00254
 49 H    -0.00399   -0.00029    0.00265
 50 H    -0.00410   -0.00307    0.00879
 51 H    -0.00947    0.01248    0.02271
 52 H     0.05272   -0.05220   -0.00918
 53 H    -0.00854    0.00007    0.00027
 54 H    -0.00263   -0.00122    0.00027
 55 H    -0.00214   -0.00646    0.00316
 56 H    -0.00432    0.01525    0.01298
 57 H     0.00592   -0.00225   -0.00358
 58 H     0.00845    0.00769    0.00153
 59 H    -0.00169   -0.00082   -0.00027
 60 H    -0.00061   -0.00461   -0.00233
 61 H     0.00207   -0.00159    0.00094
 62 H     0.00244    0.00236    0.00997
 63 H     0.00301    0.00490    0.01178
 64 H     0.00957    0.00644    0.00160
 65 O    -0.00325    0.00183   -0.00545
 66 O     0.01128    0.00636    0.01939
 67 O    -0.00115   -0.00071   -0.01815
 68 O     0.01166    0.00447    0.00659
 69 O    -0.00477    0.01311    0.00073
 70 O    -0.00036   -0.00175    0.00187
 71 O    -0.00796    0.00377   -0.00286
 72 O     0.01046    0.00743    0.00228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H   Cu  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180273    1.491300   14.198458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459340    3.713306   14.174683    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740908    1.484787   14.186098    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024268    3.711170   14.205519    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.338374    4.457066   16.279713    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023897    2.222879   16.317357    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751260    4.455573   16.366692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447615    2.221911   16.304337    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741541    5.919781   14.223143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029467    8.159487   14.185688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310290    5.933589   14.195629    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590606    8.160318   14.185490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608448    6.684609   16.285845    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312184    8.903505   16.286746    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035322    6.678663   16.283222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298195    1.488201   14.197577    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605956    3.707706   14.191587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177685    4.452424   16.282890    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581142    2.221327   16.271300    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175146    5.933446   14.198870    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455377    8.162252   14.180912    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744320    8.893090   16.257603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455177    6.694569   16.282513    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171597    8.909003   16.260553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302654    1.225865   20.061191    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099171    2.076774   19.091208    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847237    2.101433   20.886231    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918819    4.285843   19.809309    ( 0.0000,  0.0000,  0.0000)
  52 H      3.135713    3.271224   17.364660    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655685    3.571663   20.084658    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849535    4.736203   19.057966    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498104    1.298248   20.752424    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240304    3.441927   20.104150    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431836    5.898780   20.835434    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707446    6.624124   20.958670    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801974    8.684792   20.051272    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000460    8.758177   19.026483    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594069    7.830738   20.452618    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971814    8.462950   18.986527    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683554    5.585179   20.368443    ( 0.0000,  0.0000,  0.0000)
  64 H      4.592003    7.167058   20.575968    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486551    2.107680   19.999192    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889745    4.241156   19.570646    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097952    8.677559   19.942977    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867352    2.181178   21.042400    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009117    6.774128   21.072245    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821239    8.697205   19.995164    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111319    4.474058   19.973750    ( 0.0000,  0.0000,  0.0000)
  72 O      5.128843    6.365381   20.828727    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:37  -5.01   +inf  -266.264803    2             
iter:   2  10:19:43  -5.36  -3.67  -266.263935    2             
iter:   3  10:20:48  -6.24  -3.74  -266.263098    2             
iter:   4  10:21:54  -5.68  -4.37  -266.263003    2             
iter:   5  10:22:59  -7.21  -4.56  -266.262965    2             
iter:   6  10:24:05  -6.81  -4.66  -266.262938    2             
iter:   7  10:25:10  -7.38  -4.91  -266.262942    2             
iter:   8  10:26:15  -8.53  -5.09  -266.262943    2             

Converged after 8 iterations.

Dipole moment: (31.766191, 28.610442, -1.047396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.326324
Potential:     +456.327378
External:        +0.000000
XC:            -124.892542
Entropy (-ST):   -0.541702
Local:          +10.899397
--------------------------
Free energy:   -266.533794
Extrapolated:  -266.262943

Fermi level: -3.18677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45817    0.23446
  0   295     -3.35089    0.20943
  0   296     -3.31959    0.19764
  0   297     -3.20987    0.13937

  1   294     -3.58240    0.24531
  1   295     -3.46894    0.23596
  1   296     -3.41041    0.22587
  1   297     -3.27620    0.17744



Forces in eV/Ang:
  0 Cu    0.00834    0.00574    0.04608
  1 Cu   -0.00023   -0.00791    0.05096
  2 Cu   -0.00741    0.00322    0.04060
  3 Cu   -0.00324   -0.00457    0.04581
  4 Cu    0.03976    0.00190   -0.05153
  5 Cu   -0.00792    0.00565   -0.08280
  6 Cu    0.00476    0.02402   -0.01099
  7 Cu    0.00742   -0.00399   -0.06540
  8 Cu   -0.00176   -0.00242   -0.00087
  9 Cu   -0.00195   -0.00225    0.00061
 10 Cu   -0.00197   -0.00194   -0.00005
 11 Cu   -0.00102   -0.00232    0.00078
 12 Cu   -0.00633   -0.00229   -0.00154
 13 Cu   -0.00577   -0.00355    0.00156
 14 Cu   -0.01555    0.00076    0.00390
 15 Cu   -0.01811   -0.00331   -0.00765
 16 Cu   -0.00132    0.01412    0.03459
 17 Cu   -0.00645    0.00393    0.04364
 18 Cu    0.00096    0.00568    0.05212
 19 Cu    0.01263    0.00205    0.04044
 20 Cu    0.00188   -0.01431   -0.04439
 21 Cu   -0.01280    0.00893   -0.00930
 22 Cu    0.00708    0.01397   -0.00361
 23 Cu   -0.00133   -0.00204   -0.00009
 24 Cu   -0.00216   -0.00254    0.00053
 25 Cu   -0.00121   -0.00197    0.00127
 26 Cu   -0.00110   -0.00285    0.00025
 27 Cu   -0.00544   -0.00057   -0.00144
 28 Cu   -0.00591   -0.00055   -0.00112
 29 Cu   -0.00228   -0.00325    0.00055
 30 Cu    0.00076   -0.00713    0.04224
 31 Cu    0.00537   -0.00703    0.03294
 32 Cu    0.01556    0.01467    0.01943
 33 Cu   -0.01527   -0.01214   -0.08049
 34 Cu   -0.00558   -0.00005    0.00327
 35 Cu   -0.00500   -0.00124   -0.00184
 36 Cu   -0.00398   -0.00315   -0.00199
 37 Cu   -0.00707   -0.00171   -0.00061
 38 Cu    0.00048    0.00704    0.05194
 39 Cu   -0.00582   -0.00475    0.04354
 40 Cu   -0.00040   -0.00922   -0.02741
 41 Cu    0.01356   -0.04176    0.00601
 42 Cu    0.02461    0.04860   -0.05358
 43 Cu   -0.00304    0.00133   -0.00197
 44 Cu   -0.00273   -0.00159    0.00111
 45 Cu   -0.00460   -0.00511   -0.00230
 46 Cu   -0.00473   -0.00419    0.00067
 47 Cu   -0.00315   -0.00415   -0.00252
 48 H    -0.00059    0.00101   -0.00256
 49 H    -0.00761   -0.00099   -0.00541
 50 H     0.00833   -0.00354    0.00406
 51 H     0.00416    0.00959    0.01403
 52 H     0.05440   -0.04858   -0.00719
 53 H    -0.00650    0.00028    0.00009
 54 H    -0.00399    0.00067   -0.00718
 55 H     0.00304    0.00652    0.00481
 56 H    -0.00077    0.00676    0.01382
 57 H    -0.00014    0.00850   -0.00016
 58 H     0.00248    0.00608    0.00094
 59 H    -0.00196   -0.00060   -0.00019
 60 H    -0.00045   -0.00303    0.00036
 61 H     0.00186    0.00004   -0.00002
 62 H    -0.00076   -0.00329   -0.01429
 63 H     0.00374    0.00542    0.00966
 64 H     0.00909    0.00312    0.00302
 65 O     0.00692   -0.00266    0.00737
 66 O    -0.01603   -0.00015   -0.00623
 67 O    -0.00048    0.00214    0.01327
 68 O    -0.01335   -0.00568   -0.00799
 69 O     0.00837   -0.00436    0.00127
 70 O     0.00126    0.00372    0.00029
 71 O     0.00049   -0.00240    0.00715
 72 O     0.00223    0.01238   -0.00072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180016    1.491141   14.198386    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459092    3.713183   14.174737    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740746    1.484552   14.185861    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024105    3.710995   14.205439    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337828    4.456831   16.279716    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022840    2.222847   16.317885    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750329    4.455422   16.366790    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446552    2.221517   16.303906    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741362    5.919561   14.223204    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029268    8.159310   14.185688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310099    5.933449   14.195658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590386    8.160168   14.185430    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607996    6.684507   16.285858    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311708    8.903389   16.286621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034929    6.678338   16.283256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297743    1.488108   14.197746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605593    3.707525   14.191414    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176791    4.452427   16.282299    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580540    2.221164   16.271152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174965    5.933450   14.198693    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455190    8.162144   14.180885    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743962    8.892620   16.257463    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454798    6.694130   16.282537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171140    8.908684   16.260426    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302702    1.225795   20.060914    ( 0.0000,  0.0000,  0.0000)
  49 H      7.098876    2.076812   19.091164    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847298    2.101132   20.886969    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918584    4.286703   19.810963    ( 0.0000,  0.0000,  0.0000)
  52 H      3.141412    3.266249   17.363911    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655037    3.571700   20.084650    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849410    4.736164   19.057858    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498093    1.298100   20.752940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240081    3.442768   20.105378    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432077    5.899000   20.835254    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707865    6.624681   20.958743    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801875    8.684741   20.051252    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000359    8.757737   19.026397    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594237    7.830626   20.452659    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971877    8.462982   18.986488    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683758    5.585652   20.369458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.592742    7.167653   20.576003    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486520    2.107588   19.999149    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889501    4.241812   19.571796    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097990    8.677627   19.942849    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867370    2.181038   21.042760    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009488    6.774452   21.072264    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821205    8.697180   19.995156    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110798    4.474111   19.973885    ( 0.0000,  0.0000,  0.0000)
  72 O      5.129504    6.366147   20.828848    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:00  -5.24   +inf  -266.263820    2             
iter:   2  10:29:05  -6.46  -4.13  -266.263791    2             
iter:   3  10:30:10  -7.22  -4.17  -266.263728    2             
iter:   4  10:31:16  -6.02  -4.35  -266.263755    2             
iter:   5  10:32:21  -6.78  -4.57  -266.263691    2             
iter:   6  10:33:27  -7.11  -4.75  -266.263687    2             
iter:   7  10:34:32  -7.63  -4.86  -266.263684    2             

Converged after 7 iterations.

Dipole moment: (31.780113, 28.645646, -1.047080) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.303080
Potential:     +456.308997
External:        +0.000000
XC:            -124.896995
Entropy (-ST):   -0.541683
Local:          +10.898236
--------------------------
Free energy:   -266.534525
Extrapolated:  -266.263684

Fermi level: -3.18676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45825    0.23447
  0   295     -3.35094    0.20944
  0   296     -3.31945    0.19758
  0   297     -3.20989    0.13939

  1   294     -3.58235    0.24530
  1   295     -3.46907    0.23598
  1   296     -3.41037    0.22586
  1   297     -3.27636    0.17753



Forces in eV/Ang:
  0 Cu    0.00780    0.00561    0.04518
  1 Cu   -0.00021   -0.00717    0.05020
  2 Cu   -0.00737    0.00292    0.03959
  3 Cu   -0.00359   -0.00405    0.04495
  4 Cu    0.03930    0.00291   -0.05169
  5 Cu   -0.00855    0.00555   -0.08403
  6 Cu    0.00461    0.02406   -0.01179
  7 Cu    0.00787   -0.00410   -0.06578
  8 Cu   -0.00234   -0.00188   -0.00108
  9 Cu   -0.00149   -0.00111    0.00065
 10 Cu   -0.00164   -0.00162   -0.00025
 11 Cu   -0.00165   -0.00142    0.00062
 12 Cu   -0.00627   -0.00194   -0.00219
 13 Cu   -0.00532   -0.00279    0.00044
 14 Cu   -0.01711    0.00130    0.00408
 15 Cu   -0.01928   -0.00136   -0.00726
 16 Cu   -0.00102    0.01431    0.03399
 17 Cu   -0.00602    0.00335    0.04304
 18 Cu    0.00069    0.00587    0.05166
 19 Cu    0.01266    0.00138    0.03999
 20 Cu    0.00172   -0.01518   -0.04482
 21 Cu   -0.01312    0.00887   -0.00945
 22 Cu    0.00693    0.01402   -0.00472
 23 Cu   -0.00105   -0.00263   -0.00035
 24 Cu   -0.00205   -0.00278    0.00041
 25 Cu   -0.00200   -0.00231    0.00119
 26 Cu   -0.00198   -0.00256   -0.00007
 27 Cu   -0.00563   -0.00090   -0.00122
 28 Cu   -0.00610   -0.00037   -0.00076
 29 Cu   -0.00274   -0.00363   -0.00003
 30 Cu    0.00126   -0.00728    0.04147
 31 Cu    0.00573   -0.00649    0.03194
 32 Cu    0.01514    0.01489    0.01938
 33 Cu   -0.01523   -0.01156   -0.08171
 34 Cu   -0.00570    0.00005    0.00326
 35 Cu   -0.00503   -0.00082   -0.00208
 36 Cu   -0.00322   -0.00338   -0.00006
 37 Cu   -0.00707   -0.00094    0.00097
 38 Cu    0.00046    0.00716    0.05119
 39 Cu   -0.00629   -0.00526    0.04284
 40 Cu   -0.00046   -0.00964   -0.02884
 41 Cu    0.01333   -0.04280    0.00582
 42 Cu    0.02479    0.04823   -0.05442
 43 Cu   -0.00280    0.00034   -0.00227
 44 Cu   -0.00219   -0.00213    0.00078
 45 Cu   -0.00422   -0.00572   -0.00290
 46 Cu   -0.00444   -0.00526    0.00108
 47 Cu   -0.00378   -0.00419   -0.00120
 48 H    -0.00031    0.00089   -0.00269
 49 H    -0.00599   -0.00114   -0.00095
 50 H     0.00780   -0.00327    0.00312
 51 H     0.00861    0.00875    0.01091
 52 H     0.06198   -0.04894   -0.00679
 53 H    -0.00533    0.00110   -0.00005
 54 H    -0.00247   -0.00068   -0.00347
 55 H     0.00289    0.00654    0.00355
 56 H     0.00015    0.00432    0.01332
 57 H    -0.00157    0.01058    0.00031
 58 H    -0.00082    0.00523    0.00043
 59 H    -0.00043   -0.00046   -0.00040
 60 H    -0.00063   -0.00270    0.00236
 61 H     0.00118    0.00036   -0.00027
 62 H    -0.00119   -0.00405   -0.01747
 63 H     0.00432    0.00624    0.00876
 64 H     0.00485    0.00809    0.00156
 65 O     0.00418   -0.00186    0.00312
 66 O    -0.02218   -0.00044   -0.01016
 67 O     0.00037    0.00240    0.01635
 68 O    -0.01240   -0.00438   -0.00952
 69 O     0.01321   -0.00787    0.00179
 70 O    -0.00041    0.00413   -0.00227
 71 O    -0.00069   -0.00243    0.00224
 72 O     0.00424    0.00497    0.00049

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179702    1.490933   14.198286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458810    3.713032   14.174802    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740545    1.484274   14.185613    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023903    3.710785   14.205373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337135    4.456542   16.279665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021660    2.222735   16.318405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748995    4.455295   16.366986    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445030    2.221079   16.303290    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741159    5.919276   14.223258    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029022    8.159064   14.185696    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309862    5.933251   14.195714    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590120    8.159953   14.185366    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607414    6.684375   16.285842    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311090    8.903254   16.286476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034473    6.677917   16.283290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297159    1.488010   14.197987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605114    3.707321   14.191192    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175823    4.452342   16.281707    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579766    2.220971   16.271023    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174721    5.933458   14.198464    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454954    8.161982   14.180876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743506    8.892006   16.257250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454315    6.693563   16.282587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170593    8.908258   16.260266    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302745    1.225740   20.060569    ( 0.0000,  0.0000,  0.0000)
  49 H      7.098425    2.076817   19.091106    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847543    2.100748   20.887792    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918543    4.287810   19.812925    ( 0.0000,  0.0000,  0.0000)
  52 H      3.148415    3.260092   17.362959    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654243    3.571764   20.084644    ( 0.0000,  0.0000,  0.0000)
  54 H      0.849206    4.736109   19.057670    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498148    1.298108   20.753541    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239854    3.443749   20.106950    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432285    5.899480   20.835081    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708273    6.625379   20.958828    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801764    8.684679   20.051222    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000241    8.757229   19.026365    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594432    7.830518   20.452699    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971913    8.462914   18.986038    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684075    5.586282   20.370704    ( 0.0000,  0.0000,  0.0000)
  64 H      4.593614    7.168451   20.576084    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486586    2.107447   19.999181    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888730    4.242506   19.572757    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098038    8.677752   19.943100    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867098    2.180797   21.042901    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010179    6.774606   21.072327    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821160    8.697252   19.995095    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110231    4.474114   19.974078    ( 0.0000,  0.0000,  0.0000)
  72 O      5.130294    6.367048   20.828984    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:17  -4.98   +inf  -266.265037    2             
iter:   2  10:38:23  -6.38  -4.01  -266.264814    2             
iter:   3  10:39:28  -6.46  -4.16  -266.264751    2             
iter:   4  10:40:34  -6.39  -4.16  -266.264697    2             
iter:   5  10:41:39  -6.66  -4.34  -266.264694    2             
iter:   6  10:42:45  -7.13  -4.60  -266.264680    2             
iter:   7  10:43:50  -6.77  -4.69  -266.264677    2             
iter:   8  10:44:55  -8.11  -4.90  -266.264678    2             

Converged after 8 iterations.

Dipole moment: (31.783307, 28.690829, -1.046872) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.300358
Potential:     +456.306927
External:        +0.000000
XC:            -124.897985
Entropy (-ST):   -0.541647
Local:          +10.897561
--------------------------
Free energy:   -266.535502
Extrapolated:  -266.264678

Fermi level: -3.18644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45796    0.23448
  0   295     -3.35061    0.20944
  0   296     -3.31907    0.19755
  0   297     -3.20964    0.13943

  1   294     -3.58200    0.24530
  1   295     -3.46888    0.23599
  1   296     -3.41003    0.22586
  1   297     -3.27626    0.17765



Forces in eV/Ang:
  0 Cu    0.00825    0.00565    0.04610
  1 Cu   -0.00012   -0.00795    0.05094
  2 Cu   -0.00714    0.00304    0.04028
  3 Cu   -0.00319   -0.00457    0.04562
  4 Cu    0.03892    0.00195   -0.05126
  5 Cu   -0.00870    0.00511   -0.08359
  6 Cu    0.00456    0.02260   -0.01183
  7 Cu    0.00793   -0.00478   -0.06632
  8 Cu   -0.00213   -0.00298   -0.00200
  9 Cu   -0.00171   -0.00267   -0.00053
 10 Cu   -0.00246   -0.00186    0.00148
 11 Cu   -0.00183   -0.00249    0.00200
 12 Cu   -0.00876   -0.00214   -0.00176
 13 Cu   -0.00999   -0.00167    0.00390
 14 Cu   -0.01273   -0.00198    0.00368
 15 Cu   -0.01376   -0.00435   -0.00671
 16 Cu   -0.00129    0.01414    0.03442
 17 Cu   -0.00645    0.00383    0.04361
 18 Cu    0.00093    0.00574    0.05170
 19 Cu    0.01274    0.00203    0.04005
 20 Cu    0.00143   -0.01444   -0.04437
 21 Cu   -0.01303    0.00914   -0.00945
 22 Cu    0.00675    0.01411   -0.00381
 23 Cu   -0.00124   -0.00137   -0.00029
 24 Cu   -0.00243   -0.00182    0.00058
 25 Cu   -0.00117   -0.00154    0.00112
 26 Cu   -0.00129   -0.00213   -0.00003
 27 Cu   -0.00648    0.00061   -0.00154
 28 Cu   -0.00672   -0.00003    0.00061
 29 Cu   -0.00171   -0.00209    0.00002
 30 Cu    0.00061   -0.00714    0.04172
 31 Cu    0.00523   -0.00688    0.03243
 32 Cu    0.01445    0.01479    0.02059
 33 Cu   -0.01544   -0.01238   -0.08080
 34 Cu   -0.00571   -0.00036    0.00280
 35 Cu   -0.00497   -0.00101   -0.00187
 36 Cu   -0.00720   -0.00170   -0.00329
 37 Cu   -0.00925   -0.00266    0.00069
 38 Cu    0.00050    0.00720    0.05137
 39 Cu   -0.00593   -0.00462    0.04297
 40 Cu   -0.00055   -0.00879   -0.02796
 41 Cu    0.01315   -0.04199    0.00651
 42 Cu    0.02447    0.04819   -0.05372
 43 Cu   -0.00359    0.00136   -0.00212
 44 Cu   -0.00267   -0.00104    0.00094
 45 Cu   -0.00526   -0.00249   -0.00177
 46 Cu   -0.00520   -0.00083   -0.00028
 47 Cu   -0.00285   -0.00446    0.00017
 48 H     0.00206   -0.00264   -0.00192
 49 H    -0.00166   -0.00113    0.01082
 50 H    -0.00920   -0.00157    0.00457
 51 H    -0.00813    0.00848    0.01305
 52 H     0.07215   -0.05280   -0.00711
 53 H    -0.00396    0.00146    0.00035
 54 H     0.00073   -0.00350    0.00677
 55 H    -0.00428   -0.00864   -0.00322
 56 H    -0.00401    0.01042    0.00550
 57 H     0.00508   -0.00470   -0.00373
 58 H     0.00480    0.00440    0.00110
 59 H     0.00130   -0.00029   -0.00045
 60 H     0.00013   -0.00203   -0.00084
 61 H     0.00055   -0.00088    0.00130
 62 H     0.00288    0.00281    0.01254
 63 H     0.00330    0.00517    0.00575
 64 H     0.00109    0.01196    0.00004
 65 O    -0.00603    0.00201   -0.00858
 66 O     0.00298   -0.00945   -0.00714
 67 O    -0.00226   -0.00310   -0.01798
 68 O     0.01339    0.01259   -0.00566
 69 O    -0.00201    0.00733    0.00573
 70 O    -0.00267    0.00178    0.00007
 71 O    -0.00557    0.00010   -0.00825
 72 O     0.00832    0.00091    0.00331

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179334    1.490640   14.198130    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458487    3.712808   14.174844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740283    1.483938   14.185391    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023655    3.710505   14.205361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336225    4.456184   16.279564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020234    2.222548   16.318984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747337    4.455107   16.367284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443142    2.220506   16.302475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740927    5.918947   14.223307    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028718    8.158761   14.185716    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309598    5.933007   14.195795    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589822    8.159674   14.185298    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606671    6.684244   16.285785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310305    8.903097   16.286340    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033976    6.677425   16.283324    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296433    1.487894   14.198290    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604516    3.707085   14.190922    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174680    4.452199   16.281034    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578750    2.220695   16.270904    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174388    5.933493   14.198183    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454651    8.161785   14.180887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742919    8.891311   16.256983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453703    6.692966   16.282630    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169973    8.907703   16.260103    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302846    1.225610   20.060165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.097899    2.076778   19.091336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847556    2.100315   20.888753    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918282    4.289218   19.815321    ( 0.0000,  0.0000,  0.0000)
  52 H      3.156924    3.252537   17.361738    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653303    3.571867   20.084655    ( 0.0000,  0.0000,  0.0000)
  54 H      0.848976    4.735962   19.057654    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498090    1.297903   20.754062    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239507    3.445070   20.108724    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432630    5.899868   20.834810    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708818    6.626230   20.958946    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801680    8.684611   20.051178    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000125    8.756663   19.026313    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594641    7.830377   20.452780    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972024    8.462911   18.985901    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684498    5.587065   20.372152    ( 0.0000,  0.0000,  0.0000)
  64 H      4.594553    7.169582   20.576185    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486499    2.107346   19.998998    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888013    4.243055   19.573634    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098031    8.677799   19.942893    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867162    2.180875   21.042903    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010842    6.774977   21.072542    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821045    8.697371   19.995035    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109460    4.474132   19.974074    ( 0.0000,  0.0000,  0.0000)
  72 O      5.131353    6.368013   20.829209    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:40  -4.87   +inf  -266.266346    2             
iter:   2  10:47:45  -6.20  -4.03  -266.266196    2             
iter:   3  10:48:50  -6.95  -4.05  -266.266085    2             
iter:   4  10:49:56  -5.41  -4.22  -266.266248    2             
iter:   5  10:51:01  -6.23  -4.43  -266.265987    2             
iter:   6  10:52:07  -6.82  -4.61  -266.265964    2             
iter:   7  10:53:12  -7.13  -4.69  -266.265951    2             
iter:   8  10:54:18  -7.24  -4.84  -266.265962    2             
iter:   9  10:55:23  -7.17  -5.08  -266.265956    2             
iter:  10  10:56:28  -8.80  -5.23  -266.265956    2             

Converged after 10 iterations.

Dipole moment: (31.802455, 28.742777, -1.046204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.293217
Potential:     +456.306756
External:        +0.000000
XC:            -124.907003
Entropy (-ST):   -0.541600
Local:          +10.898309
--------------------------
Free energy:   -266.536756
Extrapolated:  -266.265956

Fermi level: -3.18604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45763    0.23449
  0   295     -3.35024    0.20945
  0   296     -3.31848    0.19748
  0   297     -3.20928    0.13946

  1   294     -3.58149    0.24530
  1   295     -3.46865    0.23602
  1   296     -3.40959    0.22585
  1   297     -3.27617    0.17780



Forces in eV/Ang:
  0 Cu    0.00804    0.00567    0.04590
  1 Cu   -0.00009   -0.00766    0.05084
  2 Cu   -0.00711    0.00296    0.04007
  3 Cu   -0.00329   -0.00446    0.04552
  4 Cu    0.03847    0.00227   -0.05127
  5 Cu   -0.00914    0.00477   -0.08443
  6 Cu    0.00421    0.02200   -0.01265
  7 Cu    0.00817   -0.00500   -0.06696
  8 Cu   -0.00377   -0.00262   -0.00244
  9 Cu   -0.00241   -0.00144   -0.00095
 10 Cu   -0.00329   -0.00156    0.00120
 11 Cu   -0.00345   -0.00167    0.00233
 12 Cu   -0.00959   -0.00207   -0.00114
 13 Cu   -0.01436    0.00076    0.00662
 14 Cu   -0.01046   -0.00470    0.00404
 15 Cu   -0.01097   -0.00589   -0.00576
 16 Cu   -0.00126    0.01415    0.03444
 17 Cu   -0.00629    0.00366    0.04373
 18 Cu    0.00091    0.00574    0.05165
 19 Cu    0.01276    0.00177    0.03996
 20 Cu    0.00119   -0.01505   -0.04464
 21 Cu   -0.01315    0.00896   -0.00959
 22 Cu    0.00645    0.01415   -0.00431
 23 Cu   -0.00216   -0.00200    0.00000
 24 Cu   -0.00263   -0.00226   -0.00038
 25 Cu   -0.00127   -0.00199    0.00088
 26 Cu   -0.00187   -0.00161   -0.00025
 27 Cu   -0.00642   -0.00066   -0.00153
 28 Cu   -0.00674   -0.00065    0.00175
 29 Cu   -0.00270   -0.00303    0.00105
 30 Cu    0.00080   -0.00713    0.04141
 31 Cu    0.00533   -0.00670    0.03216
 32 Cu    0.01369    0.01498    0.02124
 33 Cu   -0.01555   -0.01214   -0.08115
 34 Cu   -0.00487   -0.00067    0.00184
 35 Cu   -0.00398   -0.00053   -0.00151
 36 Cu   -0.01127    0.00020   -0.00593
 37 Cu   -0.01034   -0.00220    0.00001
 38 Cu    0.00050    0.00716    0.05127
 39 Cu   -0.00611   -0.00475    0.04291
 40 Cu   -0.00057   -0.00883   -0.02892
 41 Cu    0.01272   -0.04244    0.00654
 42 Cu    0.02438    0.04776   -0.05382
 43 Cu   -0.00359   -0.00033   -0.00135
 44 Cu   -0.00284   -0.00177    0.00022
 45 Cu   -0.00617   -0.00122    0.00037
 46 Cu   -0.00617   -0.00035   -0.00147
 47 Cu   -0.00411   -0.00489   -0.00014
 48 H     0.00075   -0.00017   -0.00163
 49 H    -0.00525   -0.00155    0.00297
 50 H    -0.00411   -0.00062    0.00179
 51 H    -0.00958    0.00578    0.00816
 52 H     0.08155   -0.05269   -0.00722
 53 H    -0.00231    0.00043    0.00063
 54 H    -0.00032   -0.00135   -0.00016
 55 H    -0.00276   -0.00189   -0.00358
 56 H    -0.00450    0.00828   -0.00037
 57 H     0.00487   -0.00760   -0.00384
 58 H     0.00607    0.00211    0.00167
 59 H    -0.00064   -0.00004   -0.00010
 60 H     0.00098   -0.00069   -0.00271
 61 H     0.00011   -0.00093    0.00152
 62 H     0.00226    0.00187    0.00965
 63 H     0.00162    0.00265    0.00047
 64 H     0.00348    0.00356    0.00212
 65 O     0.00058   -0.00103    0.00231
 66 O     0.00503   -0.01113   -0.00800
 67 O    -0.00105   -0.00173   -0.01413
 68 O     0.00493    0.00648   -0.00461
 69 O    -0.00323    0.00866    0.00630
 70 O    -0.00024    0.00134    0.00363
 71 O    -0.00159   -0.00032    0.00176
 72 O     0.00088    0.01075    0.00211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178839    1.490240   14.197880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458090    3.712525   14.174834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739914    1.483529   14.185187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023294    3.710157   14.205432    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335003    4.455724   16.279413    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018346    2.222319   16.319698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745330    4.454738   16.367734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440857    2.219683   16.301409    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740629    5.918535   14.223361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028332    8.158362   14.185718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309297    5.932680   14.195902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589463    8.159319   14.185216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605724    6.684057   16.285672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309304    8.902873   16.286254    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033399    6.676791   16.283393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295552    1.487734   14.198633    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603801    3.706817   14.190599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173176    4.452029   16.280172    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577371    2.220313   16.270772    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173943    5.933500   14.197862    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454257    8.161513   14.180902    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742133    8.890538   16.256713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452892    6.692338   16.282626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169217    8.906951   16.259917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302986    1.225454   20.059686    ( 0.0000,  0.0000,  0.0000)
  49 H      7.097127    2.076656   19.091698    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847431    2.099842   20.889820    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917664    4.291000   19.818209    ( 0.0000,  0.0000,  0.0000)
  52 H      3.167460    3.243104   17.360089    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652191    3.571991   20.084704    ( 0.0000,  0.0000,  0.0000)
  54 H      0.848640    4.735765   19.057635    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497927    1.297647   20.754462    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238970    3.446830   20.110614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433154    5.900055   20.834405    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709600    6.627238   20.959129    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801566    8.684544   20.051123    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000038    8.756062   19.026167    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594852    7.830186   20.452932    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972215    8.462956   18.986083    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685023    5.587983   20.373727    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595686    7.170895   20.576397    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486427    2.107189   19.998896    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887421    4.243430   19.574443    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097993    8.677789   19.942202    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867389    2.181176   21.042758    ( 0.0000,  0.0000,  0.0000)
  69 O      0.011441    6.775704   21.072983    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820915    8.697540   19.995094    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108502    4.474168   19.974149    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132567    6.369419   20.829515    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:13  -4.69   +inf  -266.267903    3             
iter:   2  10:59:18  -6.18  -4.01  -266.267820    2             
iter:   3  11:00:23  -6.01  -4.07  -266.267723    2             
iter:   4  11:01:29  -6.60  -4.24  -266.267684    2             
iter:   5  11:02:34  -7.13  -4.41  -266.267671    2             
iter:   6  11:03:40  -7.29  -4.53  -266.267671    2             
iter:   7  11:04:45  -7.09  -4.57  -266.267652    2             
iter:   8  11:05:50  -8.06  -4.82  -266.267650    2             

Converged after 8 iterations.

Dipole moment: (31.843396, 28.805081, -1.044848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.218428
Potential:     +456.245798
External:        +0.000000
XC:            -124.922429
Entropy (-ST):   -0.541562
Local:          +10.898190
--------------------------
Free energy:   -266.538431
Extrapolated:  -266.267650

Fermi level: -3.18525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45698    0.23451
  0   295     -3.34951    0.20947
  0   296     -3.31752    0.19740
  0   297     -3.20856    0.13950

  1   294     -3.58063    0.24529
  1   295     -3.46812    0.23605
  1   296     -3.40878    0.22584
  1   297     -3.27576    0.17800



Forces in eV/Ang:
  0 Cu    0.00722    0.00553    0.04481
  1 Cu   -0.00008   -0.00702    0.04988
  2 Cu   -0.00681    0.00259    0.03880
  3 Cu   -0.00369   -0.00404    0.04442
  4 Cu    0.03785    0.00326   -0.05112
  5 Cu   -0.00988    0.00430   -0.08586
  6 Cu    0.00387    0.02201   -0.01338
  7 Cu    0.00828   -0.00528   -0.06752
  8 Cu   -0.00446   -0.00219   -0.00164
  9 Cu   -0.00216   -0.00059   -0.00097
 10 Cu   -0.00262   -0.00162    0.00078
 11 Cu   -0.00363   -0.00110    0.00140
 12 Cu   -0.00947   -0.00211   -0.00254
 13 Cu   -0.01577    0.00158    0.00740
 14 Cu   -0.01023   -0.00428    0.00353
 15 Cu   -0.00927   -0.00359   -0.00326
 16 Cu   -0.00080    0.01430    0.03400
 17 Cu   -0.00568    0.00302    0.04344
 18 Cu    0.00051    0.00585    0.05102
 19 Cu    0.01285    0.00114    0.03925
 20 Cu    0.00126   -0.01646   -0.04491
 21 Cu   -0.01328    0.00885   -0.00953
 22 Cu    0.00623    0.01447   -0.00544
 23 Cu   -0.00183   -0.00208    0.00004
 24 Cu   -0.00246   -0.00142    0.00063
 25 Cu   -0.00224   -0.00159   -0.00046
 26 Cu   -0.00274   -0.00078    0.00006
 27 Cu   -0.00659    0.00041   -0.00259
 28 Cu   -0.00678    0.00049    0.00137
 29 Cu   -0.00356   -0.00119   -0.00004
 30 Cu    0.00132   -0.00723    0.04000
 31 Cu    0.00574   -0.00611    0.03069
 32 Cu    0.01312    0.01497    0.02128
 33 Cu   -0.01558   -0.01141   -0.08281
 34 Cu   -0.00505   -0.00077    0.00266
 35 Cu   -0.00403   -0.00086   -0.00103
 36 Cu   -0.01214    0.00054   -0.00601
 37 Cu   -0.01012   -0.00291   -0.00017
 38 Cu    0.00045    0.00742    0.05044
 39 Cu   -0.00681   -0.00503    0.04212
 40 Cu   -0.00062   -0.00947   -0.03032
 41 Cu    0.01189   -0.04370    0.00658
 42 Cu    0.02418    0.04753   -0.05476
 43 Cu   -0.00285   -0.00083   -0.00201
 44 Cu   -0.00215   -0.00148   -0.00030
 45 Cu   -0.00509   -0.00079    0.00007
 46 Cu   -0.00531   -0.00011   -0.00219
 47 Cu   -0.00530   -0.00310   -0.00126
 48 H     0.00023    0.00167   -0.00230
 49 H    -0.00863   -0.00210   -0.00220
 50 H     0.01314   -0.00110   -0.00133
 51 H     0.01195    0.00356   -0.00025
 52 H     0.09714   -0.05836   -0.00828
 53 H    -0.00260   -0.00208    0.00100
 54 H    -0.00096   -0.00009   -0.00609
 55 H     0.00355    0.01638    0.00038
 56 H     0.00045   -0.00509    0.00328
 57 H    -0.00489    0.01222    0.00157
 58 H    -0.00020    0.00141    0.00159
 59 H    -0.00282    0.00057   -0.00022
 60 H    -0.00011   -0.00074    0.00438
 61 H     0.00030    0.00118   -0.00083
 62 H    -0.00278   -0.00677   -0.02665
 63 H     0.00445    0.00841    0.00099
 64 H     0.00223    0.00440    0.00160
 65 O     0.00537   -0.00243    0.00821
 66 O    -0.02469    0.00883   -0.00405
 67 O     0.00539    0.00634    0.02767
 68 O    -0.02033   -0.01303   -0.00202
 69 O     0.01759   -0.01354   -0.00057
 70 O     0.00326    0.00119   -0.00378
 71 O     0.00221    0.00268    0.00791
 72 O    -0.00489   -0.00050   -0.00166

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178173    1.489727   14.197551    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457620    3.712204   14.174755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739451    1.483026   14.184981    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022798    3.709747   14.205566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333436    4.455135   16.279147    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015888    2.222046   16.320561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742937    4.454168   16.368344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438175    2.218644   16.300129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740269    5.918019   14.223424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027863    8.157877   14.185736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308921    5.932268   14.195985    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589003    8.158901   14.185125    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604542    6.683835   16.285455    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308061    8.902598   16.286204    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032700    6.676049   16.283461    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294492    1.487512   14.199045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602956    3.706495   14.190235    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171239    4.451829   16.279094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575581    2.219769   16.270612    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173399    5.933450   14.197473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453790    8.161159   14.180899    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741166    8.889678   16.256418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451889    6.691681   16.282540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168261    8.906029   16.259659    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303154    1.225331   20.059089    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095919    2.076403   19.092027    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847800    2.099299   20.890906    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917438    4.293196   19.821424    ( 0.0000,  0.0000,  0.0000)
  52 H      3.180592    3.231284   17.357838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650827    3.572047   20.084817    ( 0.0000,  0.0000,  0.0000)
  54 H      0.848116    4.735555   19.057387    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497877    1.298032   20.754874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238383    3.448649   20.112824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433517    5.900789   20.834047    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710426    6.628436   20.959387    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801329    8.684504   20.051050    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999941    8.755415   19.026184    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595072    7.830009   20.453084    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972308    8.462725   18.985249    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685788    5.589291   20.375513    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597023    7.172474   20.576732    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486550    2.106905   19.999112    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885820    4.244443   19.575401    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098168    8.678021   19.942540    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866841    2.180996   21.042546    ( 0.0000,  0.0000,  0.0000)
  69 O      0.012773    6.776024   21.073428    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820898    8.697763   19.995007    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107417    4.474349   19.974556    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133784    6.370937   20.829775    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:34  -4.50   +inf  -266.270633    3             
iter:   2  11:08:40  -5.87  -3.78  -266.270293    3             
iter:   3  11:09:45  -6.35  -3.93  -266.270216    2             
iter:   4  11:10:51  -6.21  -3.94  -266.270055    2             
iter:   5  11:11:56  -6.19  -4.09  -266.270013    2             
iter:   6  11:13:01  -6.74  -4.36  -266.270007    2             
iter:   7  11:14:07  -6.59  -4.43  -266.269993    2             
iter:   8  11:15:12  -7.92  -4.68  -266.269991    2             

Converged after 8 iterations.

Dipole moment: (31.853894, 28.879362, -1.043976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.234669
Potential:     +456.259223
External:        +0.000000
XC:            -124.919966
Entropy (-ST):   -0.541483
Local:          +10.896162
--------------------------
Free energy:   -266.540732
Extrapolated:  -266.269991

Fermi level: -3.18452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45634    0.23452
  0   295     -3.34880    0.20948
  0   296     -3.31653    0.19730
  0   297     -3.20800    0.13960

  1   294     -3.57971    0.24529
  1   295     -3.46763    0.23608
  1   296     -3.40802    0.22584
  1   297     -3.27562    0.17830



Forces in eV/Ang:
  0 Cu    0.00880    0.00529    0.04598
  1 Cu    0.00013   -0.00825    0.05081
  2 Cu   -0.00680    0.00273    0.04000
  3 Cu   -0.00265   -0.00467    0.04548
  4 Cu    0.03786    0.00125   -0.05038
  5 Cu   -0.00991    0.00374   -0.08516
  6 Cu    0.00310    0.01840   -0.01347
  7 Cu    0.00926   -0.00635   -0.06784
  8 Cu   -0.00508   -0.00189   -0.00240
  9 Cu   -0.00342   -0.00112    0.00208
 10 Cu   -0.00342   -0.00309   -0.00180
 11 Cu   -0.00445   -0.00154    0.00048
 12 Cu   -0.00999   -0.00095   -0.00059
 13 Cu   -0.02026    0.00481    0.00930
 14 Cu   -0.01026   -0.00244    0.00475
 15 Cu   -0.00786   -0.00039   -0.00185
 16 Cu   -0.00183    0.01422    0.03375
 17 Cu   -0.00709    0.00390    0.04346
 18 Cu    0.00145    0.00601    0.05030
 19 Cu    0.01294    0.00206    0.03881
 20 Cu   -0.00003   -0.01411   -0.04509
 21 Cu   -0.01354    0.00897   -0.01001
 22 Cu    0.00536    0.01444   -0.00547
 23 Cu   -0.00258   -0.00172    0.00244
 24 Cu   -0.00272    0.00083    0.00014
 25 Cu   -0.00276   -0.00035   -0.00041
 26 Cu   -0.00364    0.00170   -0.00174
 27 Cu   -0.00694   -0.00103   -0.00162
 28 Cu   -0.00816   -0.00031   -0.00029
 29 Cu   -0.00634   -0.00166    0.00011
 30 Cu   -0.00023   -0.00729    0.04077
 31 Cu    0.00450   -0.00678    0.03182
 32 Cu    0.01065    0.01488    0.02324
 33 Cu   -0.01609   -0.01347   -0.08188
 34 Cu   -0.00458   -0.00219    0.00015
 35 Cu   -0.00276   -0.00282   -0.00036
 36 Cu   -0.01232    0.00129   -0.00601
 37 Cu   -0.00748   -0.00076   -0.00101
 38 Cu    0.00059    0.00754    0.04991
 39 Cu   -0.00547   -0.00425    0.04160
 40 Cu   -0.00107   -0.00703   -0.03013
 41 Cu    0.01257   -0.04202    0.00652
 42 Cu    0.02463    0.04712   -0.05479
 43 Cu   -0.00189   -0.00142   -0.00074
 44 Cu   -0.00154    0.00090   -0.00159
 45 Cu   -0.00486   -0.00179   -0.00085
 46 Cu   -0.00311   -0.00308   -0.00195
 47 Cu   -0.00534   -0.00186   -0.00039
 48 H     0.00423   -0.00376   -0.00084
 49 H    -0.00182   -0.00145    0.01567
 50 H    -0.01703    0.00238    0.00198
 51 H    -0.01458    0.00255    0.00229
 52 H     0.11554   -0.06281   -0.00967
 53 H     0.00190    0.00324    0.00096
 54 H     0.00427   -0.00425    0.00821
 55 H    -0.00957   -0.01155   -0.01104
 56 H    -0.00615    0.00334   -0.00942
 57 H     0.00523   -0.00880   -0.00420
 58 H     0.01134    0.00140    0.00360
 59 H     0.00340    0.00085   -0.00071
 60 H     0.00103   -0.00009   -0.00218
 61 H     0.00043   -0.00095    0.00145
 62 H     0.00424    0.00497    0.02485
 63 H    -0.00026    0.00294   -0.00662
 64 H    -0.00104    0.00570   -0.00001
 65 O    -0.01038    0.00448   -0.01135
 66 O     0.01717   -0.00320   -0.00034
 67 O    -0.00165   -0.00618   -0.03384
 68 O     0.02807    0.01957    0.00737
 69 O    -0.01025    0.00980    0.00295
 70 O    -0.00520   -0.00325    0.00307
 71 O    -0.00850   -0.00024   -0.01026
 72 O     0.00313    0.00181    0.00494

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |        Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177298    1.489092   14.197097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457025    3.711814   14.174715    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738853    1.482351   14.184655    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022122    3.709247   14.205735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331479    4.454435   16.278830    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012639    2.221820   16.321615    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740124    4.453444   16.369190    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435102    2.217472   16.298643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739816    5.917394   14.223597    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027296    8.157380   14.185747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308446    5.931806   14.196039    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588398    8.158504   14.184948    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603099    6.683498   16.285161    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306503    8.902212   16.286122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031762    6.675150   16.283534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293261    1.487154   14.199418    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602032    3.706027   14.189853    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168833    4.451608   16.277787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573444    2.219120   16.270380    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172794    5.933305   14.197066    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453269    8.160804   14.180820    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740015    8.888664   16.256052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450773    6.690859   16.282376    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167087    8.904956   16.259347    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303524    1.225012   20.058411    ( 0.0000,  0.0000,  0.0000)
  49 H      7.094475    2.076016   19.093070    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847469    2.098817   20.892172    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916520    4.295905   19.825224    ( 0.0000,  0.0000,  0.0000)
  52 H      3.196893    3.216623   17.354769    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649309    3.572249   20.085008    ( 0.0000,  0.0000,  0.0000)
  54 H      0.847539    4.735159   19.057474    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497404    1.297983   20.754833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237441    3.450972   20.114932    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434124    5.901297   20.833501    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711788    6.629896   20.959814    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801206    8.684509   20.050932    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999878    8.754738   19.026108    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595304    7.829753   20.453339    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972583    8.462668   18.985411    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686647    5.590831   20.377281    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598490    7.174433   20.577158    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486236    2.106752   19.998876    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884794    4.245770   19.576783    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098289    8.678008   19.941477    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867421    2.181632   21.042649    ( 0.0000,  0.0000,  0.0000)
  69 O      0.013789    6.776899   21.074030    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820653    8.697865   19.995038    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105674    4.474583   19.974592    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135402    6.372722   20.830260    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:45  -4.28   +inf  -266.274383    2             
iter:   2  11:19:51  -5.75  -3.74  -266.273852    2             
iter:   3  11:20:56  -6.13  -3.85  -266.273643    2             
iter:   4  11:22:02  -5.24  -3.84  -266.273623    2             
iter:   5  11:23:07  -5.93  -4.06  -266.273267    2             
iter:   6  11:24:13  -6.37  -4.30  -266.273250    2             
iter:   7  11:25:18  -6.68  -4.40  -266.273242    2             
iter:   8  11:26:23  -7.26  -4.58  -266.273249    2             
iter:   9  11:27:29  -6.76  -4.64  -266.273226    2             
iter:  10  11:28:34  -7.99  -4.83  -266.273230    2             

Converged after 10 iterations.

Dipole moment: (31.903190, 28.969236, -1.043886) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.194077
Potential:     +456.237815
External:        +0.000000
XC:            -124.945198
Entropy (-ST):   -0.541370
Local:          +10.898915
--------------------------
Free energy:   -266.543915
Extrapolated:  -266.273230

Fermi level: -3.18400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45600    0.23455
  0   295     -3.34830    0.20948
  0   296     -3.31564    0.19714
  0   297     -3.20751    0.13963

  1   294     -3.57909    0.24528
  1   295     -3.46747    0.23613
  1   296     -3.40748    0.22583
  1   297     -3.27592    0.17872



Forces in eV/Ang:
  0 Cu    0.00820    0.00558    0.04712
  1 Cu    0.00026   -0.00783    0.05217
  2 Cu   -0.00663    0.00274    0.04099
  3 Cu   -0.00292   -0.00463    0.04685
  4 Cu    0.03702    0.00194   -0.04945
  5 Cu   -0.01076    0.00321   -0.08653
  6 Cu    0.00253    0.01801   -0.01384
  7 Cu    0.00928   -0.00677   -0.06887
  8 Cu   -0.00623   -0.00057   -0.00122
  9 Cu   -0.00482    0.00007    0.00218
 10 Cu   -0.00460   -0.00173   -0.00319
 11 Cu   -0.00508   -0.00069   -0.00049
 12 Cu   -0.00960   -0.00106    0.00298
 13 Cu   -0.02518    0.00843    0.01861
 14 Cu   -0.00692   -0.00373    0.00542
 15 Cu   -0.00786   -0.00464    0.00095
 16 Cu   -0.00163    0.01396    0.03562
 17 Cu   -0.00665    0.00368    0.04560
 18 Cu    0.00134    0.00577    0.05213
 19 Cu    0.01305    0.00179    0.04050
 20 Cu   -0.00039   -0.01570   -0.04460
 21 Cu   -0.01382    0.00860   -0.00890
 22 Cu    0.00497    0.01443   -0.00514
 23 Cu   -0.00395   -0.00232    0.00256
 24 Cu   -0.00316   -0.00099   -0.00042
 25 Cu   -0.00270   -0.00087   -0.00080
 26 Cu   -0.00344    0.00033   -0.00040
 27 Cu   -0.00557   -0.00172    0.00102
 28 Cu   -0.00615   -0.00019    0.00369
 29 Cu   -0.00760   -0.00258    0.00304
 30 Cu    0.00022   -0.00702    0.04148
 31 Cu    0.00468   -0.00655    0.03272
 32 Cu    0.00951    0.01513    0.02369
 33 Cu   -0.01629   -0.01277   -0.08213
 34 Cu   -0.00460   -0.00066    0.00089
 35 Cu   -0.00306   -0.00210    0.00022
 36 Cu   -0.01907    0.00497   -0.00853
 37 Cu   -0.00848   -0.00053    0.00061
 38 Cu    0.00051    0.00732    0.05155
 39 Cu   -0.00600   -0.00424    0.04324
 40 Cu   -0.00112   -0.00768   -0.03066
 41 Cu    0.01168   -0.04335    0.00749
 42 Cu    0.02433    0.04658   -0.05391
 43 Cu   -0.00204   -0.00190   -0.00001
 44 Cu   -0.00285   -0.00102   -0.00163
 45 Cu   -0.00722   -0.00055    0.00473
 46 Cu   -0.00634   -0.00283   -0.00082
 47 Cu   -0.00823   -0.00223    0.00162
 48 H    -0.00269    0.00743   -0.00169
 49 H    -0.01380   -0.00213   -0.01269
 50 H     0.02057    0.00096   -0.00536
 51 H     0.00631   -0.00207   -0.01008
 52 H     0.13533   -0.06514   -0.00944
 53 H     0.00197   -0.00024    0.00114
 54 H    -0.00033    0.00172   -0.01262
 55 H     0.00529    0.02535   -0.00049
 56 H    -0.00127   -0.00672   -0.01026
 57 H    -0.00096    0.00207   -0.00042
 58 H    -0.00213   -0.00148    0.00295
 59 H    -0.00328    0.00114   -0.00059
 60 H     0.00083    0.00093    0.00172
 61 H     0.00249    0.00324   -0.00243
 62 H    -0.00266   -0.00642   -0.02441
 63 H    -0.00123    0.00330   -0.01032
 64 H     0.00086   -0.00369    0.00174
 65 O     0.01477   -0.00886    0.02090
 66 O    -0.01123    0.00394    0.00095
 67 O     0.00236    0.00353    0.02752
 68 O    -0.03262   -0.01988    0.00184
 69 O     0.01303   -0.00359   -0.00080
 70 O     0.00505    0.00039   -0.00054
 71 O     0.00554   -0.00041    0.01528
 72 O    -0.00716    0.00620    0.00006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176138    1.488367   14.196549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456232    3.711391   14.174705    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738057    1.481527   14.184117    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021222    3.708674   14.205904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329115    4.453580   16.278606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008309    2.221748   16.323226    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736999    4.452471   16.370344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431573    2.215917   16.297006    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739203    5.916609   14.223904    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026609    8.156770   14.185722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307870    5.931252   14.196042    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587645    8.158052   14.184729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601436    6.682973   16.284898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304696    8.901669   16.286176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030511    6.674001   16.283746    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291849    1.486695   14.199762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601021    3.705418   14.189475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165619    4.451499   16.276122    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570863    2.218337   16.270130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172119    5.933018   14.196674    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452635    8.160349   14.180652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738562    8.887502   16.255843    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449392    6.689853   16.282179    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165545    8.903670   16.259053    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303817    1.224963   20.057588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.092164    2.075419   19.093657    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848034    2.098332   20.893345    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915714    4.299132   19.829309    ( 0.0000,  0.0000,  0.0000)
  52 H      3.216971    3.198603   17.350642    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647523    3.572466   20.085308    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846598    4.734818   19.056999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497109    1.299125   20.754760    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236270    3.453548   20.116997    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434732    5.902096   20.832906    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713167    6.631607   20.960409    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800901    8.684582   20.050763    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999842    8.754065   19.026102    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595639    7.829586   20.453552    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972756    8.462286   18.984465    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687601    5.592691   20.378961    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600248    7.176457   20.577797    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486554    2.106126   19.999591    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883066    4.247936   19.578860    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098536    8.678162   19.941601    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866519    2.181421   21.042861    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015534    6.777856   21.074655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820608    8.698005   19.995040    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103700    4.474893   19.975373    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137107    6.375080   20.830785    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:18  -4.10   +inf  -266.280483    3             
iter:   2  11:32:23  -5.13  -3.47  -266.279555    3             
iter:   3  11:33:28  -5.93  -3.57  -266.278335    2             
iter:   4  11:34:34  -5.27  -3.79  -266.278072    3             
iter:   5  11:35:39  -5.98  -4.00  -266.277855    2             
iter:   6  11:36:44  -6.37  -4.12  -266.277821    2             
iter:   7  11:37:50  -6.30  -4.26  -266.277791    2             
iter:   8  11:38:55  -7.01  -4.48  -266.277757    2             
iter:   9  11:40:01  -6.79  -4.51  -266.277755    2             
iter:  10  11:41:06  -8.00  -4.76  -266.277746    2             

Converged after 10 iterations.

Dipole moment: (31.920085, 29.078546, -1.043316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.141666
Potential:     +456.182758
External:        +0.000000
XC:            -124.943470
Entropy (-ST):   -0.541284
Local:          +10.895274
--------------------------
Free energy:   -266.548388
Extrapolated:  -266.277746

Fermi level: -3.18443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45669    0.23459
  0   295     -3.34885    0.20953
  0   296     -3.31567    0.19698
  0   297     -3.20812    0.13974

  1   294     -3.57943    0.24528
  1   295     -3.46832    0.23619
  1   296     -3.40795    0.22584
  1   297     -3.27737    0.17924



Forces in eV/Ang:
  0 Cu    0.00755    0.00553    0.04482
  1 Cu    0.00034   -0.00754    0.05012
  2 Cu   -0.00614    0.00249    0.03822
  3 Cu   -0.00311   -0.00455    0.04448
  4 Cu    0.03602    0.00287   -0.05070
  5 Cu   -0.01207    0.00245   -0.09053
  6 Cu    0.00191    0.01715   -0.01584
  7 Cu    0.00970   -0.00749   -0.07220
  8 Cu   -0.00582    0.00066   -0.00058
  9 Cu   -0.00532    0.00061    0.00292
 10 Cu   -0.00442   -0.00133   -0.00520
 11 Cu   -0.00407   -0.00031   -0.00324
 12 Cu   -0.00986   -0.00019   -0.00064
 13 Cu   -0.02696    0.01045    0.01934
 14 Cu   -0.00998   -0.00134    0.00374
 15 Cu   -0.01066   -0.00123   -0.00056
 16 Cu   -0.00139    0.01382    0.03386
 17 Cu   -0.00614    0.00333    0.04401
 18 Cu    0.00109    0.00575    0.05008
 19 Cu    0.01308    0.00146    0.03840
 20 Cu   -0.00092   -0.01679   -0.04662
 21 Cu   -0.01441    0.00838   -0.01001
 22 Cu    0.00456    0.01443   -0.00702
 23 Cu   -0.00416   -0.00262    0.00217
 24 Cu   -0.00353   -0.00122    0.00005
 25 Cu   -0.00342   -0.00078   -0.00192
 26 Cu   -0.00364   -0.00073   -0.00111
 27 Cu   -0.00631   -0.00130   -0.00268
 28 Cu   -0.00774    0.00095   -0.00128
 29 Cu   -0.00962   -0.00198   -0.00155
 30 Cu    0.00042   -0.00693    0.03867
 31 Cu    0.00482   -0.00616    0.02995
 32 Cu    0.00798    0.01525    0.02208
 33 Cu   -0.01660   -0.01226   -0.08510
 34 Cu   -0.00650    0.00090    0.00212
 35 Cu   -0.00499   -0.00201   -0.00127
 36 Cu   -0.01769    0.00520   -0.01093
 37 Cu   -0.00849    0.00065   -0.00310
 38 Cu    0.00057    0.00741    0.04905
 39 Cu   -0.00652   -0.00422    0.04091
 40 Cu   -0.00132   -0.00812   -0.03335
 41 Cu    0.01087   -0.04488    0.00632
 42 Cu    0.02428    0.04609   -0.05572
 43 Cu   -0.00199   -0.00087   -0.00218
 44 Cu   -0.00339   -0.00141   -0.00238
 45 Cu   -0.00671   -0.00250    0.00009
 46 Cu   -0.00550   -0.00545   -0.00408
 47 Cu   -0.00919   -0.00144   -0.00158
 48 H     0.00801   -0.01048    0.00166
 49 H     0.00669   -0.00049    0.03478
 50 H    -0.03352    0.00573    0.00234
 51 H    -0.00516   -0.00423   -0.01077
 52 H     0.16265   -0.07079   -0.01103
 53 H     0.00222   -0.00313    0.00293
 54 H     0.00883   -0.00629    0.01663
 55 H    -0.01358   -0.02024   -0.01523
 56 H    -0.00237   -0.00838   -0.01288
 57 H     0.00146   -0.00151   -0.00095
 58 H     0.00393   -0.00043    0.00472
 59 H     0.00312    0.00084   -0.00062
 60 H     0.00096    0.00092    0.00122
 61 H     0.00203    0.00003    0.00020
 62 H     0.00395    0.00437    0.02431
 63 H     0.00212    0.01084   -0.00803
 64 H    -0.00811    0.00752   -0.00193
 65 O    -0.02515    0.01184   -0.03467
 66 O     0.00734    0.00086   -0.00694
 67 O    -0.00174   -0.00560   -0.03393
 68 O     0.04992    0.03009    0.00841
 69 O    -0.00267   -0.00380   -0.00159
 70 O    -0.00412   -0.00087   -0.00101
 71 O    -0.00016    0.01005   -0.02274
 72 O    -0.00334   -0.01907   -0.00094

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176088    1.488357   14.196535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456192    3.711389   14.174714    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738021    1.481498   14.184055    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021188    3.708662   14.205881    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329038    4.453553   16.278591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008090    2.221785   16.323325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736916    4.452440   16.370391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431460    2.215865   16.296956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739172    5.916574   14.223927    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026584    8.156744   14.185718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307846    5.931233   14.196021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587615    8.158029   14.184714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601391    6.682935   16.284872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304637    8.901641   16.286158    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030436    6.673952   16.283733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291801    1.486686   14.199763    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600992    3.705389   14.189463    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165480    4.451518   16.276034    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570776    2.218316   16.270093    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172108    5.932997   14.196660    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452610    8.160323   14.180627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738511    8.887452   16.255831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449351    6.689793   16.282144    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165467    8.903631   16.259026    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303897    1.224857   20.057586    ( 0.0000,  0.0000,  0.0000)
  49 H      7.092162    2.075386   19.093987    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847735    2.098374   20.893399    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915623    4.299242   19.829391    ( 0.0000,  0.0000,  0.0000)
  52 H      3.217796    3.197898   17.350393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647454    3.572446   20.085348    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846585    4.734759   19.057142    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496976    1.298966   20.754626    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236204    3.453609   20.116983    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434754    5.902134   20.832891    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713226    6.631682   20.960459    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800919    8.684595   20.050751    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999848    8.754066   19.026113    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595654    7.829574   20.453570    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972794    8.462316   18.984672    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687655    5.592828   20.378981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600237    7.176578   20.577813    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486327    2.106211   19.999292    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883077    4.248107   19.578959    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098526    8.678116   19.941296    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866944    2.181693   21.042940    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015545    6.777884   21.074655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820567    8.698003   19.995028    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103580    4.475004   19.975191    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137175    6.374985   20.830785    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:50  -5.37   +inf  -266.281065    3             
iter:   2  11:43:56  -5.03  -3.49  -266.279885    2             
iter:   3  11:45:01  -5.93  -3.61  -266.278094    2             
iter:   4  11:46:07  -6.57  -4.39  -266.278022    2             
iter:   5  11:47:12  -7.59  -4.80  -266.278014    2             

Converged after 5 iterations.

Dipole moment: (31.922570, 29.081590, -1.042877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.975371
Potential:     +456.036078
External:        +0.000000
XC:            -124.972130
Entropy (-ST):   -0.541287
Local:          +10.904052
--------------------------
Free energy:   -266.548658
Extrapolated:  -266.278014

Fermi level: -3.18433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45658    0.23459
  0   295     -3.34877    0.20953
  0   296     -3.31558    0.19698
  0   297     -3.20804    0.13975

  1   294     -3.57937    0.24528
  1   295     -3.46825    0.23619
  1   296     -3.40786    0.22584
  1   297     -3.27729    0.17925



Forces in eV/Ang:
  0 Cu    0.00781    0.00559    0.04441
  1 Cu    0.00032   -0.00766    0.05011
  2 Cu   -0.00629    0.00266    0.03758
  3 Cu   -0.00294   -0.00464    0.04401
  4 Cu    0.03687    0.00257   -0.05164
  5 Cu   -0.01150    0.00242   -0.09106
  6 Cu    0.00114    0.01695   -0.01599
  7 Cu    0.00959   -0.00739   -0.07207
  8 Cu   -0.00800    0.00171    0.00006
  9 Cu   -0.00804    0.00142    0.00236
 10 Cu   -0.00492   -0.00228   -0.00964
 11 Cu   -0.00410    0.00012   -0.00694
 12 Cu   -0.00547    0.00023   -0.00139
 13 Cu   -0.03616    0.01521    0.02399
 14 Cu   -0.00658   -0.00296   -0.00231
 15 Cu   -0.00599   -0.00257   -0.00012
 16 Cu   -0.00157    0.01367    0.03363
 17 Cu   -0.00636    0.00349    0.04359
 18 Cu    0.00129    0.00570    0.04980
 19 Cu    0.01302    0.00157    0.03820
 20 Cu   -0.00162   -0.01646   -0.04702
 21 Cu   -0.01449    0.00806   -0.01046
 22 Cu    0.00383    0.01418   -0.00775
 23 Cu   -0.00549   -0.00222    0.00240
 24 Cu   -0.00335   -0.00194   -0.00219
 25 Cu   -0.00367   -0.00022   -0.00344
 26 Cu   -0.00471    0.00027   -0.00168
 27 Cu   -0.00413   -0.00305   -0.00296
 28 Cu   -0.00450   -0.00097   -0.00578
 29 Cu   -0.01196   -0.00213   -0.00381
 30 Cu    0.00033   -0.00682    0.03828
 31 Cu    0.00466   -0.00637    0.02941
 32 Cu    0.00732    0.01535    0.02197
 33 Cu   -0.01688   -0.01265   -0.08542
 34 Cu   -0.00487   -0.00016   -0.00043
 35 Cu   -0.00309   -0.00303   -0.00045
 36 Cu   -0.02497    0.00916   -0.01842
 37 Cu   -0.00480    0.00113   -0.00827
 38 Cu    0.00056    0.00729    0.04834
 39 Cu   -0.00622   -0.00417    0.04045
 40 Cu   -0.00135   -0.00781   -0.03431
 41 Cu    0.01145   -0.04461    0.00612
 42 Cu    0.02496    0.04602   -0.05624
 43 Cu   -0.00115   -0.00223   -0.00072
 44 Cu   -0.00323   -0.00198   -0.00372
 45 Cu   -0.00780   -0.00556   -0.00306
 46 Cu   -0.00651   -0.00922   -0.00554
 47 Cu   -0.01280   -0.00129   -0.00520
 48 H     0.00180   -0.00253   -0.00031
 49 H    -0.00333   -0.00025    0.00948
 50 H    -0.00705    0.00552   -0.00225
 51 H    -0.00160   -0.00584   -0.01370
 52 H     0.16115   -0.06943   -0.01149
 53 H     0.00404    0.00044    0.00135
 54 H     0.00482   -0.00099    0.00278
 55 H    -0.00316    0.00036   -0.00836
 56 H    -0.00046   -0.00900   -0.01346
 57 H     0.00133   -0.00277   -0.00113
 58 H     0.00157   -0.00167    0.00415
 59 H     0.00015    0.00046   -0.00065
 60 H     0.00127    0.00161    0.00038
 61 H     0.00214    0.00058   -0.00163
 62 H     0.00115   -0.00014    0.00383
 63 H    -0.00116    0.00375   -0.01197
 64 H    -0.00545   -0.00079   -0.00032
 65 O    -0.01942    0.00900   -0.02288
 66 O     0.00852    0.00594    0.00800
 67 O     0.00035   -0.00098   -0.02240
 68 O     0.03241    0.02110    0.00909
 69 O    -0.00179    0.00140   -0.00220
 70 O    -0.00056    0.00002    0.00195
 71 O    -0.00091    0.01047   -0.01360
 72 O    -0.00359   -0.01397   -0.00109

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175953    1.488349   14.196512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456072    3.711392   14.174728    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737937    1.481427   14.183870    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021114    3.708640   14.205789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328920    4.453500   16.278551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007511    2.221920   16.323596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736773    4.452357   16.370427    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431266    2.215739   16.296854    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739089    5.916500   14.223980    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026532    8.156678   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307790    5.931198   14.195958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587539    8.157990   14.184675    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601316    6.682834   16.284811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304546    8.901560   16.286068    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030245    6.673844   16.283680    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291712    1.486654   14.199737    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600948    3.705316   14.189447    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165095    4.451605   16.275760    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570630    2.218278   16.269954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172094    5.932936   14.196646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452557    8.160262   14.180559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738387    8.887309   16.255771    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449250    6.689619   16.282053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165256    8.903549   16.258928    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304002    1.224716   20.057562    ( 0.0000,  0.0000,  0.0000)
  49 H      7.092046    2.075318   19.094424    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847379    2.098464   20.893465    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915466    4.299458   19.829530    ( 0.0000,  0.0000,  0.0000)
  52 H      3.219601    3.196380   17.349850    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647327    3.572440   20.085417    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846516    4.734690   19.057302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496802    1.298848   20.754409    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236084    3.453732   20.116943    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434799    5.902200   20.832857    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713329    6.631829   20.960560    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800925    8.684617   20.050726    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999866    8.754075   19.026126    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595687    7.829554   20.453587    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972846    8.462330   18.984894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687734    5.593047   20.378978    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600240    7.176748   20.577863    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485895    2.106364   19.998772    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883115    4.248530   19.579335    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098527    8.678069   19.940761    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867677    2.182188   21.043121    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015579    6.778000   21.074647    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820516    8.698008   19.995038    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103313    4.475250   19.974896    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137318    6.374834   20.830782    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:54  -4.92   +inf  -266.286607    3             
iter:   2  11:52:59  -4.59  -3.27  -266.283595    2             
iter:   3  11:54:05  -5.48  -3.40  -266.278549    2             
iter:   4  11:55:10  -6.36  -4.24  -266.278444    2             
iter:   5  11:56:15  -7.13  -4.59  -266.278418    2             
iter:   6  11:57:21  -7.14  -4.50  -266.278409    2             
iter:   7  11:58:26  -7.76  -4.76  -266.278411    2             

Converged after 7 iterations.

Dipole moment: (31.924841, 29.091769, -1.043362) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.057703
Potential:     +456.125875
External:        +0.000000
XC:            -124.977023
Entropy (-ST):   -0.541251
Local:          +10.901066
--------------------------
Free energy:   -266.549036
Extrapolated:  -266.278411

Fermi level: -3.18416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45648    0.23460
  0   295     -3.34859    0.20953
  0   296     -3.31531    0.19694
  0   297     -3.20782    0.13972

  1   294     -3.57918    0.24528
  1   295     -3.46814    0.23620
  1   296     -3.40771    0.22585
  1   297     -3.27728    0.17933



Forces in eV/Ang:
  0 Cu    0.00710    0.00517    0.04579
  1 Cu    0.00023   -0.00693    0.05129
  2 Cu   -0.00609    0.00207    0.03898
  3 Cu   -0.00341   -0.00408    0.04531
  4 Cu    0.03624    0.00335   -0.05064
  5 Cu   -0.01213    0.00208   -0.09037
  6 Cu    0.00140    0.01746   -0.01533
  7 Cu    0.00965   -0.00766   -0.07094
  8 Cu   -0.00699    0.00055    0.00112
  9 Cu   -0.00629    0.00042    0.00374
 10 Cu   -0.00392   -0.00254   -0.00607
 11 Cu   -0.00373   -0.00085   -0.00465
 12 Cu   -0.00723   -0.00052    0.00159
 13 Cu   -0.03038    0.01121    0.02399
 14 Cu   -0.00900   -0.00005    0.00218
 15 Cu   -0.01142   -0.00404    0.00127
 16 Cu   -0.00108    0.01420    0.03506
 17 Cu   -0.00573    0.00284    0.04504
 18 Cu    0.00073    0.00619    0.05126
 19 Cu    0.01302    0.00097    0.03968
 20 Cu   -0.00120   -0.01719   -0.04627
 21 Cu   -0.01464    0.00837   -0.00986
 22 Cu    0.00421    0.01449   -0.00768
 23 Cu   -0.00439   -0.00220    0.00219
 24 Cu   -0.00362   -0.00085    0.00038
 25 Cu   -0.00422   -0.00037   -0.00203
 26 Cu   -0.00481    0.00031   -0.00026
 27 Cu   -0.00600   -0.00106    0.00048
 28 Cu   -0.00681    0.00098   -0.00125
 29 Cu   -0.01077   -0.00077    0.00096
 30 Cu    0.00084   -0.00730    0.03963
 31 Cu    0.00525   -0.00569    0.03067
 32 Cu    0.00767    0.01500    0.02266
 33 Cu   -0.01665   -0.01202   -0.08537
 34 Cu   -0.00693    0.00008    0.00348
 35 Cu   -0.00534   -0.00316   -0.00027
 36 Cu   -0.02139    0.00607   -0.01179
 37 Cu   -0.00656    0.00024   -0.00370
 38 Cu    0.00063    0.00779    0.04975
 39 Cu   -0.00687   -0.00474    0.04195
 40 Cu   -0.00135   -0.00850   -0.03399
 41 Cu    0.01090   -0.04538    0.00673
 42 Cu    0.02464    0.04623   -0.05625
 43 Cu   -0.00184   -0.00098   -0.00172
 44 Cu   -0.00298   -0.00109   -0.00185
 45 Cu   -0.00691   -0.00478    0.00124
 46 Cu   -0.00591   -0.00771   -0.00072
 47 Cu   -0.01151   -0.00069   -0.00146
 48 H    -0.00735    0.01288   -0.00226
 49 H    -0.02027   -0.00242   -0.03207
 50 H     0.03440    0.00130   -0.00851
 51 H     0.00357   -0.00609   -0.01539
 52 H     0.16325   -0.06897   -0.00992
 53 H     0.00679    0.00648   -0.00028
 54 H    -0.00173    0.00474   -0.02078
 55 H     0.01103    0.03556    0.00392
 56 H     0.00030   -0.00847   -0.01248
 57 H     0.00049   -0.00111   -0.00072
 58 H    -0.00160   -0.00224    0.00344
 59 H    -0.00166    0.00082   -0.00057
 60 H     0.00144    0.00171    0.00049
 61 H     0.00232    0.00172   -0.00272
 62 H    -0.00350   -0.00752   -0.02879
 63 H    -0.00562   -0.00435   -0.01600
 64 H     0.00229   -0.01146    0.00353
 65 O     0.02694   -0.01252    0.03865
 66 O    -0.00371    0.00067    0.00074
 67 O     0.00359    0.00815    0.02835
 68 O    -0.05151   -0.02674    0.00024
 69 O     0.00464    0.00137   -0.00144
 70 O     0.00380    0.00186    0.00373
 71 O     0.00730   -0.00961    0.02134
 72 O    -0.00769    0.01585    0.00140

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175938    1.488347   14.196513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456060    3.711391   14.174732    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737930    1.481417   14.183853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021107    3.708636   14.205780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328906    4.453493   16.278552    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007448    2.221931   16.323631    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736754    4.452352   16.370436    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431236    2.215720   16.296846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739080    5.916492   14.223986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026525    8.156672   14.185684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307782    5.931194   14.195953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587529    8.157987   14.184673    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601305    6.682825   16.284812    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304533    8.901553   16.286064    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030223    6.673834   16.283682    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291699    1.486650   14.199740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600940    3.705306   14.189446    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165052    4.451611   16.275736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570612    2.218271   16.269943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172091    5.932930   14.196643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452552    8.160256   14.180554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738374    8.887291   16.255770    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449239    6.689599   16.282052    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165232    8.903541   16.258922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303988    1.224740   20.057553    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091986    2.075305   19.094361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847452    2.098465   20.893455    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915462    4.299482   19.829541    ( 0.0000,  0.0000,  0.0000)
  52 H      3.219808    3.196207   17.349790    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647319    3.572455   20.085420    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846490    4.734699   19.057257    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496822    1.298929   20.754417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236073    3.453747   20.116941    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434802    5.902210   20.832854    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713332    6.631844   20.960570    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800919    8.684620   20.050723    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999868    8.754077   19.026126    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595691    7.829555   20.453585    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972839    8.462312   18.984830    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687731    5.593048   20.378966    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600260    7.176737   20.577879    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485952    2.106332   19.998858    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883093    4.248572   19.579377    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098536    8.678087   19.940821    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867562    2.182133   21.043123    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015598    6.778019   21.074647    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820523    8.698013   19.995046    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103299    4.475236   19.974946    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137326    6.374887   20.830787    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:59  -5.99   +inf  -266.279260    2             
iter:   2  12:02:04  -5.66  -3.81  -266.278910    2             
iter:   3  12:03:10  -6.55  -3.93  -266.278513    2             
iter:   4  12:04:15  -7.63  -4.85  -266.278501    2             

Converged after 4 iterations.

Dipole moment: (31.924432, 29.093189, -1.044161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.138444
Potential:     +456.200998
External:        +0.000000
XC:            -124.964801
Entropy (-ST):   -0.541231
Local:          +10.894362
--------------------------
Free energy:   -266.549116
Extrapolated:  -266.278501

Fermi level: -3.18428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45663    0.23460
  0   295     -3.34867    0.20952
  0   296     -3.31539    0.19692
  0   297     -3.20793    0.13971

  1   294     -3.57928    0.24528
  1   295     -3.46828    0.23620
  1   296     -3.40782    0.22585
  1   297     -3.27746    0.17936



Forces in eV/Ang:
  0 Cu    0.00765    0.00550    0.04661
  1 Cu    0.00027   -0.00741    0.05202
  2 Cu   -0.00614    0.00249    0.03967
  3 Cu   -0.00300   -0.00445    0.04618
  4 Cu    0.03620    0.00275   -0.04969
  5 Cu   -0.01195    0.00233   -0.08917
  6 Cu    0.00150    0.01686   -0.01468
  7 Cu    0.00971   -0.00766   -0.07070
  8 Cu   -0.00733    0.00064    0.00093
  9 Cu   -0.00710    0.00055    0.00451
 10 Cu   -0.00516   -0.00192   -0.00558
 11 Cu   -0.00425   -0.00044   -0.00337
 12 Cu   -0.00725   -0.00082    0.00708
 13 Cu   -0.03229    0.01347    0.03046
 14 Cu   -0.00616   -0.00153    0.00352
 15 Cu   -0.00987   -0.00614    0.00353
 16 Cu   -0.00150    0.01388    0.03549
 17 Cu   -0.00621    0.00329    0.04543
 18 Cu    0.00116    0.00586    0.05179
 19 Cu    0.01303    0.00142    0.04011
 20 Cu   -0.00143   -0.01652   -0.04521
 21 Cu   -0.01467    0.00827   -0.00888
 22 Cu    0.00426    0.01412   -0.00588
 23 Cu   -0.00527   -0.00235    0.00286
 24 Cu   -0.00375   -0.00168    0.00004
 25 Cu   -0.00320   -0.00080   -0.00070
 26 Cu   -0.00398   -0.00011    0.00054
 27 Cu   -0.00508   -0.00193    0.00497
 28 Cu   -0.00502    0.00078    0.00401
 29 Cu   -0.00995   -0.00228    0.00407
 30 Cu    0.00034   -0.00696    0.04024
 31 Cu    0.00481   -0.00609    0.03146
 32 Cu    0.00739    0.01526    0.02377
 33 Cu   -0.01675   -0.01245   -0.08326
 34 Cu   -0.00576    0.00017    0.00275
 35 Cu   -0.00441   -0.00249    0.00041
 36 Cu   -0.02426    0.00768   -0.01001
 37 Cu   -0.00696    0.00074    0.00205
 38 Cu    0.00064    0.00747    0.05032
 39 Cu   -0.00639   -0.00436    0.04240
 40 Cu   -0.00140   -0.00807   -0.03243
 41 Cu    0.01114   -0.04479    0.00763
 42 Cu    0.02458    0.04596   -0.05424
 43 Cu   -0.00219   -0.00146   -0.00012
 44 Cu   -0.00388   -0.00164   -0.00110
 45 Cu   -0.00876   -0.00334    0.00561
 46 Cu   -0.00803   -0.00703    0.00217
 47 Cu   -0.01194   -0.00161    0.00412
 48 H    -0.00624    0.01127   -0.00132
 49 H    -0.01667   -0.00249   -0.02578
 50 H     0.02826    0.00101   -0.00817
 51 H     0.00315   -0.00632   -0.01519
 52 H     0.16306   -0.06880   -0.00932
 53 H     0.00661    0.00609    0.00019
 54 H    -0.00101    0.00349   -0.01688
 55 H     0.00825    0.03038    0.00264
 56 H     0.00056   -0.00851   -0.01242
 57 H     0.00043   -0.00115   -0.00080
 58 H    -0.00170   -0.00245    0.00296
 59 H    -0.00118    0.00080   -0.00071
 60 H     0.00129    0.00169    0.00053
 61 H     0.00230    0.00178   -0.00243
 62 H    -0.00294   -0.00645   -0.02329
 63 H    -0.00519   -0.00366   -0.01550
 64 H     0.00123   -0.00963    0.00292
 65 O     0.02644   -0.01421    0.04444
 66 O    -0.00140    0.00153    0.00117
 67 O     0.00494    0.00648    0.03171
 68 O    -0.05752   -0.03008   -0.00173
 69 O     0.00476   -0.00088   -0.00224
 70 O     0.00327    0.00020    0.00065
 71 O     0.00572   -0.01043    0.02443
 72 O    -0.00768    0.01734    0.00112

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175906    1.488341   14.196513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456033    3.711389   14.174742    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737911    1.481399   14.183819    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021090    3.708628   14.205765    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328879    4.453477   16.278568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007319    2.221958   16.323716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736723    4.452338   16.370456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431179    2.215676   16.296834    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739062    5.916476   14.223999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026512    8.156658   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307769    5.931185   14.195945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587511    8.157979   14.184671    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601286    6.682805   16.284823    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304512    8.901539   16.286067    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030182    6.673811   16.283694    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291676    1.486642   14.199745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600926    3.705289   14.189446    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164959    4.451628   16.275692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570576    2.218260   16.269936    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172086    5.932917   14.196642    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452539    8.160243   14.180546    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738342    8.887259   16.255780    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449211    6.689560   16.282056    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165181    8.903523   16.258922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303964    1.224786   20.057537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091875    2.075280   19.094249    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847584    2.098466   20.893436    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915453    4.299529   19.829563    ( 0.0000,  0.0000,  0.0000)
  52 H      3.220222    3.195860   17.349670    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647303    3.572486   20.085427    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846439    4.734715   19.057175    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496856    1.299081   20.754430    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236052    3.453778   20.116936    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434809    5.902231   20.832847    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713337    6.631874   20.960588    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800909    8.684626   20.050717    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999873    8.754081   19.026128    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595700    7.829556   20.453582    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972827    8.462277   18.984715    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687725    5.593052   20.378942    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600298    7.176719   20.577910    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486065    2.106264   19.999043    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883055    4.248661   19.579462    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098557    8.678121   19.940948    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867318    2.182013   21.043122    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015636    6.778051   21.074646    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820535    8.698020   19.995054    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103266    4.475204   19.975054    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137342    6.374997   20.830797    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:55  -5.81   +inf  -266.279617    2             
iter:   2  12:09:01  -5.46  -3.70  -266.279392    2             
iter:   3  12:10:06  -6.36  -3.83  -266.278629    2             
iter:   4  12:11:12  -7.28  -4.67  -266.278632    2             
iter:   5  12:12:17  -7.99  -5.00  -266.278644    2             

Converged after 5 iterations.

Dipole moment: (31.923843, 29.095633, -1.044550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.159413
Potential:     +456.216089
External:        +0.000000
XC:            -124.958028
Entropy (-ST):   -0.541229
Local:          +10.893322
--------------------------
Free energy:   -266.549259
Extrapolated:  -266.278644

Fermi level: -3.18451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45686    0.23460
  0   295     -3.34892    0.20952
  0   296     -3.31561    0.19692
  0   297     -3.20818    0.13973

  1   294     -3.57950    0.24528
  1   295     -3.46851    0.23620
  1   296     -3.40805    0.22585
  1   297     -3.27771    0.17937



Forces in eV/Ang:
  0 Cu    0.00760    0.00542    0.04688
  1 Cu    0.00027   -0.00734    0.05242
  2 Cu   -0.00612    0.00244    0.04004
  3 Cu   -0.00304   -0.00438    0.04654
  4 Cu    0.03638    0.00284   -0.04940
  5 Cu   -0.01194    0.00231   -0.08905
  6 Cu    0.00123    0.01684   -0.01435
  7 Cu    0.00978   -0.00759   -0.07022
  8 Cu   -0.00735    0.00053    0.00182
  9 Cu   -0.00682    0.00017    0.00505
 10 Cu   -0.00445   -0.00234   -0.00538
 11 Cu   -0.00379   -0.00092   -0.00379
 12 Cu   -0.00685   -0.00048    0.00531
 13 Cu   -0.03107    0.01206    0.02783
 14 Cu   -0.00814    0.00007    0.00318
 15 Cu   -0.01154   -0.00512    0.00276
 16 Cu   -0.00148    0.01392    0.03599
 17 Cu   -0.00619    0.00324    0.04588
 18 Cu    0.00113    0.00595    0.05227
 19 Cu    0.01302    0.00134    0.04056
 20 Cu   -0.00151   -0.01654   -0.04514
 21 Cu   -0.01471    0.00821   -0.00881
 22 Cu    0.00401    0.01418   -0.00625
 23 Cu   -0.00480   -0.00215    0.00317
 24 Cu   -0.00363   -0.00099    0.00104
 25 Cu   -0.00378   -0.00055   -0.00052
 26 Cu   -0.00446    0.00049    0.00110
 27 Cu   -0.00554   -0.00131    0.00417
 28 Cu   -0.00590    0.00090    0.00224
 29 Cu   -0.01053   -0.00125    0.00356
 30 Cu    0.00038   -0.00702    0.04060
 31 Cu    0.00483   -0.00605    0.03182
 32 Cu    0.00725    0.01520    0.02389
 33 Cu   -0.01669   -0.01255   -0.08355
 34 Cu   -0.00627    0.00008    0.00388
 35 Cu   -0.00501   -0.00326    0.00084
 36 Cu   -0.02251    0.00674   -0.00936
 37 Cu   -0.00619    0.00050    0.00073
 38 Cu    0.00065    0.00753    0.05072
 39 Cu   -0.00639   -0.00439    0.04277
 40 Cu   -0.00143   -0.00801   -0.03269
 41 Cu    0.01123   -0.04490    0.00766
 42 Cu    0.02486    0.04595   -0.05467
 43 Cu   -0.00201   -0.00113   -0.00003
 44 Cu   -0.00346   -0.00112   -0.00049
 45 Cu   -0.00787   -0.00466    0.00417
 46 Cu   -0.00680   -0.00771    0.00251
 47 Cu   -0.01175   -0.00101    0.00303
 48 H    -0.00305    0.00612   -0.00047
 49 H    -0.01042   -0.00210   -0.01127
 50 H     0.01349    0.00208   -0.00579
 51 H     0.00154   -0.00616   -0.01442
 52 H     0.16370   -0.06911   -0.00927
 53 H     0.00565    0.00382    0.00082
 54 H     0.00119    0.00135   -0.00911
 55 H     0.00313    0.01845   -0.00107
 56 H    -0.00000   -0.00829   -0.01218
 57 H     0.00053   -0.00101   -0.00070
 58 H    -0.00092   -0.00206    0.00316
 59 H    -0.00011    0.00077   -0.00059
 60 H     0.00113    0.00155    0.00128
 61 H     0.00198    0.00115   -0.00162
 62 H    -0.00145   -0.00404   -0.01273
 63 H    -0.00356   -0.00056   -0.01359
 64 H    -0.00120   -0.00564    0.00191
 65 O     0.01492   -0.00936    0.02659
 66 O     0.00018    0.00142   -0.00009
 67 O     0.00351    0.00415    0.01803
 68 O    -0.03544   -0.01739    0.00028
 69 O     0.00380   -0.00055   -0.00212
 70 O     0.00192   -0.00002    0.00034
 71 O     0.00449   -0.00603    0.01392
 72 O    -0.00626    0.00973    0.00104

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175857    1.488333   14.196515    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455992    3.711385   14.174759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737882    1.481370   14.183767    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021065    3.708615   14.205743    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328838    4.453453   16.278594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007119    2.221999   16.323849    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736674    4.452320   16.370488    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431089    2.215609   16.296816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739033    5.916450   14.224022    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026492    8.156637   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307749    5.931171   14.195935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587483    8.157967   14.184670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601257    6.682774   16.284844    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304480    8.901516   16.286074    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030118    6.673776   16.283715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291639    1.486629   14.199754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600904    3.705260   14.189448    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164816    4.451654   16.275629    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570522    2.218243   16.269927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172077    5.932898   14.196643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452519    8.160224   14.180536    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738295    8.887208   16.255796    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449169    6.689500   16.282068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165103    8.903495   16.258927    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303936    1.224839   20.057516    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091725    2.075242   19.094125    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847739    2.098471   20.893414    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915434    4.299603   19.829600    ( 0.0000,  0.0000,  0.0000)
  52 H      3.220864    3.195323   17.349485    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647276    3.572526   20.085440    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846366    4.734731   19.057076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496890    1.299275   20.754438    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236018    3.453827   20.116930    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434819    5.902264   20.832836    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713348    6.631921   20.960616    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800896    8.684635   20.050708    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999880    8.754086   19.026133    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595713    7.829556   20.453580    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972813    8.462232   18.984573    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687721    5.593068   20.378912    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600348    7.176706   20.577953    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486206    2.106170   19.999287    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883004    4.248797   19.579591    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098588    8.678164   19.941111    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866995    2.181861   21.043125    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015693    6.778098   21.074643    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820550    8.698028   19.995062    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103210    4.475167   19.975197    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137370    6.375147   20.830811    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:52  -5.64   +inf  -266.280242    2             
iter:   2  12:15:58  -5.30  -3.63  -266.279892    2             
iter:   3  12:17:03  -6.23  -3.75  -266.278809    2             
iter:   4  12:18:09  -7.21  -4.75  -266.278811    2             
iter:   5  12:19:14  -7.84  -4.97  -266.278825    2             

Converged after 5 iterations.

Dipole moment: (31.922952, 29.099582, -1.045026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.202366
Potential:     +456.249432
External:        +0.000000
XC:            -124.948144
Entropy (-ST):   -0.541223
Local:          +10.892865
--------------------------
Free energy:   -266.549437
Extrapolated:  -266.278825

Fermi level: -3.18482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45720    0.23460
  0   295     -3.34924    0.20953
  0   296     -3.31591    0.19692
  0   297     -3.20851    0.13974

  1   294     -3.57982    0.24528
  1   295     -3.46885    0.23620
  1   296     -3.40837    0.22585
  1   297     -3.27807    0.17940



Forces in eV/Ang:
  0 Cu    0.00791    0.00545    0.04697
  1 Cu    0.00032   -0.00747    0.05251
  2 Cu   -0.00615    0.00250    0.04004
  3 Cu   -0.00278   -0.00447    0.04661
  4 Cu    0.03647    0.00267   -0.04927
  5 Cu   -0.01185    0.00238   -0.08884
  6 Cu    0.00118    0.01652   -0.01427
  7 Cu    0.00992   -0.00764   -0.07032
  8 Cu   -0.00731    0.00053    0.00176
  9 Cu   -0.00698    0.00017    0.00514
 10 Cu   -0.00471   -0.00217   -0.00516
 11 Cu   -0.00377   -0.00082   -0.00349
 12 Cu   -0.00667   -0.00046    0.00632
 13 Cu   -0.03078    0.01243    0.02880
 14 Cu   -0.00779   -0.00004    0.00339
 15 Cu   -0.01159   -0.00529    0.00310
 16 Cu   -0.00175    0.01386    0.03591
 17 Cu   -0.00649    0.00338    0.04574
 18 Cu    0.00140    0.00592    0.05220
 19 Cu    0.01302    0.00147    0.04046
 20 Cu   -0.00176   -0.01630   -0.04500
 21 Cu   -0.01476    0.00821   -0.00877
 22 Cu    0.00388    0.01402   -0.00575
 23 Cu   -0.00491   -0.00211    0.00319
 24 Cu   -0.00357   -0.00115    0.00086
 25 Cu   -0.00343   -0.00058   -0.00010
 26 Cu   -0.00420    0.00045    0.00138
 27 Cu   -0.00528   -0.00127    0.00497
 28 Cu   -0.00525    0.00097    0.00323
 29 Cu   -0.00990   -0.00153    0.00407
 30 Cu    0.00009   -0.00695    0.04064
 31 Cu    0.00451   -0.00617    0.03190
 32 Cu    0.00696    0.01533    0.02423
 33 Cu   -0.01677   -0.01270   -0.08291
 34 Cu   -0.00592    0.00011    0.00369
 35 Cu   -0.00478   -0.00304    0.00090
 36 Cu   -0.02287    0.00703   -0.00898
 37 Cu   -0.00630    0.00063    0.00187
 38 Cu    0.00064    0.00749    0.05061
 39 Cu   -0.00609   -0.00428    0.04260
 40 Cu   -0.00147   -0.00784   -0.03225
 41 Cu    0.01146   -0.04478    0.00781
 42 Cu    0.02500    0.04585   -0.05413
 43 Cu   -0.00217   -0.00110    0.00039
 44 Cu   -0.00374   -0.00117   -0.00019
 45 Cu   -0.00837   -0.00431    0.00480
 46 Cu   -0.00757   -0.00728    0.00293
 47 Cu   -0.01177   -0.00132    0.00400
 48 H     0.00087    0.00003    0.00092
 49 H    -0.00270   -0.00155    0.00669
 50 H    -0.00474    0.00322   -0.00300
 51 H    -0.00056   -0.00603   -0.01340
 52 H     0.16512   -0.06979   -0.00924
 53 H     0.00458    0.00108    0.00185
 54 H     0.00383   -0.00128    0.00065
 55 H    -0.00363    0.00334   -0.00590
 56 H    -0.00067   -0.00824   -0.01196
 57 H     0.00069   -0.00108   -0.00063
 58 H     0.00009   -0.00162    0.00327
 59 H     0.00070    0.00079   -0.00047
 60 H     0.00114    0.00148    0.00145
 61 H     0.00201    0.00107   -0.00087
 62 H     0.00047   -0.00096    0.00056
 63 H    -0.00159    0.00317   -0.01139
 64 H    -0.00430   -0.00048    0.00048
 65 O     0.00194   -0.00379    0.00941
 66 O     0.00332    0.00124   -0.00091
 67 O     0.00265    0.00121    0.00500
 68 O    -0.01283   -0.00434    0.00146
 69 O     0.00223   -0.00146   -0.00229
 70 O     0.00086   -0.00064   -0.00107
 71 O     0.00289   -0.00086    0.00421
 72 O    -0.00492    0.00141    0.00014

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175787    1.488322   14.196519    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455932    3.711379   14.174787    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737841    1.481330   14.183696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021029    3.708597   14.205713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328781    4.453419   16.278636    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006836    2.222057   16.324043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736603    4.452296   16.370536    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430957    2.215513   16.296793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738991    5.916414   14.224055    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026464    8.156608   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307720    5.931151   14.195924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587443    8.157951   14.184672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601215    6.682731   16.284879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304435    8.901485   16.286090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030029    6.673725   16.283749    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291589    1.486611   14.199769    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600872    3.705218   14.189453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164612    4.451692   16.275543    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570446    2.218219   16.269922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172064    5.932872   14.196646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452489    8.160198   14.180524    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738225    8.887134   16.255823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449107    6.689413   16.282089    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164992    8.903453   16.258940    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303919    1.224881   20.057494    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091555    2.075190   19.094049    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847858    2.098483   20.893397    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915395    4.299709   19.829658    ( 0.0000,  0.0000,  0.0000)
  52 H      3.221785    3.194552   17.349221    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647231    3.572569   20.085465    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846277    4.734739   19.056989    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496901    1.299469   20.754424    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235966    3.453897   20.116922    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434834    5.902311   20.832822    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713369    6.631990   20.960657    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800883    8.684648   20.050695    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999890    8.754093   19.026142    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595730    7.829555   20.453582    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972804    8.462184   18.984446    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687726    5.593112   20.378882    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600403    7.176716   20.578008    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486336    2.106064   19.999541    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882947    4.248994   19.579770    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098628    8.678209   19.941271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866655    2.181713   21.043135    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015766    6.778161   21.074637    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820563    8.698036   19.995065    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103120    4.475140   19.975346    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137419    6.375318   20.830828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:53  -5.44   +inf  -266.281268    2             
iter:   2  12:24:59  -5.11  -3.54  -266.280668    2             
iter:   3  12:26:04  -6.03  -3.66  -266.279031    2             
iter:   4  12:27:09  -6.90  -4.66  -266.279025    2             
iter:   5  12:28:15  -7.76  -4.87  -266.279036    2             

Converged after 5 iterations.

Dipole moment: (31.921876, 29.105078, -1.045161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.199605
Potential:     +456.241408
External:        +0.000000
XC:            -124.943339
Entropy (-ST):   -0.541225
Local:          +10.893112
--------------------------
Free energy:   -266.549649
Extrapolated:  -266.279036

Fermi level: -3.18504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45742    0.23460
  0   295     -3.34948    0.20953
  0   296     -3.31613    0.19692
  0   297     -3.20877    0.13976

  1   294     -3.58005    0.24528
  1   295     -3.46908    0.23620
  1   296     -3.40860    0.22585
  1   297     -3.27834    0.17942



Forces in eV/Ang:
  0 Cu    0.00798    0.00544    0.04672
  1 Cu    0.00035   -0.00750    0.05228
  2 Cu   -0.00615    0.00251    0.03981
  3 Cu   -0.00272   -0.00449    0.04636
  4 Cu    0.03650    0.00270   -0.04951
  5 Cu   -0.01191    0.00235   -0.08914
  6 Cu    0.00111    0.01646   -0.01446
  7 Cu    0.00997   -0.00765   -0.07069
  8 Cu   -0.00709    0.00048    0.00166
  9 Cu   -0.00685    0.00011    0.00491
 10 Cu   -0.00462   -0.00213   -0.00504
 11 Cu   -0.00357   -0.00080   -0.00352
 12 Cu   -0.00679   -0.00020    0.00496
 13 Cu   -0.03094    0.01246    0.02780
 14 Cu   -0.00788   -0.00007    0.00250
 15 Cu   -0.01099   -0.00476    0.00258
 16 Cu   -0.00182    0.01383    0.03574
 17 Cu   -0.00657    0.00339    0.04558
 18 Cu    0.00148    0.00592    0.05196
 19 Cu    0.01304    0.00147    0.04020
 20 Cu   -0.00184   -0.01627   -0.04534
 21 Cu   -0.01478    0.00821   -0.00907
 22 Cu    0.00380    0.01398   -0.00591
 23 Cu   -0.00477   -0.00207    0.00299
 24 Cu   -0.00351   -0.00102    0.00076
 25 Cu   -0.00330   -0.00058   -0.00008
 26 Cu   -0.00411    0.00044    0.00120
 27 Cu   -0.00549   -0.00107    0.00380
 28 Cu   -0.00556    0.00097    0.00202
 29 Cu   -0.00965   -0.00136    0.00315
 30 Cu    0.00002   -0.00694    0.04039
 31 Cu    0.00442   -0.00618    0.03166
 32 Cu    0.00684    0.01534    0.02407
 33 Cu   -0.01682   -0.01274   -0.08312
 34 Cu   -0.00599    0.00019    0.00362
 35 Cu   -0.00488   -0.00288    0.00062
 36 Cu   -0.02240    0.00702   -0.01005
 37 Cu   -0.00628    0.00069    0.00051
 38 Cu    0.00063    0.00749    0.05040
 39 Cu   -0.00603   -0.00425    0.04237
 40 Cu   -0.00153   -0.00784   -0.03247
 41 Cu    0.01152   -0.04480    0.00756
 42 Cu    0.02507    0.04582   -0.05436
 43 Cu   -0.00231   -0.00092    0.00015
 44 Cu   -0.00378   -0.00099   -0.00020
 45 Cu   -0.00822   -0.00429    0.00375
 46 Cu   -0.00737   -0.00712    0.00199
 47 Cu   -0.01134   -0.00133    0.00272
 48 H     0.00476   -0.00611    0.00229
 49 H     0.00432   -0.00107    0.02356
 50 H    -0.02252    0.00439   -0.00013
 51 H    -0.00237   -0.00575   -0.01227
 52 H     0.16734   -0.07095   -0.00944
 53 H     0.00338   -0.00171    0.00293
 54 H     0.00625   -0.00370    0.00986
 55 H    -0.01022   -0.01141   -0.01063
 56 H    -0.00142   -0.00797   -0.01159
 57 H     0.00094   -0.00120   -0.00056
 58 H     0.00122   -0.00108    0.00346
 59 H     0.00159    0.00081   -0.00032
 60 H     0.00120    0.00142    0.00137
 61 H     0.00191    0.00070    0.00011
 62 H     0.00235    0.00195    0.01309
 63 H     0.00042    0.00692   -0.00909
 64 H    -0.00715    0.00450   -0.00078
 65 O    -0.01143    0.00166   -0.00855
 66 O     0.00616    0.00129   -0.00123
 67 O     0.00166   -0.00143   -0.00871
 68 O     0.01109    0.00959    0.00281
 69 O     0.00078   -0.00145   -0.00229
 70 O    -0.00033   -0.00095   -0.00163
 71 O     0.00115    0.00435   -0.00582
 72 O    -0.00337   -0.00705   -0.00056

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175783    1.488321   14.196520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455929    3.711378   14.174788    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737839    1.481328   14.183692    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021027    3.708596   14.205711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328778    4.453417   16.278638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006820    2.222060   16.324053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736599    4.452294   16.370538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430950    2.215507   16.296792    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738989    5.916412   14.224057    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026462    8.156606   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307719    5.931150   14.195924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587441    8.157950   14.184673    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601213    6.682728   16.284881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304433    8.901483   16.286090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030024    6.673723   16.283751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291586    1.486610   14.199770    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600871    3.705216   14.189454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164601    4.451694   16.275538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570442    2.218218   16.269921    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172063    5.932870   14.196647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452488    8.160196   14.180524    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738221    8.887130   16.255824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449104    6.689408   16.282090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164985    8.903451   16.258941    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303922    1.224877   20.057494    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091553    2.075188   19.094064    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847845    2.098485   20.893399    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915391    4.299715   19.829663    ( 0.0000,  0.0000,  0.0000)
  52 H      3.221839    3.194508   17.349206    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647227    3.572568   20.085467    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846275    4.734737   19.056994    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496895    1.299464   20.754418    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235962    3.453902   20.116922    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434835    5.902313   20.832821    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713371    6.631995   20.960660    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800884    8.684649   20.050695    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999890    8.754094   19.026143    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595731    7.829555   20.453583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972806    8.462185   18.984453    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687729    5.593119   20.378883    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600403    7.176722   20.578009    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486330    2.106063   19.999537    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882946    4.249005   19.579780    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098629    8.678208   19.941266    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866660    2.181719   21.043137    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015768    6.778164   21.074637    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820563    8.698035   19.995064    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103113    4.475144   19.975344    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137424    6.375318   20.830828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:53  -5.78   +inf  -266.279994    2             
iter:   2  12:32:58  -5.49  -3.75  -266.279761    2             
iter:   3  12:34:04  -6.41  -3.85  -266.279060    2             
iter:   4  12:35:09  -7.07  -4.96  -266.279046    2             
iter:   5  12:36:15  -8.10  -5.19  -266.279049    2             

Converged after 5 iterations.

Dipole moment: (31.921475, 29.105198, -1.045060) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.134050
Potential:     +456.179969
External:        +0.000000
XC:            -124.951695
Entropy (-ST):   -0.541226
Local:          +10.897340
--------------------------
Free energy:   -266.549662
Extrapolated:  -266.279049

Fermi level: -3.18516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45751    0.23460
  0   295     -3.34961    0.20954
  0   296     -3.31626    0.19692
  0   297     -3.20888    0.13976

  1   294     -3.58019    0.24528
  1   295     -3.46919    0.23620
  1   296     -3.40873    0.22585
  1   297     -3.27846    0.17942



Forces in eV/Ang:
  0 Cu    0.00752    0.00546    0.04639
  1 Cu    0.00029   -0.00731    0.05188
  2 Cu   -0.00607    0.00243    0.03954
  3 Cu   -0.00307   -0.00440    0.04601
  4 Cu    0.03606    0.00299   -0.04992
  5 Cu   -0.01230    0.00222   -0.08968
  6 Cu    0.00140    0.01675   -0.01492
  7 Cu    0.00993   -0.00772   -0.07092
  8 Cu   -0.00682    0.00019    0.00083
  9 Cu   -0.00640   -0.00012    0.00437
 10 Cu   -0.00437   -0.00225   -0.00504
 11 Cu   -0.00381   -0.00121   -0.00360
 12 Cu   -0.00787   -0.00081    0.00339
 13 Cu   -0.02957    0.01124    0.02555
 14 Cu   -0.00971   -0.00008    0.00232
 15 Cu   -0.01325   -0.00474    0.00040
 16 Cu   -0.00144    0.01387    0.03547
 17 Cu   -0.00612    0.00322    0.04544
 18 Cu    0.00109    0.00589    0.05175
 19 Cu    0.01303    0.00134    0.04008
 20 Cu   -0.00145   -0.01665   -0.04558
 21 Cu   -0.01476    0.00831   -0.00925
 22 Cu    0.00410    0.01418   -0.00647
 23 Cu   -0.00464   -0.00229    0.00234
 24 Cu   -0.00380   -0.00098    0.00064
 25 Cu   -0.00381   -0.00066   -0.00082
 26 Cu   -0.00434   -0.00005    0.00022
 27 Cu   -0.00619   -0.00092    0.00215
 28 Cu   -0.00687    0.00157    0.00054
 29 Cu   -0.01005   -0.00142    0.00123
 30 Cu    0.00041   -0.00698    0.04011
 31 Cu    0.00484   -0.00602    0.03132
 32 Cu    0.00727    0.01520    0.02348
 33 Cu   -0.01672   -0.01249   -0.08402
 34 Cu   -0.00737    0.00042    0.00413
 35 Cu   -0.00579   -0.00293   -0.00046
 36 Cu   -0.02103    0.00562   -0.00956
 37 Cu   -0.00779    0.00045    0.00025
 38 Cu    0.00065    0.00748    0.05026
 39 Cu   -0.00647   -0.00438    0.04231
 40 Cu   -0.00148   -0.00808   -0.03296
 41 Cu    0.01109   -0.04506    0.00739
 42 Cu    0.02473    0.04590   -0.05495
 43 Cu   -0.00250   -0.00063   -0.00141
 44 Cu   -0.00374   -0.00106   -0.00090
 45 Cu   -0.00800   -0.00437    0.00150
 46 Cu   -0.00718   -0.00726    0.00042
 47 Cu   -0.01136   -0.00159    0.00162
 48 H     0.00417   -0.00639    0.00108
 49 H     0.00497    0.00003    0.02379
 50 H    -0.02228    0.00549    0.00001
 51 H    -0.00275   -0.00649   -0.01298
 52 H     0.16492   -0.06833   -0.00851
 53 H     0.00321   -0.00212    0.00192
 54 H     0.00702   -0.00357    0.01020
 55 H    -0.00873   -0.01242   -0.01070
 56 H    -0.00054   -0.00861   -0.01148
 57 H     0.00058   -0.00148   -0.00057
 58 H     0.00156   -0.00155    0.00328
 59 H     0.00101    0.00053   -0.00053
 60 H     0.00110    0.00131    0.00112
 61 H     0.00205    0.00114   -0.00094
 62 H     0.00238    0.00242    0.01358
 63 H     0.00091    0.00661   -0.00847
 64 H    -0.00757    0.00421   -0.00126
 65 O    -0.01993    0.00950   -0.02676
 66 O     0.00626   -0.00152   -0.00519
 67 O    -0.00075   -0.00362   -0.02200
 68 O     0.03580    0.02290    0.00614
 69 O    -0.00188   -0.00337   -0.00166
 70 O    -0.00088   -0.00076   -0.00071
 71 O     0.00328    0.00991   -0.01675
 72 O    -0.00439   -0.01659   -0.00165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175775    1.488319   14.196520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455922    3.711377   14.174791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737834    1.481323   14.183684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021024    3.708594   14.205708    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328771    4.453413   16.278641    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006790    2.222066   16.324073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736590    4.452292   16.370542    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430934    2.215497   16.296787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738984    5.916408   14.224060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026459    8.156603   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307716    5.931148   14.195923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587437    8.157948   14.184673    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601207    6.682724   16.284884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304427    8.901480   16.286091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030014    6.673717   16.283753    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291580    1.486608   14.199771    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600867    3.705211   14.189454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164579    4.451697   16.275528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570433    2.218215   16.269921    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172061    5.932868   14.196647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452484    8.160193   14.180523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738213    8.887121   16.255825    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449097    6.689399   16.282091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164973    8.903446   16.258941    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303928    1.224868   20.057494    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091550    2.075183   19.094093    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847820    2.098490   20.893403    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915382    4.299727   19.829672    ( 0.0000,  0.0000,  0.0000)
  52 H      3.221943    3.194420   17.349177    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647219    3.572567   20.085472    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846270    4.734732   19.057005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496882    1.299454   20.754406    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235955    3.453910   20.116923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434837    5.902318   20.832820    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713376    6.632004   20.960664    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800884    8.684650   20.050693    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999891    8.754094   19.026144    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595732    7.829554   20.453584    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972809    8.462186   18.984466    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687734    5.593132   20.378885    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600403    7.176734   20.578012    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486311    2.106067   19.999517    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882946    4.249026   19.579797    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098630    8.678206   19.941248    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866686    2.181739   21.043143    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015772    6.778169   21.074637    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820561    8.698035   19.995062    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103100    4.475155   19.975333    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137432    6.375314   20.830828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:59  -7.00   +inf  -266.279122    2             
iter:   2  12:39:04  -6.74  -4.39  -266.279132    2             
iter:   3  12:40:09  -7.71  -4.44  -266.279082    2             

Converged after 3 iterations.

Dipole moment: (31.921955, 29.105890, -1.045253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.190602
Potential:     +456.231070
External:        +0.000000
XC:            -124.946718
Entropy (-ST):   -0.541223
Local:          +10.897779
--------------------------
Free energy:   -266.549693
Extrapolated:  -266.279082

Fermi level: -3.18527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45762    0.23460
  0   295     -3.34972    0.20954
  0   296     -3.31637    0.19692
  0   297     -3.20898    0.13975

  1   294     -3.58028    0.24528
  1   295     -3.46931    0.23620
  1   296     -3.40884    0.22585
  1   297     -3.27857    0.17942



Forces in eV/Ang:
  0 Cu    0.00684    0.00537    0.04660
  1 Cu    0.00018   -0.00702    0.05201
  2 Cu   -0.00598    0.00222    0.03962
  3 Cu   -0.00360   -0.00420    0.04600
  4 Cu    0.03575    0.00309   -0.05022
  5 Cu   -0.01242    0.00207   -0.08999
  6 Cu    0.00161    0.01709   -0.01514
  7 Cu    0.00957   -0.00780   -0.07086
  8 Cu   -0.00675    0.00018    0.00070
  9 Cu   -0.00620   -0.00001    0.00406
 10 Cu   -0.00449   -0.00212   -0.00457
 11 Cu   -0.00412   -0.00101   -0.00314
 12 Cu   -0.00894   -0.00076    0.00424
 13 Cu   -0.03231    0.01224    0.02827
 14 Cu   -0.00676   -0.00123    0.00244
 15 Cu   -0.00961   -0.00608    0.00171
 16 Cu   -0.00089    0.01408    0.03564
 17 Cu   -0.00550    0.00295    0.04558
 18 Cu    0.00049    0.00604    0.05186
 19 Cu    0.01302    0.00109    0.04027
 20 Cu   -0.00113   -0.01691   -0.04575
 21 Cu   -0.01481    0.00837   -0.00938
 22 Cu    0.00452    0.01428   -0.00695
 23 Cu   -0.00468   -0.00212    0.00227
 24 Cu   -0.00406   -0.00111    0.00054
 25 Cu   -0.00376   -0.00073   -0.00088
 26 Cu   -0.00430   -0.00001    0.00001
 27 Cu   -0.00661   -0.00107    0.00235
 28 Cu   -0.00746    0.00129    0.00152
 29 Cu   -0.01009   -0.00132    0.00266
 30 Cu    0.00100   -0.00715    0.04021
 31 Cu    0.00549   -0.00577    0.03125
 32 Cu    0.00772    0.01503    0.02318
 33 Cu   -0.01663   -0.01223   -0.08447
 34 Cu   -0.00715    0.00025    0.00375
 35 Cu   -0.00551   -0.00258   -0.00049
 36 Cu   -0.02245    0.00660   -0.01148
 37 Cu   -0.00813    0.00027   -0.00077
 38 Cu    0.00069    0.00762    0.05029
 39 Cu   -0.00709   -0.00463    0.04251
 40 Cu   -0.00137   -0.00838   -0.03351
 41 Cu    0.01063   -0.04515    0.00732
 42 Cu    0.02435    0.04607   -0.05537
 43 Cu   -0.00240   -0.00080   -0.00165
 44 Cu   -0.00344   -0.00111   -0.00120
 45 Cu   -0.00768   -0.00316    0.00375
 46 Cu   -0.00652   -0.00662    0.00052
 47 Cu   -0.01089   -0.00143    0.00137
 48 H     0.00405   -0.00576    0.00158
 49 H     0.00370   -0.00030    0.02129
 50 H    -0.02044    0.00493   -0.00024
 51 H    -0.00205   -0.00645   -0.01281
 52 H     0.16616   -0.06938   -0.00883
 53 H     0.00355   -0.00182    0.00238
 54 H     0.00655   -0.00311    0.00904
 55 H    -0.00859   -0.01056   -0.01013
 56 H    -0.00093   -0.00845   -0.01157
 57 H     0.00072   -0.00147   -0.00042
 58 H     0.00138   -0.00138    0.00337
 59 H     0.00117    0.00069   -0.00036
 60 H     0.00127    0.00146    0.00096
 61 H     0.00196    0.00093   -0.00038
 62 H     0.00222    0.00194    0.01164
 63 H     0.00046    0.00625   -0.00883
 64 H    -0.00707    0.00370   -0.00098
 65 O    -0.01525    0.00585   -0.01862
 66 O     0.00615   -0.00060   -0.00363
 67 O    -0.00003   -0.00206   -0.01570
 68 O     0.02442    0.01683    0.00487
 69 O    -0.00056   -0.00179   -0.00177
 70 O    -0.00033   -0.00008   -0.00039
 71 O     0.00255    0.00756   -0.01116
 72 O    -0.00424   -0.01219   -0.00128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175764    1.488317   14.196520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455913    3.711375   14.174795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737827    1.481317   14.183673    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021018    3.708590   14.205704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328760    4.453407   16.278646    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006742    2.222075   16.324104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736578    4.452287   16.370549    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430912    2.215480   16.296781    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738978    5.916402   14.224065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026454    8.156598   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307711    5.931144   14.195921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587430    8.157945   14.184672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601199    6.682717   16.284887    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304418    8.901475   16.286091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030000    6.673708   16.283757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291570    1.486605   14.199774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600860    3.705205   14.189453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164546    4.451702   16.275513    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570418    2.218210   16.269918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172059    5.932864   14.196646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452479    8.160189   14.180521    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738201    8.887109   16.255828    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449086    6.689385   16.282093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164955    8.903439   16.258942    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303937    1.224856   20.057494    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091545    2.075177   19.094135    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847783    2.098496   20.893410    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915369    4.299746   19.829685    ( 0.0000,  0.0000,  0.0000)
  52 H      3.222099    3.194289   17.349132    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647208    3.572565   20.085478    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846264    4.734726   19.057020    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496864    1.299439   20.754388    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235945    3.453923   20.116923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434840    5.902326   20.832818    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713383    6.632017   20.960671    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800884    8.684652   20.050691    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999893    8.754095   19.026146    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595735    7.829554   20.453587    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972813    8.462188   18.984486    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687742    5.593151   20.378888    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600402    7.176751   20.578017    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486284    2.106073   19.999488    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882946    4.249058   19.579823    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098631    8.678203   19.941220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866724    2.181769   21.043151    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015778    6.778178   21.074636    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820559    8.698035   19.995061    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103080    4.475172   19.975318    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137445    6.375309   20.830827    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:51  -6.41   +inf  -266.279213    2             
iter:   2  12:44:56  -6.63  -4.28  -266.279196    2             
iter:   3  12:46:02  -7.34  -4.42  -266.279129    2             
iter:   4  12:47:07  -7.24  -4.97  -266.279124    2             
iter:   5  12:48:13  -8.70  -5.37  -266.279126    2             

Converged after 5 iterations.

Dipole moment: (31.921910, 29.106660, -1.045017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.142489
Potential:     +456.188603
External:        +0.000000
XC:            -124.952475
Entropy (-ST):   -0.541223
Local:          +10.897846
--------------------------
Free energy:   -266.549738
Extrapolated:  -266.279126

Fermi level: -3.18510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45744    0.23460
  0   295     -3.34955    0.20954
  0   296     -3.31620    0.19692
  0   297     -3.20882    0.13975

  1   294     -3.58011    0.24528
  1   295     -3.46913    0.23620
  1   296     -3.40866    0.22585
  1   297     -3.27841    0.17943



Forces in eV/Ang:
  0 Cu    0.00730    0.00552    0.04647
  1 Cu    0.00028   -0.00729    0.05193
  2 Cu   -0.00607    0.00244    0.03961
  3 Cu   -0.00326   -0.00441    0.04604
  4 Cu    0.03596    0.00298   -0.04993
  5 Cu   -0.01240    0.00217   -0.08979
  6 Cu    0.00145    0.01680   -0.01492
  7 Cu    0.00985   -0.00772   -0.07081
  8 Cu   -0.00670    0.00014    0.00072
  9 Cu   -0.00622   -0.00015    0.00416
 10 Cu   -0.00423   -0.00231   -0.00505
 11 Cu   -0.00378   -0.00122   -0.00367
 12 Cu   -0.00790   -0.00090    0.00367
 13 Cu   -0.03000    0.01148    0.02615
 14 Cu   -0.00906   -0.00018    0.00212
 15 Cu   -0.01239   -0.00484    0.00089
 16 Cu   -0.00123    0.01384    0.03559
 17 Cu   -0.00592    0.00319    0.04560
 18 Cu    0.00089    0.00585    0.05183
 19 Cu    0.01307    0.00133    0.04021
 20 Cu   -0.00129   -0.01669   -0.04555
 21 Cu   -0.01473    0.00831   -0.00917
 22 Cu    0.00420    0.01422   -0.00659
 23 Cu   -0.00451   -0.00219    0.00218
 24 Cu   -0.00385   -0.00084    0.00063
 25 Cu   -0.00388   -0.00062   -0.00100
 26 Cu   -0.00441    0.00000   -0.00004
 27 Cu   -0.00629   -0.00081    0.00236
 28 Cu   -0.00694    0.00173    0.00075
 29 Cu   -0.00998   -0.00122    0.00147
 30 Cu    0.00063   -0.00694    0.04016
 31 Cu    0.00505   -0.00600    0.03130
 32 Cu    0.00740    0.01513    0.02338
 33 Cu   -0.01670   -0.01249   -0.08426
 34 Cu   -0.00747    0.00034    0.00403
 35 Cu   -0.00586   -0.00288   -0.00062
 36 Cu   -0.02138    0.00576   -0.00981
 37 Cu   -0.00780    0.00039    0.00027
 38 Cu    0.00062    0.00744    0.05033
 39 Cu   -0.00672   -0.00438    0.04245
 40 Cu   -0.00150   -0.00811   -0.03311
 41 Cu    0.01093   -0.04504    0.00745
 42 Cu    0.02459    0.04594   -0.05507
 43 Cu   -0.00248   -0.00055   -0.00173
 44 Cu   -0.00356   -0.00094   -0.00112
 45 Cu   -0.00779   -0.00423    0.00172
 46 Cu   -0.00699   -0.00717    0.00059
 47 Cu   -0.01132   -0.00140    0.00161
 48 H     0.00321   -0.00468    0.00105
 49 H     0.00262   -0.00026    0.01864
 50 H    -0.01749    0.00499   -0.00069
 51 H    -0.00207   -0.00637   -0.01299
 52 H     0.16585   -0.06899   -0.00871
 53 H     0.00357   -0.00129    0.00191
 54 H     0.00614   -0.00279    0.00746
 55 H    -0.00727   -0.00830   -0.00939
 56 H    -0.00057   -0.00848   -0.01138
 57 H     0.00067   -0.00155   -0.00059
 58 H     0.00133   -0.00153    0.00325
 59 H     0.00085    0.00059   -0.00050
 60 H     0.00122    0.00136    0.00080
 61 H     0.00210    0.00121   -0.00090
 62 H     0.00194    0.00161    0.01003
 63 H     0.00029    0.00561   -0.00908
 64 H    -0.00658    0.00289   -0.00078
 65 O    -0.01504    0.00667   -0.01830
 66 O     0.00567   -0.00113   -0.00419
 67 O     0.00006   -0.00223   -0.01586
 68 O     0.02488    0.01701    0.00478
 69 O    -0.00118   -0.00258   -0.00169
 70 O    -0.00037   -0.00046   -0.00038
 71 O     0.00320    0.00746   -0.01175
 72 O    -0.00457   -0.01242   -0.00139

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175749    1.488313   14.196519    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455900    3.711373   14.174800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737818    1.481307   14.183658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021010    3.708585   14.205697    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328745    4.453399   16.278652    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006679    2.222087   16.324145    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736560    4.452281   16.370558    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430881    2.215458   16.296772    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738969    5.916394   14.224072    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026447    8.156592   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307704    5.931140   14.195918    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587421    8.157941   14.184671    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601188    6.682708   16.284892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304405    8.901468   16.286092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029980    6.673697   16.283762    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291556    1.486601   14.199778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600852    3.705195   14.189452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164502    4.451709   16.275492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570398    2.218204   16.269916    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172055    5.932858   14.196644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452472    8.160183   14.180518    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738186    8.887093   16.255830    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449073    6.689366   16.282095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164931    8.903429   16.258942    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303948    1.224840   20.057493    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091537    2.075169   19.094189    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847737    2.098505   20.893418    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915352    4.299770   19.829703    ( 0.0000,  0.0000,  0.0000)
  52 H      3.222308    3.194113   17.349072    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647192    3.572563   20.085487    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846254    4.734718   19.057040    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496842    1.299420   20.754366    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235931    3.453940   20.116923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434844    5.902336   20.832815    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713393    6.632035   20.960681    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800884    8.684655   20.050689    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999895    8.754096   19.026148    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595739    7.829553   20.453590    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972819    8.462190   18.984511    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687752    5.593176   20.378892    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600403    7.176774   20.578023    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486247    2.106082   19.999448    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882945    4.249099   19.579856    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098633    8.678199   19.941183    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866776    2.181809   21.043164    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015785    6.778189   21.074636    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820557    8.698036   19.995059    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103054    4.475195   19.975296    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137461    6.375301   20.830826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:57  -7.01   +inf  -266.279222    2             
iter:   2  12:51:02  -6.76  -4.38  -266.279235    2             
iter:   3  12:52:08  -7.69  -4.46  -266.279187    2             

Converged after 3 iterations.

Dipole moment: (31.922228, 29.107630, -1.045037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.149539
Potential:     +456.195559
External:        +0.000000
XC:            -124.953002
Entropy (-ST):   -0.541222
Local:          +10.898405
--------------------------
Free energy:   -266.549798
Extrapolated:  -266.279187

Fermi level: -3.18526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45765    0.23461
  0   295     -3.34972    0.20954
  0   296     -3.31633    0.19691
  0   297     -3.20898    0.13976

  1   294     -3.58029    0.24528
  1   295     -3.46932    0.23621
  1   296     -3.40883    0.22585
  1   297     -3.27857    0.17943



Forces in eV/Ang:
  0 Cu    0.00770    0.00523    0.04598
  1 Cu    0.00024   -0.00721    0.05155
  2 Cu   -0.00602    0.00224    0.03911
  3 Cu   -0.00284   -0.00425    0.04566
  4 Cu    0.03616    0.00309   -0.05051
  5 Cu   -0.01213    0.00222   -0.09013
  6 Cu    0.00130    0.01683   -0.01538
  7 Cu    0.00984   -0.00779   -0.07155
  8 Cu   -0.00687    0.00038    0.00080
  9 Cu   -0.00674    0.00015    0.00414
 10 Cu   -0.00488   -0.00196   -0.00501
 11 Cu   -0.00391   -0.00079   -0.00351
 12 Cu   -0.00807   -0.00032    0.00386
 13 Cu   -0.03176    0.01238    0.02765
 14 Cu   -0.00777   -0.00086    0.00222
 15 Cu   -0.01062   -0.00538    0.00138
 16 Cu   -0.00169    0.01407    0.03500
 17 Cu   -0.00630    0.00311    0.04491
 18 Cu    0.00125    0.00611    0.05123
 19 Cu    0.01295    0.00119    0.03953
 20 Cu   -0.00171   -0.01668   -0.04620
 21 Cu   -0.01488    0.00832   -0.00995
 22 Cu    0.00406    0.01408   -0.00680
 23 Cu   -0.00494   -0.00228    0.00227
 24 Cu   -0.00383   -0.00135    0.00012
 25 Cu   -0.00330   -0.00081   -0.00062
 26 Cu   -0.00394   -0.00009    0.00030
 27 Cu   -0.00600   -0.00119    0.00226
 28 Cu   -0.00662    0.00099    0.00122
 29 Cu   -0.00978   -0.00169    0.00222
 30 Cu    0.00017   -0.00718    0.03965
 31 Cu    0.00467   -0.00590    0.03095
 32 Cu    0.00710    0.01528    0.02335
 33 Cu   -0.01676   -0.01236   -0.08408
 34 Cu   -0.00654    0.00045    0.00334
 35 Cu   -0.00510   -0.00248   -0.00041
 36 Cu   -0.02211    0.00682   -0.01130
 37 Cu   -0.00743    0.00062   -0.00064
 38 Cu    0.00074    0.00770    0.04973
 39 Cu   -0.00621   -0.00453    0.04174
 40 Cu   -0.00140   -0.00821   -0.03339
 41 Cu    0.01122   -0.04515    0.00683
 42 Cu    0.02487    0.04591   -0.05528
 43 Cu   -0.00253   -0.00089   -0.00096
 44 Cu   -0.00399   -0.00124   -0.00084
 45 Cu   -0.00840   -0.00369    0.00315
 46 Cu   -0.00734   -0.00679    0.00044
 47 Cu   -0.01089   -0.00177    0.00143
 48 H     0.00245   -0.00364    0.00077
 49 H     0.00074   -0.00042    0.01500
 50 H    -0.01395    0.00486   -0.00117
 51 H    -0.00148   -0.00624   -0.01295
 52 H     0.16677   -0.06969   -0.00881
 53 H     0.00367   -0.00063    0.00179
 54 H     0.00546   -0.00215    0.00561
 55 H    -0.00596   -0.00535   -0.00851
 56 H    -0.00050   -0.00820   -0.01134
 57 H     0.00071   -0.00153   -0.00064
 58 H     0.00127   -0.00151    0.00327
 59 H     0.00078    0.00061   -0.00053
 60 H     0.00125    0.00141    0.00071
 61 H     0.00199    0.00101   -0.00091
 62 H     0.00162    0.00097    0.00734
 63 H    -0.00006    0.00483   -0.00945
 64 H    -0.00589    0.00193   -0.00043
 65 O    -0.01370    0.00559   -0.01614
 66 O     0.00586   -0.00100   -0.00377
 67 O     0.00017   -0.00151   -0.01441
 68 O     0.02179    0.01541    0.00438
 69 O    -0.00070   -0.00159   -0.00177
 70 O    -0.00014    0.00006   -0.00000
 71 O     0.00284    0.00690   -0.00991
 72 O    -0.00453   -0.01114   -0.00120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175730    1.488309   14.196519    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455884    3.711370   14.174807    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737807    1.481296   14.183638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020999    3.708579   14.205689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328726    4.453389   16.278660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006597    2.222102   16.324197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736539    4.452273   16.370570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430843    2.215430   16.296761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738957    5.916384   14.224080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026439    8.156583   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307696    5.931134   14.195915    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587410    8.157935   14.184670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601174    6.682696   16.284898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304389    8.901460   16.286093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029955    6.673682   16.283768    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291540    1.486596   14.199783    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600841    3.705184   14.189451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164446    4.451718   16.275465    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570373    2.218197   16.269912    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172050    5.932852   14.196643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452463    8.160176   14.180514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738166    8.887072   16.255833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449055    6.689342   16.282097    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164901    8.903415   16.258943    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303961    1.224821   20.057491    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091524    2.075158   19.094253    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847684    2.098517   20.893428    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915330    4.299802   19.829726    ( 0.0000,  0.0000,  0.0000)
  52 H      3.222574    3.193890   17.348996    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647172    3.572562   20.085498    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846241    4.734708   19.057062    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496815    1.299402   20.754338    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235913    3.453961   20.116924    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434849    5.902349   20.832811    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713405    6.632057   20.960693    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800884    8.684659   20.050685    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999898    8.754098   19.026150    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595743    7.829551   20.453593    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972826    8.462192   18.984538    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687765    5.593207   20.378897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600404    7.176801   20.578032    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486203    2.106093   19.999400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882943    4.249152   19.579899    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098635    8.678194   19.941137    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866839    2.181858   21.043178    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015795    6.778203   21.074635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820554    8.698037   19.995057    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103022    4.475224   19.975271    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137482    6.375291   20.830826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:50  -6.64   +inf  -266.279297    2             
iter:   2  12:56:55  -7.73  -4.75  -266.279273    2             
iter:   3  12:58:00  -7.69  -5.00  -266.279260    2             

Converged after 3 iterations.

Dipole moment: (31.922574, 29.109276, -1.044480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.105974
Potential:     +456.157553
External:        +0.000000
XC:            -124.958805
Entropy (-ST):   -0.541228
Local:          +10.898580
--------------------------
Free energy:   -266.549874
Extrapolated:  -266.279260

Fermi level: -3.18498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45728    0.23459
  0   295     -3.34943    0.20954
  0   296     -3.31611    0.19693
  0   297     -3.20870    0.13975

  1   294     -3.58001    0.24528
  1   295     -3.46901    0.23620
  1   296     -3.40854    0.22585
  1   297     -3.27829    0.17943



Forces in eV/Ang:
  0 Cu    0.00663    0.00583    0.04591
  1 Cu    0.00032   -0.00727    0.05121
  2 Cu   -0.00611    0.00260    0.03905
  3 Cu   -0.00389   -0.00452    0.04530
  4 Cu    0.03571    0.00288   -0.05054
  5 Cu   -0.01275    0.00205   -0.09079
  6 Cu    0.00168    0.01687   -0.01547
  7 Cu    0.00973   -0.00770   -0.07104
  8 Cu   -0.00642   -0.00001   -0.00004
  9 Cu   -0.00573   -0.00028    0.00299
 10 Cu   -0.00368   -0.00255   -0.00563
 11 Cu   -0.00362   -0.00139   -0.00426
 12 Cu   -0.00812   -0.00130    0.00231
 13 Cu   -0.02993    0.01135    0.02502
 14 Cu   -0.00886   -0.00068    0.00105
 15 Cu   -0.01153   -0.00433    0.00050
 16 Cu   -0.00054    0.01361    0.03513
 17 Cu   -0.00530    0.00319    0.04537
 18 Cu    0.00035    0.00554    0.05133
 19 Cu    0.01324    0.00138    0.03985
 20 Cu   -0.00086   -0.01678   -0.04606
 21 Cu   -0.01456    0.00836   -0.00948
 22 Cu    0.00443    0.01439   -0.00749
 23 Cu   -0.00409   -0.00197    0.00135
 24 Cu   -0.00387   -0.00049    0.00004
 25 Cu   -0.00422   -0.00041   -0.00200
 26 Cu   -0.00481    0.00004   -0.00122
 27 Cu   -0.00676   -0.00051    0.00106
 28 Cu   -0.00746    0.00221   -0.00073
 29 Cu   -0.00989   -0.00073   -0.00013
 30 Cu    0.00133   -0.00671    0.03952
 31 Cu    0.00564   -0.00604    0.03045
 32 Cu    0.00779    0.01498    0.02245
 33 Cu   -0.01673   -0.01255   -0.08567
 34 Cu   -0.00813    0.00022    0.00365
 35 Cu   -0.00628   -0.00288   -0.00152
 36 Cu   -0.02137    0.00538   -0.01073
 37 Cu   -0.00842    0.00019   -0.00088
 38 Cu    0.00048    0.00716    0.04979
 39 Cu   -0.00746   -0.00429    0.04211
 40 Cu   -0.00159   -0.00812   -0.03407
 41 Cu    0.01053   -0.04492    0.00730
 42 Cu    0.02418    0.04605   -0.05599
 43 Cu   -0.00250   -0.00028   -0.00315
 44 Cu   -0.00307   -0.00066   -0.00226
 45 Cu   -0.00699   -0.00405    0.00001
 46 Cu   -0.00644   -0.00701   -0.00081
 47 Cu   -0.01138   -0.00104    0.00017
 48 H     0.00139   -0.00195    0.00043
 49 H    -0.00111   -0.00057    0.01065
 50 H    -0.00943    0.00457   -0.00180
 51 H    -0.00137   -0.00616   -0.01301
 52 H     0.16710   -0.06966   -0.00893
 53 H     0.00391    0.00008    0.00150
 54 H     0.00477   -0.00160    0.00321
 55 H    -0.00435   -0.00167   -0.00728
 56 H    -0.00026   -0.00834   -0.01104
 57 H     0.00075   -0.00167   -0.00072
 58 H     0.00100   -0.00159    0.00321
 59 H     0.00036    0.00061   -0.00053
 60 H     0.00133    0.00141    0.00041
 61 H     0.00222    0.00147   -0.00128
 62 H     0.00122    0.00042    0.00469
 63 H    -0.00048    0.00397   -0.00987
 64 H    -0.00504    0.00073   -0.00002
 65 O    -0.01020    0.00474   -0.01079
 66 O     0.00461   -0.00122   -0.00291
 67 O     0.00080   -0.00075   -0.01039
 68 O     0.01550    0.01206    0.00368
 69 O    -0.00088   -0.00201   -0.00141
 70 O     0.00021    0.00005    0.00049
 71 O     0.00370    0.00545   -0.00749
 72 O    -0.00497   -0.00890   -0.00116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175707    1.488303   14.196517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455865    3.711367   14.174813    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737793    1.481281   14.183614    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020987    3.708571   14.205679    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328702    4.453376   16.278668    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006499    2.222120   16.324260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736512    4.452264   16.370582    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430796    2.215396   16.296746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738944    5.916371   14.224089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026428    8.156574   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307685    5.931126   14.195910    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587396    8.157929   14.184668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601157    6.682682   16.284904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304369    8.901450   16.286092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029925    6.673665   16.283773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291518    1.486590   14.199788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600828    3.705170   14.189449    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164379    4.451728   16.275432    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570341    2.218188   16.269906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172045    5.932844   14.196639    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452453    8.160167   14.180508    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738142    8.887047   16.255835    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449035    6.689313   16.282099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164864    8.903400   16.258942    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303975    1.224801   20.057488    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091505    2.075145   19.094322    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847626    2.098530   20.893438    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915305    4.299841   19.829754    ( 0.0000,  0.0000,  0.0000)
  52 H      3.222899    3.193617   17.348903    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647148    3.572561   20.085510    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846224    4.734698   19.057084    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496786    1.299385   20.754307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235893    3.453988   20.116926    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434855    5.902365   20.832806    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713419    6.632084   20.960708    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800883    8.684663   20.050681    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999901    8.754100   19.026153    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595749    7.829550   20.453597    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972834    8.462193   18.984566    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687779    5.593242   20.378902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600407    7.176833   20.578043    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486153    2.106104   19.999348    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882940    4.249216   19.579953    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098638    8.678190   19.941085    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866908    2.181915   21.043196    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015806    6.778221   21.074635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820551    8.698038   19.995055    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102983    4.475257   19.975243    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137506    6.375283   20.830825    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:46  -5.64   +inf  -266.280688    2             
iter:   2  13:03:52  -5.40  -3.71  -266.280103    2             
iter:   3  13:04:57  -6.32  -3.80  -266.279377    2             
iter:   4  13:06:03  -6.91  -4.90  -266.279354    2             
iter:   5  13:07:08  -8.00  -5.24  -266.279349    2             

Converged after 5 iterations.

Dipole moment: (31.923077, 29.110833, -1.044821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.135599
Potential:     +456.185687
External:        +0.000000
XC:            -124.957262
Entropy (-ST):   -0.541216
Local:          +10.898432
--------------------------
Free energy:   -266.549957
Extrapolated:  -266.279349

Fermi level: -3.18508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45743    0.23460
  0   295     -3.34954    0.20954
  0   296     -3.31617    0.19691
  0   297     -3.20880    0.13976

  1   294     -3.58010    0.24528
  1   295     -3.46913    0.23621
  1   296     -3.40865    0.22585
  1   297     -3.27843    0.17945



Forces in eV/Ang:
  0 Cu    0.00727    0.00539    0.04630
  1 Cu    0.00026   -0.00724    0.05177
  2 Cu   -0.00602    0.00233    0.03928
  3 Cu   -0.00326   -0.00435    0.04576
  4 Cu    0.03582    0.00298   -0.05040
  5 Cu   -0.01247    0.00216   -0.09021
  6 Cu    0.00157    0.01674   -0.01536
  7 Cu    0.00984   -0.00783   -0.07143
  8 Cu   -0.00648    0.00013    0.00037
  9 Cu   -0.00625   -0.00014    0.00383
 10 Cu   -0.00462   -0.00203   -0.00459
 11 Cu   -0.00389   -0.00104   -0.00323
 12 Cu   -0.00888   -0.00047    0.00360
 13 Cu   -0.03141    0.01192    0.02725
 14 Cu   -0.00776   -0.00086    0.00229
 15 Cu   -0.01039   -0.00540    0.00124
 16 Cu   -0.00124    0.01395    0.03532
 17 Cu   -0.00587    0.00314    0.04527
 18 Cu    0.00087    0.00597    0.05154
 19 Cu    0.01303    0.00127    0.03989
 20 Cu   -0.00138   -0.01666   -0.04608
 21 Cu   -0.01482    0.00835   -0.00971
 22 Cu    0.00430    0.01413   -0.00681
 23 Cu   -0.00461   -0.00221    0.00202
 24 Cu   -0.00392   -0.00107    0.00031
 25 Cu   -0.00351   -0.00075   -0.00076
 26 Cu   -0.00407   -0.00015   -0.00020
 27 Cu   -0.00665   -0.00081    0.00181
 28 Cu   -0.00748    0.00134    0.00116
 29 Cu   -0.00962   -0.00139    0.00207
 30 Cu    0.00060   -0.00705    0.03993
 31 Cu    0.00507   -0.00594    0.03104
 32 Cu    0.00738    0.01521    0.02320
 33 Cu   -0.01676   -0.01245   -0.08438
 34 Cu   -0.00719    0.00044    0.00358
 35 Cu   -0.00558   -0.00243   -0.00093
 36 Cu   -0.02153    0.00633   -0.01125
 37 Cu   -0.00814    0.00042   -0.00064
 38 Cu    0.00067    0.00755    0.04992
 39 Cu   -0.00671   -0.00446    0.04208
 40 Cu   -0.00145   -0.00814   -0.03340
 41 Cu    0.01089   -0.04505    0.00708
 42 Cu    0.02455    0.04592   -0.05537
 43 Cu   -0.00266   -0.00056   -0.00176
 44 Cu   -0.00378   -0.00093   -0.00113
 45 Cu   -0.00795   -0.00336    0.00286
 46 Cu   -0.00685   -0.00641    0.00018
 47 Cu   -0.01049   -0.00171    0.00111
 48 H     0.00040   -0.00044    0.00018
 49 H    -0.00344   -0.00081    0.00548
 50 H    -0.00471    0.00419   -0.00252
 51 H    -0.00033   -0.00617   -0.01327
 52 H     0.16782   -0.06999   -0.00876
 53 H     0.00424    0.00098    0.00133
 54 H     0.00399   -0.00083    0.00061
 55 H    -0.00266    0.00235   -0.00597
 56 H    -0.00024   -0.00793   -0.01118
 57 H     0.00067   -0.00153   -0.00071
 58 H     0.00091   -0.00165    0.00314
 59 H     0.00056    0.00063   -0.00061
 60 H     0.00134    0.00144    0.00036
 61 H     0.00196    0.00107   -0.00117
 62 H     0.00073   -0.00047    0.00090
 63 H    -0.00104    0.00287   -0.01043
 64 H    -0.00410   -0.00060    0.00039
 65 O    -0.00601    0.00224   -0.00526
 66 O     0.00422   -0.00170   -0.00449
 67 O     0.00074    0.00014   -0.00707
 68 O     0.00779    0.00753    0.00276
 69 O    -0.00014   -0.00109   -0.00170
 70 O     0.00029    0.00038    0.00065
 71 O     0.00381    0.00332   -0.00406
 72 O    -0.00531   -0.00583   -0.00086

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175680    1.488297   14.196515    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455842    3.711363   14.174821    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737777    1.481264   14.183585    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020972    3.708562   14.205667    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328673    4.453361   16.278678    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006382    2.222142   16.324334    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736480    4.452252   16.370598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430741    2.215356   16.296729    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738928    5.916356   14.224099    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026415    8.156562   14.185684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307673    5.931118   14.195903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587380    8.157920   14.184664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601136    6.682665   16.284911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304345    8.901439   16.286092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029889    6.673644   16.283780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291493    1.486583   14.199795    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600812    3.705154   14.189445    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164298    4.451740   16.275392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570303    2.218177   16.269899    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172038    5.932835   14.196634    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452441    8.160157   14.180501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738114    8.887018   16.255838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449010    6.689279   16.282100    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164820    8.903381   16.258940    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303989    1.224781   20.057483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091477    2.075129   19.094393    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847569    2.098546   20.893450    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915276    4.299887   19.829786    ( 0.0000,  0.0000,  0.0000)
  52 H      3.223287    3.193291   17.348793    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647121    3.572562   20.085524    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846202    4.734687   19.057105    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496755    1.299375   20.754272    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235868    3.454020   20.116928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434862    5.902384   20.832800    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713436    6.632117   20.960725    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800882    8.684668   20.050676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999906    8.754102   19.026155    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595756    7.829549   20.453601    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972842    8.462192   18.984592    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687796    5.593282   20.378907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600413    7.176867   20.578058    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486101    2.106115   19.999296    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882935    4.249292   19.580015    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098642    8.678186   19.941031    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866977    2.181975   21.043215    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015821    6.778244   21.074634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820548    8.698041   19.995055    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102937    4.475293   19.975216    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137535    6.375279   20.830824    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:52  -7.03   +inf  -266.279488    2             
iter:   2  13:09:58  -6.94  -4.46  -266.279457    2             
iter:   3  13:11:03  -7.89  -4.53  -266.279446    2             

Converged after 3 iterations.

Dipole moment: (31.923715, 29.112725, -1.044727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.078384
Potential:     +456.135341
External:        +0.000000
XC:            -124.964495
Entropy (-ST):   -0.541224
Local:          +10.898704
--------------------------
Free energy:   -266.550058
Extrapolated:  -266.279446

Fermi level: -3.18498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45737    0.23460
  0   295     -3.34946    0.20955
  0   296     -3.31605    0.19691
  0   297     -3.20873    0.13977

  1   294     -3.58002    0.24528
  1   295     -3.46905    0.23621
  1   296     -3.40857    0.22586
  1   297     -3.27835    0.17945



Forces in eV/Ang:
  0 Cu    0.00774    0.00544    0.04606
  1 Cu    0.00027   -0.00723    0.05155
  2 Cu   -0.00603    0.00238    0.03929
  3 Cu   -0.00274   -0.00431    0.04574
  4 Cu    0.03631    0.00318   -0.05020
  5 Cu   -0.01216    0.00209   -0.09003
  6 Cu    0.00104    0.01690   -0.01508
  7 Cu    0.00985   -0.00773   -0.07113
  8 Cu   -0.00681    0.00031    0.00136
  9 Cu   -0.00653    0.00014    0.00426
 10 Cu   -0.00426   -0.00220   -0.00520
 11 Cu   -0.00346   -0.00098   -0.00392
 12 Cu   -0.00673   -0.00085    0.00320
 13 Cu   -0.02981    0.01203    0.02590
 14 Cu   -0.00947   -0.00015    0.00117
 15 Cu   -0.01254   -0.00404    0.00099
 16 Cu   -0.00173    0.01385    0.03532
 17 Cu   -0.00638    0.00312    0.04539
 18 Cu    0.00138    0.00589    0.05149
 19 Cu    0.01305    0.00119    0.03977
 20 Cu   -0.00166   -0.01685   -0.04576
 21 Cu   -0.01479    0.00829   -0.00946
 22 Cu    0.00384    0.01419   -0.00653
 23 Cu   -0.00467   -0.00208    0.00200
 24 Cu   -0.00374   -0.00099    0.00026
 25 Cu   -0.00349   -0.00066   -0.00090
 26 Cu   -0.00420   -0.00004    0.00036
 27 Cu   -0.00563   -0.00089    0.00215
 28 Cu   -0.00592    0.00182    0.00005
 29 Cu   -0.00952   -0.00123    0.00067
 30 Cu    0.00016   -0.00698    0.03967
 31 Cu    0.00453   -0.00592    0.03092
 32 Cu    0.00699    0.01514    0.02353
 33 Cu   -0.01675   -0.01234   -0.08421
 34 Cu   -0.00702    0.00047    0.00410
 35 Cu   -0.00561   -0.00263   -0.00012
 36 Cu   -0.02179    0.00608   -0.01038
 37 Cu   -0.00719    0.00074   -0.00017
 38 Cu    0.00066    0.00755    0.05008
 39 Cu   -0.00624   -0.00442    0.04216
 40 Cu   -0.00150   -0.00830   -0.03312
 41 Cu    0.01122   -0.04524    0.00737
 42 Cu    0.02496    0.04596   -0.05504
 43 Cu   -0.00254   -0.00057   -0.00121
 44 Cu   -0.00376   -0.00115   -0.00088
 45 Cu   -0.00820   -0.00443    0.00087
 46 Cu   -0.00782   -0.00733    0.00009
 47 Cu   -0.01160   -0.00139    0.00118
 48 H    -0.00082    0.00134   -0.00035
 49 H    -0.00538   -0.00095    0.00121
 50 H     0.00020    0.00404   -0.00320
 51 H    -0.00050   -0.00591   -0.01310
 52 H     0.16847   -0.07043   -0.00901
 53 H     0.00433    0.00189    0.00093
 54 H     0.00313   -0.00018   -0.00191
 55 H    -0.00085    0.00624   -0.00470
 56 H     0.00019   -0.00813   -0.01059
 57 H     0.00080   -0.00176   -0.00095
 58 H     0.00056   -0.00172    0.00304
 59 H    -0.00016    0.00060   -0.00064
 60 H     0.00134    0.00140    0.00013
 61 H     0.00234    0.00172   -0.00181
 62 H     0.00034   -0.00105   -0.00175
 63 H    -0.00143    0.00193   -0.01083
 64 H    -0.00321   -0.00186    0.00086
 65 O    -0.00422    0.00202   -0.00137
 66 O     0.00355   -0.00162   -0.00274
 67 O     0.00171    0.00081   -0.00399
 68 O     0.00319    0.00556    0.00189
 69 O    -0.00044   -0.00146   -0.00137
 70 O     0.00079    0.00055    0.00085
 71 O     0.00411    0.00271   -0.00223
 72 O    -0.00550   -0.00430   -0.00097

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175645    1.488288   14.196514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455813    3.711357   14.174832    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737756    1.481242   14.183548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020954    3.708551   14.205651    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328638    4.453341   16.278690    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006231    2.222170   16.324429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736438    4.452237   16.370617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430668    2.215305   16.296707    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738907    5.916336   14.224113    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026399    8.156547   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307658    5.931106   14.195896    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587359    8.157910   14.184661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601109    6.682644   16.284919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304315    8.901424   16.286091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029843    6.673617   16.283788    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291460    1.486575   14.199803    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600791    3.705133   14.189442    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164194    4.451756   16.275341    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570255    2.218163   16.269891    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172029    5.932823   14.196629    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452425    8.160143   14.180493    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738077    8.886979   16.255840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448977    6.689235   16.282102    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164763    8.903357   16.258938    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304004    1.224760   20.057476    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091434    2.075107   19.094469    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847512    2.098565   20.893462    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915240    4.299947   19.829829    ( 0.0000,  0.0000,  0.0000)
  52 H      3.223789    3.192870   17.348650    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647085    3.572566   20.085541    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846171    4.734676   19.057123    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496720    1.299374   20.754232    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235838    3.454062   20.116931    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434871    5.902407   20.832793    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713458    6.632159   20.960747    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800879    8.684674   20.050669    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999911    8.754105   19.026158    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595765    7.829548   20.453605    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972851    8.462189   18.984615    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687815    5.593331   20.378912    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600423    7.176907   20.578078    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486044    2.106125   19.999243    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882926    4.249388   19.580097    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098649    8.678185   19.940970    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867048    2.182043   21.043237    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015840    6.778274   21.074634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820544    8.698045   19.995055    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102879    4.475335   19.975189    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137570    6.375279   20.830823    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:54  -6.64   +inf  -266.279663    2             
iter:   2  13:16:00  -7.05  -4.47  -266.279608    2             
iter:   3  13:17:05  -7.78  -4.57  -266.279595    2             

Converged after 3 iterations.

Dipole moment: (31.924389, 29.115651, -1.045122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.207823
Potential:     +456.253303
External:        +0.000000
XC:            -124.953098
Entropy (-ST):   -0.541185
Local:          +10.898616
--------------------------
Free energy:   -266.550188
Extrapolated:  -266.279595

Fermi level: -3.18520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45753    0.23460
  0   295     -3.34965    0.20954
  0   296     -3.31628    0.19691
  0   297     -3.20891    0.13975

  1   294     -3.58019    0.24528
  1   295     -3.46928    0.23621
  1   296     -3.40876    0.22585
  1   297     -3.27864    0.17949



Forces in eV/Ang:
  0 Cu    0.00621    0.00545    0.04692
  1 Cu    0.00035   -0.00733    0.05242
  2 Cu   -0.00606    0.00233    0.03986
  3 Cu   -0.00445   -0.00449    0.04635
  4 Cu    0.03509    0.00262   -0.04946
  5 Cu   -0.01316    0.00222   -0.08971
  6 Cu    0.00220    0.01626   -0.01471
  7 Cu    0.00993   -0.00794   -0.07038
  8 Cu   -0.00587   -0.00025   -0.00009
  9 Cu   -0.00523   -0.00082    0.00391
 10 Cu   -0.00423   -0.00211   -0.00317
 11 Cu   -0.00424   -0.00146   -0.00197
 12 Cu   -0.01124   -0.00028    0.00450
 13 Cu   -0.03202    0.01137    0.02826
 14 Cu   -0.00612   -0.00074    0.00338
 15 Cu   -0.00825   -0.00616    0.00195
 16 Cu   -0.00005    0.01399    0.03564
 17 Cu   -0.00486    0.00324    0.04550
 18 Cu   -0.00026    0.00600    0.05184
 19 Cu    0.01310    0.00146    0.04032
 20 Cu   -0.00083   -0.01617   -0.04542
 21 Cu   -0.01490    0.00839   -0.00875
 22 Cu    0.00493    0.01410   -0.00668
 23 Cu   -0.00390   -0.00196    0.00268
 24 Cu   -0.00413   -0.00058    0.00160
 25 Cu   -0.00423   -0.00042   -0.00003
 26 Cu   -0.00444    0.00025   -0.00028
 27 Cu   -0.00824   -0.00005    0.00241
 28 Cu   -0.00958    0.00144    0.00233
 29 Cu   -0.00976   -0.00077    0.00374
 30 Cu    0.00170   -0.00701    0.04056
 31 Cu    0.00618   -0.00606    0.03163
 32 Cu    0.00786    0.01517    0.02344
 33 Cu   -0.01671   -0.01286   -0.08434
 34 Cu   -0.00798    0.00017    0.00418
 35 Cu   -0.00607   -0.00271   -0.00145
 36 Cu   -0.02054    0.00615   -0.01072
 37 Cu   -0.00926   -0.00015    0.00012
 38 Cu    0.00062    0.00744    0.05010
 39 Cu   -0.00782   -0.00441    0.04233
 40 Cu   -0.00157   -0.00773   -0.03348
 41 Cu    0.01039   -0.04470    0.00768
 42 Cu    0.02396    0.04580   -0.05515
 43 Cu   -0.00255   -0.00011   -0.00232
 44 Cu   -0.00311   -0.00016   -0.00077
 45 Cu   -0.00677   -0.00265    0.00439
 46 Cu   -0.00486   -0.00543    0.00137
 47 Cu   -0.00928   -0.00158    0.00173
 48 H    -0.00178    0.00276   -0.00056
 49 H    -0.00812   -0.00129   -0.00422
 50 H     0.00480    0.00366   -0.00392
 51 H     0.00156   -0.00588   -0.01352
 52 H     0.17022   -0.07119   -0.00872
 53 H     0.00465    0.00280    0.00087
 54 H     0.00231    0.00058   -0.00438
 55 H     0.00077    0.01032   -0.00349
 56 H    -0.00013   -0.00697   -0.01122
 57 H     0.00057   -0.00124   -0.00078
 58 H     0.00070   -0.00166    0.00304
 59 H     0.00071    0.00065   -0.00076
 60 H     0.00142    0.00145    0.00030
 61 H     0.00168    0.00067   -0.00125
 62 H    -0.00020   -0.00209   -0.00619
 63 H    -0.00212    0.00064   -0.01156
 64 H    -0.00227   -0.00305    0.00122
 65 O     0.00038   -0.00142    0.00407
 66 O     0.00368   -0.00189   -0.00635
 67 O     0.00112    0.00190   -0.00128
 68 O    -0.00477    0.00047    0.00110
 69 O     0.00088    0.00061   -0.00199
 70 O     0.00081    0.00094    0.00110
 71 O     0.00371    0.00013    0.00142
 72 O    -0.00565   -0.00077   -0.00043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175602    1.488277   14.196510    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455777    3.711350   14.174845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737729    1.481214   14.183504    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020930    3.708535   14.205633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328588    4.453317   16.278707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006040    2.222204   16.324551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736388    4.452218   16.370643    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430581    2.215238   16.296680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738881    5.916312   14.224131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026378    8.156528   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307637    5.931093   14.195887    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587332    8.157896   14.184656    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601073    6.682618   16.284931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304274    8.901406   16.286091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029785    6.673584   16.283801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291418    1.486563   14.199815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600764    3.705107   14.189436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164064    4.451775   16.275277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570192    2.218144   16.269880    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172017    5.932808   14.196621    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452405    8.160127   14.180483    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738033    8.886932   16.255846    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448939    6.689180   16.282106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164693    8.903326   16.258937    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304018    1.224741   20.057465    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091368    2.075079   19.094543    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847460    2.098588   20.893475    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915198    4.300024   19.829882    ( 0.0000,  0.0000,  0.0000)
  52 H      3.224423    3.192336   17.348469    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647042    3.572575   20.085562    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846127    4.734665   19.057135    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496685    1.299392   20.754187    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235799    3.454117   20.116936    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434883    5.902438   20.832782    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713484    6.632211   20.960775    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800876    8.684682   20.050660    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999918    8.754109   19.026161    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595777    7.829545   20.453610    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972860    8.462182   18.984627    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687838    5.593387   20.378917    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600441    7.176952   20.578105    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485986    2.106130   19.999198    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882914    4.249510   19.580197    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098659    8.678186   19.940907    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867110    2.182113   21.043262    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015866    6.778314   21.074633    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820541    8.698051   19.995056    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102806    4.475382   19.975167    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137615    6.375292   20.830823    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:57  -5.84   +inf  -266.279969    2             
iter:   2  13:22:03  -6.21  -4.06  -266.279878    2             
iter:   3  13:23:08  -6.92  -4.20  -266.279732    2             
iter:   4  13:24:14  -6.94  -4.67  -266.279731    2             
iter:   5  13:25:19  -7.39  -4.90  -266.279742    2             
iter:   6  13:26:25  -8.43  -5.32  -266.279745    2             

Converged after 6 iterations.

Dipole moment: (31.925536, 29.118775, -1.044675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.164455
Potential:     +456.215957
External:        +0.000000
XC:            -124.958509
Entropy (-ST):   -0.541198
Local:          +10.897862
--------------------------
Free energy:   -266.550344
Extrapolated:  -266.279745

Fermi level: -3.18508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45746    0.23460
  0   295     -3.34956    0.20955
  0   296     -3.31613    0.19690
  0   297     -3.20881    0.13976

  1   294     -3.58010    0.24528
  1   295     -3.46918    0.23621
  1   296     -3.40866    0.22586
  1   297     -3.27852    0.17950



Forces in eV/Ang:
  0 Cu    0.00699    0.00532    0.04580
  1 Cu    0.00035   -0.00711    0.05144
  2 Cu   -0.00606    0.00218    0.03876
  3 Cu   -0.00356   -0.00426    0.04535
  4 Cu    0.03577    0.00316   -0.04994
  5 Cu   -0.01270    0.00213   -0.09019
  6 Cu    0.00147    0.01653   -0.01502
  7 Cu    0.01010   -0.00784   -0.07085
  8 Cu   -0.00657    0.00011    0.00081
  9 Cu   -0.00585   -0.00027    0.00423
 10 Cu   -0.00391   -0.00219   -0.00444
 11 Cu   -0.00369   -0.00131   -0.00322
 12 Cu   -0.00838   -0.00065    0.00352
 13 Cu   -0.02925    0.01112    0.02596
 14 Cu   -0.00956    0.00058    0.00219
 15 Cu   -0.01279   -0.00433    0.00102
 16 Cu   -0.00093    0.01399    0.03478
 17 Cu   -0.00558    0.00305    0.04469
 18 Cu    0.00058    0.00607    0.05104
 19 Cu    0.01304    0.00119    0.03942
 20 Cu   -0.00141   -0.01656   -0.04574
 21 Cu   -0.01496    0.00833   -0.00931
 22 Cu    0.00424    0.01411   -0.00697
 23 Cu   -0.00417   -0.00203    0.00219
 24 Cu   -0.00382   -0.00078    0.00091
 25 Cu   -0.00417   -0.00047   -0.00040
 26 Cu   -0.00465    0.00020    0.00014
 27 Cu   -0.00692   -0.00032    0.00245
 28 Cu   -0.00757    0.00197    0.00076
 29 Cu   -0.00960   -0.00089    0.00187
 30 Cu    0.00092   -0.00706    0.03948
 31 Cu    0.00530   -0.00588    0.03054
 32 Cu    0.00715    0.01519    0.02345
 33 Cu   -0.01674   -0.01251   -0.08451
 34 Cu   -0.00777    0.00040    0.00455
 35 Cu   -0.00616   -0.00290   -0.00067
 36 Cu   -0.02044    0.00547   -0.00962
 37 Cu   -0.00818    0.00039    0.00011
 38 Cu    0.00065    0.00762    0.04924
 39 Cu   -0.00703   -0.00454    0.04146
 40 Cu   -0.00156   -0.00811   -0.03364
 41 Cu    0.01092   -0.04519    0.00744
 42 Cu    0.02467    0.04581   -0.05537
 43 Cu   -0.00249   -0.00029   -0.00175
 44 Cu   -0.00335   -0.00083   -0.00068
 45 Cu   -0.00744   -0.00435    0.00186
 46 Cu   -0.00659   -0.00688    0.00092
 47 Cu   -0.01091   -0.00149    0.00149
 48 H    -0.00284    0.00463   -0.00074
 49 H    -0.00934   -0.00144   -0.00835
 50 H     0.00935    0.00311   -0.00453
 51 H     0.00125   -0.00595   -0.01359
 52 H     0.17010   -0.07058   -0.00849
 53 H     0.00505    0.00353    0.00058
 54 H     0.00175    0.00107   -0.00683
 55 H     0.00227    0.01394   -0.00193
 56 H     0.00027   -0.00757   -0.01048
 57 H     0.00061   -0.00144   -0.00087
 58 H     0.00012   -0.00184    0.00285
 59 H     0.00004    0.00066   -0.00066
 60 H     0.00140    0.00137    0.00015
 61 H     0.00214    0.00159   -0.00180
 62 H    -0.00060   -0.00258   -0.00854
 63 H    -0.00253   -0.00010   -0.01177
 64 H    -0.00142   -0.00424    0.00169
 65 O     0.00617   -0.00293    0.01227
 66 O     0.00120   -0.00296   -0.00580
 67 O     0.00198    0.00255    0.00539
 68 O    -0.01519   -0.00505   -0.00004
 69 O     0.00079   -0.00095   -0.00120
 70 O     0.00108    0.00091    0.00142
 71 O     0.00558   -0.00230    0.00510
 72 O    -0.00654    0.00264   -0.00027

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175549    1.488263   14.196507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455733    3.711340   14.174861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737698    1.481180   14.183450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020901    3.708516   14.205612    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328527    4.453286   16.278728    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005806    2.222245   16.324700    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736324    4.452196   16.370676    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430470    2.215157   16.296645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738850    5.916282   14.224153    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026352    8.156505   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307611    5.931075   14.195878    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587299    8.157880   14.184650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601028    6.682586   16.284946    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304222    8.901383   16.286092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029714    6.673543   16.283817    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291365    1.486549   14.199830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600731    3.705073   14.189430    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163905    4.451798   16.275199    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570114    2.218121   16.269868    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172003    5.932791   14.196612    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452381    8.160108   14.180471    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737978    8.886873   16.255853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448891    6.689113   16.282111    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164607    8.903288   16.258935    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304028    1.224727   20.057451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091276    2.075044   19.094608    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847423    2.098614   20.893486    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915150    4.300120   19.829947    ( 0.0000,  0.0000,  0.0000)
  52 H      3.225211    3.191674   17.348245    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646989    3.572591   20.085587    ( 0.0000,  0.0000,  0.0000)
  54 H      0.846069    4.734654   19.057136    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496651    1.299435   20.754139    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235752    3.454185   20.116943    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434897    5.902477   20.832770    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713516    6.632276   20.960809    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800871    8.684692   20.050649    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999927    8.754113   19.026163    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595790    7.829543   20.453615    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972869    8.462168   18.984625    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687863    5.593451   20.378920    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600468    7.177001   20.578141    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485936    2.106126   19.999173    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882892    4.249659   19.580319    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098672    8.678193   19.940852    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867145    2.182176   21.043287    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015899    6.778366   21.074633    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820539    8.698060   19.995059    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102719    4.475430   19.975156    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137668    6.375323   20.830824    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:09  -6.41   +inf  -266.279976    2             
iter:   2  13:29:14  -7.21  -4.60  -266.279941    2             
iter:   3  13:30:19  -7.90  -4.64  -266.279937    2             

Converged after 3 iterations.

Dipole moment: (31.926557, 29.122935, -1.044723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.940225
Potential:     +456.014825
External:        +0.000000
XC:            -124.981829
Entropy (-ST):   -0.541229
Local:          +10.897907
--------------------------
Free energy:   -266.550551
Extrapolated:  -266.279937

Fermi level: -3.18456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45694    0.23460
  0   295     -3.34906    0.20956
  0   296     -3.31562    0.19690
  0   297     -3.20839    0.13983

  1   294     -3.57960    0.24528
  1   295     -3.46864    0.23621
  1   296     -3.40818    0.22586
  1   297     -3.27804    0.17951



Forces in eV/Ang:
  0 Cu    0.00858    0.00580    0.04762
  1 Cu    0.00006   -0.00764    0.05255
  2 Cu   -0.00577    0.00290    0.04117
  3 Cu   -0.00175   -0.00464    0.04734
  4 Cu    0.03613    0.00298   -0.05102
  5 Cu   -0.01208    0.00193   -0.09020
  6 Cu    0.00103    0.01721   -0.01592
  7 Cu    0.00928   -0.00799   -0.07294
  8 Cu   -0.00532   -0.00018    0.00039
  9 Cu   -0.00660   -0.00002    0.00354
 10 Cu   -0.00564   -0.00163   -0.00375
 11 Cu   -0.00337   -0.00061   -0.00289
 12 Cu   -0.00833   -0.00048    0.00299
 13 Cu   -0.03273    0.01328    0.02799
 14 Cu   -0.00666   -0.00239    0.00080
 15 Cu   -0.00819   -0.00540    0.00126
 16 Cu   -0.00273    0.01353    0.03729
 17 Cu   -0.00740    0.00340    0.04768
 18 Cu    0.00234    0.00545    0.05314
 19 Cu    0.01313    0.00140    0.04130
 20 Cu   -0.00174   -0.01732   -0.04641
 21 Cu   -0.01457    0.00845   -0.01026
 22 Cu    0.00378    0.01429   -0.00568
 23 Cu   -0.00522   -0.00217    0.00091
 24 Cu   -0.00430   -0.00135   -0.00071
 25 Cu   -0.00155   -0.00142   -0.00096
 26 Cu   -0.00221   -0.00137   -0.00021
 27 Cu   -0.00554   -0.00095    0.00066
 28 Cu   -0.00648    0.00164    0.00092
 29 Cu   -0.00812   -0.00180    0.00080
 30 Cu   -0.00093   -0.00682    0.04081
 31 Cu    0.00371   -0.00608    0.03251
 32 Cu    0.00721    0.01504    0.02322
 33 Cu   -0.01671   -0.01216   -0.08375
 34 Cu   -0.00684    0.00110    0.00327
 35 Cu   -0.00529   -0.00067   -0.00119
 36 Cu   -0.02249    0.00719   -0.01316
 37 Cu   -0.00778    0.00118   -0.00102
 38 Cu    0.00070    0.00726    0.05250
 39 Cu   -0.00527   -0.00400    0.04435
 40 Cu   -0.00145   -0.00852   -0.03230
 41 Cu    0.01107   -0.04523    0.00683
 42 Cu    0.02471    0.04615   -0.05458
 43 Cu   -0.00366   -0.00001   -0.00189
 44 Cu   -0.00501   -0.00088   -0.00101
 45 Cu   -0.00951   -0.00171    0.00218
 46 Cu   -0.00890   -0.00530   -0.00124
 47 Cu   -0.00939   -0.00208    0.00023
 48 H    -0.00354    0.00536   -0.00112
 49 H    -0.01123   -0.00173   -0.01073
 50 H     0.01199    0.00322   -0.00496
 51 H     0.00170   -0.00537   -0.01308
 52 H     0.17323   -0.07311   -0.00953
 53 H     0.00477    0.00438    0.00049
 54 H     0.00078    0.00155   -0.00805
 55 H     0.00322    0.01633   -0.00148
 56 H     0.00054   -0.00710   -0.01012
 57 H     0.00063   -0.00119   -0.00105
 58 H     0.00007   -0.00166    0.00281
 59 H    -0.00001    0.00072   -0.00085
 60 H     0.00138    0.00150    0.00016
 61 H     0.00199    0.00132   -0.00191
 62 H    -0.00080   -0.00313   -0.01083
 63 H    -0.00269   -0.00077   -0.01205
 64 H    -0.00078   -0.00471    0.00203
 65 O     0.00498   -0.00421    0.01409
 66 O     0.00288   -0.00186   -0.00275
 67 O     0.00270    0.00332    0.00594
 68 O    -0.01742   -0.00548   -0.00148
 69 O     0.00120    0.00075   -0.00179
 70 O     0.00134    0.00144    0.00113
 71 O     0.00355   -0.00240    0.00722
 72 O    -0.00581    0.00366   -0.00019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175486    1.488245   14.196502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455679    3.711328   14.174880    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737656    1.481139   14.183385    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020865    3.708494   14.205586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328453    4.453249   16.278752    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005516    2.222299   16.324885    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736249    4.452166   16.370713    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430339    2.215057   16.296603    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738811    5.916245   14.224178    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026320    8.156476   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307584    5.931053   14.195865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587262    8.157858   14.184643    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600975    6.682547   16.284961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304160    8.901355   16.286093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029630    6.673492   16.283834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291302    1.486533   14.199848    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600691    3.705037   14.189420    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163709    4.451829   16.275098    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570019    2.218094   16.269852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171984    5.932770   14.196600    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452349    8.160083   14.180456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737907    8.886804   16.255860    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448829    6.689033   16.282115    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164504    8.903241   16.258931    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304035    1.224720   20.057430    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091149    2.074998   19.094660    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847406    2.098645   20.893497    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915094    4.300238   19.830028    ( 0.0000,  0.0000,  0.0000)
  52 H      3.226181    3.190859   17.347969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646925    3.572617   20.085615    ( 0.0000,  0.0000,  0.0000)
  54 H      0.845992    4.734646   19.057121    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496619    1.299513   20.754088    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235696    3.454272   20.116954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434914    5.902524   20.832754    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713553    6.632356   20.960850    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800864    8.684705   20.050635    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999939    8.754119   19.026166    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595807    7.829541   20.453621    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972877    8.462148   18.984602    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687891    5.593524   20.378921    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600507    7.177054   20.578189    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485895    2.106110   19.999176    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882863    4.249841   19.580472    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098692    8.678207   19.940806    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867145    2.182232   21.043311    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015943    6.778432   21.074633    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820538    8.698072   19.995064    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102611    4.475478   19.975162    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137732    6.375377   20.830827    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:59  -5.54   +inf  -266.280630    2             
iter:   2  13:34:04  -6.75  -4.37  -266.280379    2             
iter:   3  13:35:10  -6.64  -4.51  -266.280256    2             
iter:   4  13:36:15  -6.61  -4.72  -266.280207    2             
iter:   5  13:37:21  -8.09  -5.08  -266.280199    2             

Converged after 5 iterations.

Dipole moment: (31.928093, 29.127981, -1.044798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.149633
Potential:     +456.203785
External:        +0.000000
XC:            -124.960827
Entropy (-ST):   -0.541189
Local:          +10.897069
--------------------------
Free energy:   -266.550794
Extrapolated:  -266.280199

Fermi level: -3.18503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45743    0.23461
  0   295     -3.34954    0.20956
  0   296     -3.31606    0.19689
  0   297     -3.20880    0.13979

  1   294     -3.58006    0.24528
  1   295     -3.46916    0.23622
  1   296     -3.40864    0.22586
  1   297     -3.27859    0.17955



Forces in eV/Ang:
  0 Cu    0.00720    0.00540    0.04609
  1 Cu    0.00033   -0.00722    0.05161
  2 Cu   -0.00599    0.00230    0.03913
  3 Cu   -0.00330   -0.00433    0.04564
  4 Cu    0.03579    0.00312   -0.04988
  5 Cu   -0.01276    0.00203   -0.09017
  6 Cu    0.00129    0.01637   -0.01499
  7 Cu    0.01011   -0.00794   -0.07099
  8 Cu   -0.00622   -0.00011    0.00106
  9 Cu   -0.00570   -0.00046    0.00442
 10 Cu   -0.00378   -0.00226   -0.00387
 11 Cu   -0.00331   -0.00147   -0.00299
 12 Cu   -0.00810   -0.00057    0.00332
 13 Cu   -0.02834    0.01071    0.02553
 14 Cu   -0.01041    0.00115    0.00220
 15 Cu   -0.01349   -0.00381    0.00114
 16 Cu   -0.00118    0.01387    0.03519
 17 Cu   -0.00585    0.00313    0.04520
 18 Cu    0.00083    0.00596    0.05137
 19 Cu    0.01309    0.00124    0.03969
 20 Cu   -0.00156   -0.01655   -0.04567
 21 Cu   -0.01498    0.00839   -0.00931
 22 Cu    0.00407    0.01414   -0.00677
 23 Cu   -0.00405   -0.00186    0.00197
 24 Cu   -0.00383   -0.00046    0.00110
 25 Cu   -0.00387   -0.00045   -0.00010
 26 Cu   -0.00435    0.00018    0.00042
 27 Cu   -0.00694    0.00016    0.00243
 28 Cu   -0.00761    0.00240    0.00071
 29 Cu   -0.00907   -0.00045    0.00179
 30 Cu    0.00067   -0.00699    0.03966
 31 Cu    0.00503   -0.00592    0.03079
 32 Cu    0.00697    0.01515    0.02366
 33 Cu   -0.01673   -0.01260   -0.08439
 34 Cu   -0.00797    0.00050    0.00508
 35 Cu   -0.00644   -0.00273   -0.00061
 36 Cu   -0.01971    0.00511   -0.00907
 37 Cu   -0.00800    0.00048    0.00031
 38 Cu    0.00066    0.00755    0.04969
 39 Cu   -0.00680   -0.00440    0.04188
 40 Cu   -0.00161   -0.00805   -0.03341
 41 Cu    0.01098   -0.04521    0.00757
 42 Cu    0.02479    0.04582   -0.05522
 43 Cu   -0.00273    0.00017   -0.00179
 44 Cu   -0.00350   -0.00053   -0.00028
 45 Cu   -0.00751   -0.00433    0.00159
 46 Cu   -0.00685   -0.00662    0.00122
 47 Cu   -0.01050   -0.00138    0.00146
 48 H    -0.00372    0.00599   -0.00096
 49 H    -0.01088   -0.00185   -0.01128
 50 H     0.01266    0.00282   -0.00492
 51 H     0.00196   -0.00551   -0.01332
 52 H     0.17364   -0.07223   -0.00865
 53 H     0.00505    0.00434    0.00045
 54 H     0.00095    0.00143   -0.00849
 55 H     0.00329    0.01691   -0.00085
 56 H     0.00038   -0.00709   -0.00978
 57 H     0.00054   -0.00098   -0.00091
 58 H    -0.00027   -0.00168    0.00268
 59 H     0.00005    0.00075   -0.00070
 60 H     0.00138    0.00132    0.00046
 61 H     0.00218    0.00182   -0.00197
 62 H    -0.00090   -0.00315   -0.01120
 63 H    -0.00284   -0.00079   -0.01189
 64 H    -0.00061   -0.00474    0.00216
 65 O     0.00993   -0.00538    0.01838
 66 O    -0.00003   -0.00373   -0.00643
 67 O     0.00264    0.00361    0.01005
 68 O    -0.02385   -0.00945   -0.00188
 69 O     0.00152   -0.00058   -0.00112
 70 O     0.00137    0.00134    0.00130
 71 O     0.00572   -0.00458    0.00835
 72 O    -0.00640    0.00601    0.00021

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175409    1.488223   14.196496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455613    3.711313   14.174905    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737607    1.481089   14.183307    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020823    3.708466   14.205555    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328365    4.453204   16.278780    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005168    2.222361   16.325106    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736152    4.452133   16.370759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430174    2.214938   16.296552    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738764    5.916201   14.224208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026281    8.156441   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307550    5.931026   14.195851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587216    8.157831   14.184635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600910    6.682501   16.284980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304085    8.901323   16.286093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029528    6.673431   16.283856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291223    1.486513   14.199871    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600640    3.704991   14.189410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163474    4.451863   16.274981    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569903    2.218061   16.269833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171960    5.932746   14.196586    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452310    8.160054   14.180440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737822    8.886717   16.255868    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448754    6.688935   16.282121    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164379    8.903183   16.258926    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304036    1.224722   20.057403    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090982    2.074941   19.094693    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847416    2.098680   20.893505    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915029    4.300385   19.830127    ( 0.0000,  0.0000,  0.0000)
  52 H      3.227368    3.189864   17.347634    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646848    3.572654   20.085648    ( 0.0000,  0.0000,  0.0000)
  54 H      0.845892    4.734640   19.057088    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496590    1.299632   20.754034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235628    3.454379   20.116970    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434935    5.902584   20.832734    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713596    6.632454   20.960898    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800855    8.684720   20.050618    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999952    8.754126   19.026170    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595828    7.829539   20.453626    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972884    8.462118   18.984552    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687922    5.593606   20.378920    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600561    7.177112   20.578249    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485873    2.106078   19.999221    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882820    4.250059   19.580653    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098718    8.678229   19.940779    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867090    2.182270   21.043333    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016000    6.778515   21.074634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820538    8.698090   19.995072    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102482    4.475523   19.975192    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137809    6.375465   20.830832    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:05  -6.49   +inf  -266.280504    2             
iter:   2  13:40:10  -7.20  -4.52  -266.280518    2             
iter:   3  13:41:16  -7.99  -4.66  -266.280501    2             

Converged after 3 iterations.

Dipole moment: (31.929404, 29.134103, -1.044494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.957184
Potential:     +456.029955
External:        +0.000000
XC:            -124.978898
Entropy (-ST):   -0.541215
Local:          +10.896233
--------------------------
Free energy:   -266.551108
Extrapolated:  -266.280501

Fermi level: -3.18464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45705    0.23461
  0   295     -3.34920    0.20957
  0   296     -3.31570    0.19690
  0   297     -3.20848    0.13983

  1   294     -3.57968    0.24528
  1   295     -3.46878    0.23622
  1   296     -3.40827    0.22586
  1   297     -3.27825    0.17958



Forces in eV/Ang:
  0 Cu    0.00745    0.00544    0.04677
  1 Cu    0.00026   -0.00724    0.05215
  2 Cu   -0.00587    0.00234    0.03994
  3 Cu   -0.00300   -0.00432    0.04639
  4 Cu    0.03551    0.00327   -0.05087
  5 Cu   -0.01281    0.00201   -0.09092
  6 Cu    0.00156    0.01692   -0.01596
  7 Cu    0.00970   -0.00806   -0.07270
  8 Cu   -0.00514    0.00010   -0.00036
  9 Cu   -0.00573   -0.00001    0.00309
 10 Cu   -0.00514   -0.00110   -0.00310
 11 Cu   -0.00372   -0.00039   -0.00208
 12 Cu   -0.01029   -0.00001    0.00226
 13 Cu   -0.03331    0.01372    0.02804
 14 Cu   -0.00511   -0.00232   -0.00009
 15 Cu   -0.00597   -0.00512    0.00100
 16 Cu   -0.00149    0.01388    0.03612
 17 Cu   -0.00613    0.00306    0.04615
 18 Cu    0.00113    0.00591    0.05202
 19 Cu    0.01309    0.00114    0.04026
 20 Cu   -0.00144   -0.01711   -0.04659
 21 Cu   -0.01487    0.00839   -0.01009
 22 Cu    0.00436    0.01404   -0.00642
 23 Cu   -0.00446   -0.00221    0.00116
 24 Cu   -0.00419   -0.00158   -0.00034
 25 Cu   -0.00242   -0.00126   -0.00030
 26 Cu   -0.00292   -0.00120   -0.00063
 27 Cu   -0.00706   -0.00063   -0.00014
 28 Cu   -0.00795    0.00155    0.00052
 29 Cu   -0.00785   -0.00179    0.00073
 30 Cu    0.00029   -0.00702    0.04014
 31 Cu    0.00478   -0.00581    0.03156
 32 Cu    0.00727    0.01521    0.02297
 33 Cu   -0.01682   -0.01209   -0.08440
 34 Cu   -0.00721    0.00116    0.00301
 35 Cu   -0.00557   -0.00062   -0.00189
 36 Cu   -0.02191    0.00745   -0.01471
 37 Cu   -0.00901    0.00113   -0.00212
 38 Cu    0.00067    0.00760    0.05072
 39 Cu   -0.00652   -0.00443    0.04277
 40 Cu   -0.00159   -0.00858   -0.03343
 41 Cu    0.01073   -0.04544    0.00681
 42 Cu    0.02435    0.04586   -0.05514
 43 Cu   -0.00342   -0.00004   -0.00252
 44 Cu   -0.00433   -0.00093   -0.00100
 45 Cu   -0.00845   -0.00138    0.00221
 46 Cu   -0.00735   -0.00477   -0.00198
 47 Cu   -0.00864   -0.00228   -0.00054
 48 H    -0.00329    0.00510   -0.00062
 49 H    -0.01071   -0.00215   -0.00869
 50 H     0.01020    0.00299   -0.00462
 51 H     0.00230   -0.00490   -0.01248
 52 H     0.17807   -0.07516   -0.00974
 53 H     0.00449    0.00440    0.00096
 54 H     0.00061    0.00117   -0.00685
 55 H     0.00212    0.01527   -0.00163
 56 H     0.00039   -0.00653   -0.00936
 57 H     0.00049   -0.00051   -0.00092
 58 H    -0.00018   -0.00133    0.00267
 59 H     0.00038    0.00088   -0.00079
 60 H     0.00143    0.00144    0.00059
 61 H     0.00191    0.00137   -0.00157
 62 H    -0.00063   -0.00302   -0.01028
 63 H    -0.00255   -0.00042   -0.01163
 64 H    -0.00080   -0.00366    0.00211
 65 O     0.00728   -0.00706    0.01967
 66 O     0.00260   -0.00220   -0.00304
 67 O     0.00334    0.00389    0.01016
 68 O    -0.02516   -0.00928   -0.00361
 69 O     0.00220    0.00120   -0.00182
 70 O     0.00143    0.00173    0.00044
 71 O     0.00293   -0.00444    0.01068
 72 O    -0.00547    0.00656    0.00020

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175319    1.488196   14.196487    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455535    3.711296   14.174932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737545    1.481030   14.183215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020772    3.708433   14.205520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328251    4.453151   16.278811    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004737    2.222441   16.325379    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736042    4.452088   16.370809    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429986    2.214791   16.296488    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738707    5.916146   14.224243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026233    8.156397   14.185681    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307511    5.930992   14.195835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587163    8.157796   14.184624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600829    6.682444   16.284998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303991    8.901283   16.286092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029408    6.673355   16.283880    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291128    1.486491   14.199897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600580    3.704940   14.189394    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163185    4.451908   16.274826    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569759    2.218023   16.269806    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171929    5.932718   14.196566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452262    8.160018   14.180420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737716    8.886618   16.255877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448661    6.688821   16.282123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164232    8.903110   16.258915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304031    1.224733   20.057369    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090765    2.074869   19.094712    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847450    2.098721   20.893513    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914955    4.300567   19.830252    ( 0.0000,  0.0000,  0.0000)
  52 H      3.228832    3.188638   17.347221    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646754    3.572705   20.085689    ( 0.0000,  0.0000,  0.0000)
  54 H      0.845764    4.734636   19.057037    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496561    1.299799   20.753976    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235546    3.454513   20.116994    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434960    5.902659   20.832709    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713648    6.632574   20.960957    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800843    8.684740   20.050597    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999969    8.754134   19.026176    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595853    7.829537   20.453633    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972891    8.462077   18.984473    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687958    5.593701   20.378919    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600633    7.177178   20.578326    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485869    2.106020   19.999320    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882765    4.250326   19.580880    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098755    8.678264   19.940777    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866964    2.182287   21.043347    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016074    6.778621   21.074634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820540    8.698114   19.995080    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102322    4.475565   19.975255    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137903    6.375594   20.830841    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:54  -6.07   +inf  -266.281170    2             
iter:   2  13:45:00  -6.33  -4.11  -266.281027    2             
iter:   3  13:46:05  -7.12  -4.28  -266.280947    2             
iter:   4  13:47:11  -7.39  -4.73  -266.280917    2             
iter:   5  13:48:16  -7.86  -4.92  -266.280901    2             

Converged after 5 iterations.

Dipole moment: (31.931207, 29.141512, -1.044781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.091510
Potential:     +456.149809
External:        +0.000000
XC:            -124.964269
Entropy (-ST):   -0.541184
Local:          +10.895661
--------------------------
Free energy:   -266.551494
Extrapolated:  -266.280901

Fermi level: -3.18500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45741    0.23461
  0   295     -3.34955    0.20957
  0   296     -3.31600    0.19688
  0   297     -3.20883    0.13983

  1   294     -3.58005    0.24528
  1   295     -3.46917    0.23622
  1   296     -3.40863    0.22587
  1   297     -3.27870    0.17963



Forces in eV/Ang:
  0 Cu    0.00743    0.00539    0.04619
  1 Cu    0.00031   -0.00725    0.05165
  2 Cu   -0.00587    0.00231    0.03929
  3 Cu   -0.00296   -0.00435    0.04582
  4 Cu    0.03566    0.00338   -0.05027
  5 Cu   -0.01292    0.00191   -0.09075
  6 Cu    0.00115    0.01637   -0.01544
  7 Cu    0.01015   -0.00809   -0.07183
  8 Cu   -0.00571   -0.00009    0.00082
  9 Cu   -0.00563   -0.00045    0.00421
 10 Cu   -0.00385   -0.00203   -0.00367
 11 Cu   -0.00301   -0.00137   -0.00309
 12 Cu   -0.00786   -0.00049    0.00226
 13 Cu   -0.02731    0.01058    0.02451
 14 Cu   -0.01182    0.00163    0.00147
 15 Cu   -0.01466   -0.00276    0.00052
 16 Cu   -0.00152    0.01382    0.03548
 17 Cu   -0.00612    0.00313    0.04559
 18 Cu    0.00112    0.00595    0.05157
 19 Cu    0.01307    0.00122    0.03985
 20 Cu   -0.00175   -0.01681   -0.04617
 21 Cu   -0.01510    0.00848   -0.00977
 22 Cu    0.00394    0.01417   -0.00679
 23 Cu   -0.00404   -0.00193    0.00129
 24 Cu   -0.00388   -0.00049    0.00072
 25 Cu   -0.00354   -0.00064   -0.00016
 26 Cu   -0.00398   -0.00018    0.00010
 27 Cu   -0.00692    0.00041    0.00163
 28 Cu   -0.00768    0.00293   -0.00013
 29 Cu   -0.00844   -0.00043    0.00075
 30 Cu    0.00031   -0.00700    0.03966
 31 Cu    0.00472   -0.00590    0.03088
 32 Cu    0.00676    0.01514    0.02347
 33 Cu   -0.01669   -0.01246   -0.08460
 34 Cu   -0.00827    0.00091    0.00526
 35 Cu   -0.00666   -0.00226   -0.00108
 36 Cu   -0.01865    0.00461   -0.00911
 37 Cu   -0.00796    0.00089    0.00014
 38 Cu    0.00070    0.00759    0.04999
 39 Cu   -0.00650   -0.00433    0.04213
 40 Cu   -0.00162   -0.00824   -0.03360
 41 Cu    0.01097   -0.04551    0.00720
 42 Cu    0.02492    0.04579   -0.05534
 43 Cu   -0.00303    0.00052   -0.00236
 44 Cu   -0.00385   -0.00050   -0.00033
 45 Cu   -0.00782   -0.00437    0.00029
 46 Cu   -0.00734   -0.00660    0.00062
 47 Cu   -0.01003   -0.00146    0.00089
 48 H    -0.00214    0.00339   -0.00032
 49 H    -0.00708   -0.00182   -0.00226
 50 H     0.00402    0.00327   -0.00350
 51 H     0.00172   -0.00512   -0.01262
 52 H     0.17831   -0.07395   -0.00871
 53 H     0.00416    0.00299    0.00098
 54 H     0.00195    0.00001   -0.00369
 55 H    -0.00002    0.01000   -0.00277
 56 H     0.00027   -0.00677   -0.00877
 57 H     0.00035   -0.00025   -0.00078
 58 H    -0.00023   -0.00132    0.00249
 59 H     0.00055    0.00085   -0.00066
 60 H     0.00129    0.00117    0.00113
 61 H     0.00219    0.00203   -0.00171
 62 H    -0.00007   -0.00186   -0.00591
 63 H    -0.00181    0.00103   -0.01042
 64 H    -0.00192   -0.00179    0.00163
 65 O     0.00535   -0.00437    0.01275
 66 O    -0.00008   -0.00457   -0.00790
 67 O     0.00240    0.00244    0.00697
 68 O    -0.01742   -0.00531   -0.00257
 69 O     0.00182   -0.00133   -0.00108
 70 O     0.00098    0.00117    0.00025
 71 O     0.00530   -0.00330    0.00490
 72 O    -0.00559    0.00350    0.00019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175209    1.488162   14.196477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455439    3.711273   14.174966    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737472    1.480956   14.183103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020711    3.708392   14.205477    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328115    4.453085   16.278846    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004219    2.222534   16.325706    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735894    4.452039   16.370871    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429739    2.214617   16.296407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738638    5.916079   14.224284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026175    8.156344   14.185679    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307463    5.930950   14.195817    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587097    8.157752   14.184610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600729    6.682377   16.285021    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303875    8.901237   16.286088    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029263    6.673263   16.283906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291008    1.486465   14.199933    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600502    3.704876   14.189374    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162839    4.451958   16.274643    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569582    2.217976   16.269774    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171891    5.932685   14.196541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452202    8.159975   14.180397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737587    8.886491   16.255882    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448546    6.688677   16.282126    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164050    8.903021   16.258902    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304023    1.224750   20.057328    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090497    2.074777   19.094736    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847495    2.098770   20.893524    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914866    4.300796   19.830409    ( 0.0000,  0.0000,  0.0000)
  52 H      3.230653    3.187117   17.346710    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646636    3.572768   20.085739    ( 0.0000,  0.0000,  0.0000)
  54 H      0.845603    4.734629   19.056972    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496526    1.300008   20.753907    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235444    3.454683   20.117030    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434990    5.902756   20.832679    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713709    6.632725   20.961029    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800830    8.684764   20.050570    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999990    8.754143   19.026185    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595884    7.829536   20.453640    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972900    8.462026   18.984372    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688002    5.593819   20.378921    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600724    7.177263   20.578424    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485879    2.105939   19.999466    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882686    4.250650   19.581150    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098803    8.678309   19.940795    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866774    2.182292   21.043354    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016169    6.778749   21.074636    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820543    8.698144   19.995089    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102126    4.475606   19.975343    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138021    6.375768   20.830854    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:51  -6.13   +inf  -266.281482    2             
iter:   2  13:51:56  -6.62  -4.29  -266.281424    2             
iter:   3  13:53:02  -7.55  -4.34  -266.281393    2             

Converged after 3 iterations.

Dipole moment: (31.932769, 29.150941, -1.045073) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.176159
Potential:     +456.223685
External:        +0.000000
XC:            -124.952949
Entropy (-ST):   -0.541166
Local:          +10.894613
--------------------------
Free energy:   -266.551976
Extrapolated:  -266.281393

Fermi level: -3.18527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45772    0.23462
  0   295     -3.34984    0.20958
  0   296     -3.31626    0.19687
  0   297     -3.20911    0.13983

  1   294     -3.58028    0.24528
  1   295     -3.46949    0.23623
  1   296     -3.40891    0.22587
  1   297     -3.27910    0.17969



Forces in eV/Ang:
  0 Cu    0.00669    0.00549    0.04642
  1 Cu    0.00044   -0.00708    0.05187
  2 Cu   -0.00596    0.00225    0.03930
  3 Cu   -0.00387   -0.00427    0.04581
  4 Cu    0.03514    0.00292   -0.05010
  5 Cu   -0.01338    0.00193   -0.09059
  6 Cu    0.00186    0.01627   -0.01545
  7 Cu    0.00995   -0.00818   -0.07172
  8 Cu   -0.00486   -0.00052   -0.00024
  9 Cu   -0.00464   -0.00065    0.00329
 10 Cu   -0.00436   -0.00132   -0.00102
 11 Cu   -0.00367   -0.00088   -0.00038
 12 Cu   -0.01238    0.00025    0.00381
 13 Cu   -0.03427    0.01355    0.03047
 14 Cu   -0.00249   -0.00250    0.00074
 15 Cu   -0.00286   -0.00642    0.00259
 16 Cu   -0.00062    0.01387    0.03539
 17 Cu   -0.00542    0.00299    0.04532
 18 Cu    0.00039    0.00593    0.05119
 19 Cu    0.01327    0.00111    0.03950
 20 Cu   -0.00123   -0.01654   -0.04592
 21 Cu   -0.01488    0.00832   -0.00944
 22 Cu    0.00458    0.01385   -0.00646
 23 Cu   -0.00356   -0.00149    0.00196
 24 Cu   -0.00421   -0.00090    0.00125
 25 Cu   -0.00294   -0.00071    0.00121
 26 Cu   -0.00345   -0.00049    0.00007
 27 Cu   -0.00858    0.00062    0.00107
 28 Cu   -0.00960    0.00180    0.00242
 29 Cu   -0.00722   -0.00071    0.00292
 30 Cu    0.00114   -0.00694    0.03967
 31 Cu    0.00550   -0.00573    0.03089
 32 Cu    0.00716    0.01523    0.02369
 33 Cu   -0.01702   -0.01251   -0.08441
 34 Cu   -0.00776    0.00070    0.00401
 35 Cu   -0.00625   -0.00082   -0.00177
 36 Cu   -0.02205    0.00799   -0.01465
 37 Cu   -0.01045    0.00042   -0.00108
 38 Cu    0.00054    0.00751    0.04950
 39 Cu   -0.00741   -0.00451    0.04182
 40 Cu   -0.00182   -0.00815   -0.03349
 41 Cu    0.01049   -0.04507    0.00762
 42 Cu    0.02399    0.04567   -0.05509
 43 Cu   -0.00358    0.00070   -0.00218
 44 Cu   -0.00359   -0.00013    0.00012
 45 Cu   -0.00723   -0.00015    0.00476
 46 Cu   -0.00591   -0.00290   -0.00063
 47 Cu   -0.00765   -0.00240    0.00074
 48 H    -0.00017    0.00023    0.00089
 49 H    -0.00489   -0.00231    0.00637
 50 H    -0.00488    0.00364   -0.00223
 51 H     0.00196   -0.00419   -0.01101
 52 H     0.18563   -0.07863   -0.00998
 53 H     0.00302    0.00198    0.00233
 54 H     0.00215   -0.00108    0.00148
 55 H    -0.00401    0.00327   -0.00541
 56 H    -0.00026   -0.00581   -0.00829
 57 H     0.00049    0.00032   -0.00071
 58 H     0.00019   -0.00052    0.00259
 59 H     0.00126    0.00113   -0.00068
 60 H     0.00149    0.00140    0.00105
 61 H     0.00181    0.00135   -0.00063
 62 H     0.00088   -0.00082   -0.00097
 63 H    -0.00090    0.00281   -0.00942
 64 H    -0.00299    0.00128    0.00120
 65 O    -0.00070   -0.00636    0.01158
 66 O     0.00422   -0.00187   -0.00416
 67 O     0.00341    0.00265    0.00506
 68 O    -0.01603   -0.00296   -0.00495
 69 O     0.00295    0.00154   -0.00229
 70 O     0.00104    0.00185   -0.00147
 71 O     0.00055   -0.00209    0.00670
 72 O    -0.00366    0.00309    0.00005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175078    1.488117   14.196461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455326    3.711243   14.175005    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737381    1.480868   14.182977    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020636    3.708341   14.205435    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327930    4.453006   16.278893    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003561    2.222656   16.326125    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735736    4.451970   16.370945    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429468    2.214393   16.296311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738557    5.915998   14.224336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026101    8.156278   14.185680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307405    5.930898   14.195802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587018    8.157698   14.184594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600597    6.682298   16.285046    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303722    8.901179   16.286090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029091    6.673150   16.283946    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290859    1.486431   14.199977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600406    3.704803   14.189346    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162405    4.452027   16.274401    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569353    2.217916   16.269731    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171841    5.932647   14.196509    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452129    8.159924   14.180372    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737431    8.886347   16.255900    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448409    6.688514   16.282128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163837    8.902907   16.258885    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304020    1.224760   20.057281    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090172    2.074660   19.094802    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847514    2.098831   20.893543    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914759    4.301088   19.830615    ( 0.0000,  0.0000,  0.0000)
  52 H      3.232947    3.185206   17.346070    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646481    3.572844   20.085807    ( 0.0000,  0.0000,  0.0000)
  54 H      0.845401    4.734616   19.056914    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496465    1.300241   20.753814    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235315    3.454903   20.117085    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435027    5.902883   20.832643    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713786    6.632918   20.961116    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800817    8.684796   20.050537    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000016    8.754155   19.026198    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595922    7.829535   20.453654    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972914    8.461967   18.984263    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688063    5.593973   20.378931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600835    7.177385   20.578544    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485882    2.105820   19.999663    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882594    4.251056   19.581490    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098868    8.678367   19.940829    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866510    2.182291   21.043344    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016297    6.778919   21.074635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820547    8.698186   19.995091    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101865    4.475653   19.975469    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138177    6.375995   20.830871    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:47  -5.83   +inf  -266.282073    2             
iter:   2  13:58:52  -6.91  -4.44  -266.282028    2             
iter:   3  13:59:58  -7.55  -4.49  -266.281995    2             

Converged after 3 iterations.

Dipole moment: (31.935749, 29.161673, -1.045225) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.045867
Potential:     +456.104016
External:        +0.000000
XC:            -124.964336
Entropy (-ST):   -0.541167
Local:          +10.894775
--------------------------
Free energy:   -266.552579
Extrapolated:  -266.281995

Fermi level: -3.18511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45757    0.23462
  0   295     -3.34972    0.20959
  0   296     -3.31603    0.19684
  0   297     -3.20905    0.13989

  1   294     -3.58021    0.24528
  1   295     -3.46935    0.23623
  1   296     -3.40878    0.22587
  1   297     -3.27905    0.17974



Forces in eV/Ang:
  0 Cu    0.00913    0.00535    0.04683
  1 Cu    0.00005   -0.00779    0.05210
  2 Cu   -0.00551    0.00250    0.04014
  3 Cu   -0.00083   -0.00468    0.04672
  4 Cu    0.03636    0.00370   -0.05077
  5 Cu   -0.01226    0.00163   -0.09109
  6 Cu   -0.00007    0.01633   -0.01572
  7 Cu    0.01003   -0.00840   -0.07336
  8 Cu   -0.00558    0.00070    0.00227
  9 Cu   -0.00723    0.00045    0.00486
 10 Cu   -0.00466   -0.00167   -0.00485
 11 Cu   -0.00188   -0.00051   -0.00475
 12 Cu   -0.00275   -0.00029    0.00225
 13 Cu   -0.02588    0.01213    0.02464
 14 Cu   -0.01528    0.00287    0.00038
 15 Cu   -0.01778    0.00044    0.00157
 16 Cu   -0.00359    0.01357    0.03681
 17 Cu   -0.00784    0.00356    0.04716
 18 Cu    0.00293    0.00583    0.05283
 19 Cu    0.01282    0.00143    0.04078
 20 Cu   -0.00296   -0.01723   -0.04666
 21 Cu   -0.01545    0.00872   -0.01053
 22 Cu    0.00297    0.01437   -0.00588
 23 Cu   -0.00509   -0.00202    0.00009
 24 Cu   -0.00352   -0.00077   -0.00091
 25 Cu   -0.00171   -0.00099   -0.00052
 26 Cu   -0.00253   -0.00042    0.00078
 27 Cu   -0.00378   -0.00003    0.00244
 28 Cu   -0.00371    0.00364   -0.00083
 29 Cu   -0.00728   -0.00071   -0.00048
 30 Cu   -0.00173   -0.00696    0.04001
 31 Cu    0.00284   -0.00627    0.03155
 32 Cu    0.00573    0.01505    0.02391
 33 Cu   -0.01651   -0.01228   -0.08356
 34 Cu   -0.00648    0.00153    0.00498
 35 Cu   -0.00528   -0.00142    0.00015
 36 Cu   -0.01882    0.00488   -0.00792
 37 Cu   -0.00398    0.00270    0.00146
 38 Cu    0.00101    0.00775    0.05156
 39 Cu   -0.00449   -0.00378    0.04343
 40 Cu   -0.00146   -0.00853   -0.03291
 41 Cu    0.01169   -0.04612    0.00672
 42 Cu    0.02609    0.04604   -0.05470
 43 Cu   -0.00311    0.00039   -0.00105
 44 Cu   -0.00513   -0.00079   -0.00018
 45 Cu   -0.00988   -0.00540   -0.00137
 46 Cu   -0.01048   -0.00828    0.00120
 47 Cu   -0.01061   -0.00068    0.00161
 48 H     0.00189   -0.00304    0.00121
 49 H     0.00014   -0.00195    0.01752
 50 H    -0.01568    0.00461   -0.00028
 51 H     0.00011   -0.00353   -0.01023
 52 H     0.18789   -0.07934   -0.00997
 53 H     0.00163   -0.00033    0.00242
 54 H     0.00356   -0.00286    0.00647
 55 H    -0.00799   -0.00580   -0.00810
 56 H    -0.00040   -0.00600   -0.00687
 57 H     0.00083    0.00026   -0.00104
 58 H     0.00050   -0.00011    0.00243
 59 H     0.00104    0.00110   -0.00059
 60 H     0.00129    0.00105    0.00143
 61 H     0.00254    0.00252   -0.00112
 62 H     0.00210    0.00123    0.00715
 63 H     0.00071    0.00564   -0.00738
 64 H    -0.00458    0.00452    0.00064
 65 O    -0.00985   -0.00051   -0.00202
 66 O     0.00283   -0.00227   -0.00493
 67 O     0.00333    0.00067   -0.00312
 68 O     0.00153    0.00792   -0.00339
 69 O     0.00185   -0.00078   -0.00158
 70 O     0.00076    0.00095   -0.00096
 71 O     0.00110    0.00209   -0.00351
 72 O    -0.00232   -0.00354   -0.00004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174919    1.488066   14.196451    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455181    3.711211   14.175058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737268    1.480760   14.182816    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020551    3.708282   14.205373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327737    4.452909   16.278944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002783    2.222803   16.326624    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735505    4.451902   16.371030    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429096    2.214144   16.296196    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738453    5.915899   14.224391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026014    8.156198   14.185674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307342    5.930833   14.195781    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586927    8.157630   14.184579    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600452    6.682201   16.285081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303556    8.901116   16.286083    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028888    6.673014   16.283983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290682    1.486395   14.200035    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600291    3.704715   14.189319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161887    4.452105   16.274124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569096    2.217852   16.269689    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171780    5.932603   14.196475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452033    8.159860   14.180345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737230    8.886158   16.255904    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448224    6.688301   16.282136    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163571    8.902773   16.258868    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304032    1.224746   20.057230    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089808    2.074514   19.094974    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847451    2.098912   20.893583    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914621    4.301456   19.830882    ( 0.0000,  0.0000,  0.0000)
  52 H      3.235799    3.182841   17.345283    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646278    3.572923   20.085896    ( 0.0000,  0.0000,  0.0000)
  54 H      0.845159    4.734587   19.056888    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496353    1.300457   20.753679    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235154    3.455179   20.117168    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435073    5.903044   20.832597    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713881    6.633161   20.961220    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800804    8.684837   20.050498    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000048    8.754168   19.026219    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595971    7.829539   20.453672    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972941    8.461908   18.984187    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688148    5.594184   20.378963    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600962    7.177565   20.578688    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485830    2.105688   19.999854    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882481    4.251556   19.581907    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098953    8.678432   19.940842    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866246    2.182337   21.043320    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016456    6.779125   21.074634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820551    8.698237   19.995087    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101532    4.475726   19.975588    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138384    6.376251   20.830893    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:44  -5.14   +inf  -266.283772    3             
iter:   2  14:05:49  -5.99  -3.98  -266.283121    2             
iter:   3  14:06:55  -6.56  -4.06  -266.282897    2             
iter:   4  14:08:00  -6.04  -4.40  -266.282754    2             
iter:   5  14:09:06  -7.20  -4.73  -266.282737    2             
iter:   6  14:10:11  -7.72  -4.94  -266.282735    2             

Converged after 6 iterations.

Dipole moment: (31.935615, 29.175380, -1.045971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.062885
Potential:     +456.116348
External:        +0.000000
XC:            -124.962632
Entropy (-ST):   -0.541144
Local:          +10.897006
--------------------------
Free energy:   -266.553307
Extrapolated:  -266.282735

Fermi level: -3.18573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45828    0.23463
  0   295     -3.35038    0.20960
  0   296     -3.31658    0.19682
  0   297     -3.20968    0.13990

  1   294     -3.58080    0.24528
  1   295     -3.47008    0.23624
  1   296     -3.40943    0.22588
  1   297     -3.27988    0.17985



Forces in eV/Ang:
  0 Cu    0.00778    0.00558    0.04693
  1 Cu    0.00045   -0.00744    0.05212
  2 Cu   -0.00576    0.00250    0.03971
  3 Cu   -0.00252   -0.00451    0.04629
  4 Cu    0.03547    0.00313   -0.05033
  5 Cu   -0.01333    0.00170   -0.09104
  6 Cu    0.00089    0.01528   -0.01583
  7 Cu    0.01063   -0.00847   -0.07235
  8 Cu   -0.00552   -0.00098    0.00143
  9 Cu   -0.00505   -0.00148    0.00509
 10 Cu   -0.00335   -0.00233   -0.00138
 11 Cu   -0.00249   -0.00228   -0.00163
 12 Cu   -0.00867   -0.00052    0.00263
 13 Cu   -0.02407    0.00846    0.02414
 14 Cu   -0.01483    0.00310    0.00256
 15 Cu   -0.01886   -0.00278   -0.00023
 16 Cu   -0.00196    0.01349    0.03601
 17 Cu   -0.00649    0.00327    0.04614
 18 Cu    0.00152    0.00576    0.05194
 19 Cu    0.01315    0.00132    0.04035
 20 Cu   -0.00232   -0.01642   -0.04609
 21 Cu   -0.01527    0.00875   -0.01012
 22 Cu    0.00350    0.01409   -0.00674
 23 Cu   -0.00347   -0.00127    0.00112
 24 Cu   -0.00379    0.00034    0.00183
 25 Cu   -0.00358   -0.00014    0.00129
 26 Cu   -0.00414    0.00043    0.00131
 27 Cu   -0.00806    0.00235    0.00231
 28 Cu   -0.00862    0.00432    0.00068
 29 Cu   -0.00700    0.00084    0.00134
 30 Cu   -0.00017   -0.00670    0.04014
 31 Cu    0.00416   -0.00600    0.03123
 32 Cu    0.00586    0.01525    0.02415
 33 Cu   -0.01688   -0.01300   -0.08448
 34 Cu   -0.00923    0.00077    0.00758
 35 Cu   -0.00795   -0.00260   -0.00104
 36 Cu   -0.01638    0.00297   -0.00673
 37 Cu   -0.00927    0.00025    0.00191
 38 Cu    0.00072    0.00744    0.05028
 39 Cu   -0.00619   -0.00410    0.04245
 40 Cu   -0.00185   -0.00783   -0.03362
 41 Cu    0.01124   -0.04547    0.00744
 42 Cu    0.02522    0.04566   -0.05533
 43 Cu   -0.00388    0.00183   -0.00240
 44 Cu   -0.00409    0.00032    0.00114
 45 Cu   -0.00784   -0.00393    0.00040
 46 Cu   -0.00800   -0.00517    0.00160
 47 Cu   -0.00959   -0.00157    0.00217
 48 H     0.00321   -0.00605    0.00146
 49 H     0.00389   -0.00087    0.02307
 50 H    -0.02340    0.00537    0.00117
 51 H    -0.00033   -0.00480   -0.01102
 52 H     0.18876   -0.07654   -0.00799
 53 H     0.00113   -0.00292    0.00246
 54 H     0.00566   -0.00375    0.01047
 55 H    -0.00987   -0.01321   -0.00964
 56 H    -0.00003   -0.00683   -0.00661
 57 H     0.00036    0.00021   -0.00059
 58 H     0.00157   -0.00038    0.00215
 59 H     0.00114    0.00093   -0.00063
 60 H     0.00150    0.00091    0.00025
 61 H     0.00244    0.00271   -0.00098
 62 H     0.00282    0.00292    0.01239
 63 H     0.00208    0.00740   -0.00542
 64 H    -0.00585    0.00601   -0.00032
 65 O    -0.01556    0.00676   -0.01943
 66 O     0.00093   -0.00857   -0.01570
 67 O    -0.00036   -0.00262   -0.01543
 68 O     0.02508    0.01961   -0.00019
 69 O    -0.00101   -0.00452   -0.00055
 70 O    -0.00041    0.00051   -0.00023
 71 O     0.00672    0.00688   -0.01489
 72 O    -0.00456   -0.01265   -0.00158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174729    1.487998   14.196442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455011    3.711163   14.175127    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737139    1.480627   14.182634    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020454    3.708202   14.205306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327502    4.452789   16.279003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001880    2.222956   16.327205    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735193    4.451837   16.371141    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428602    2.213848   16.296044    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738333    5.915783   14.224456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025910    8.156108   14.185675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307263    5.930757   14.195764    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586815    8.157551   14.184566    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600269    6.682097   16.285127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303349    8.901049   16.286075    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028652    6.672857   16.284028    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290460    1.486349   14.200122    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600143    3.704604   14.189285    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161287    4.452179   16.273815    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568776    2.217770   16.269649    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171702    5.932558   14.196431    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451918    8.159788   14.180320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736990    8.885924   16.255900    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447999    6.688049   16.282154    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163253    8.902609   16.258852    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304070    1.224687   20.057176    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089417    2.074342   19.095296    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847251    2.099018   20.893656    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914444    4.301910   19.831220    ( 0.0000,  0.0000,  0.0000)
  52 H      3.239263    3.179971   17.344330    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646014    3.572990   20.086010    ( 0.0000,  0.0000,  0.0000)
  54 H      0.844877    4.734533   19.056920    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496174    1.300615   20.753488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234956    3.455520   20.117289    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435128    5.903247   20.832543    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714005    6.633463   20.961344    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800790    8.684887   20.050449    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000086    8.754181   19.026240    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596031    7.829549   20.453697    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972987    8.461860   18.984175    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688272    5.594469   20.379032    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601101    7.177824   20.578856    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485684    2.105579   19.999938    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882330    4.252135   19.582360    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099040    8.678486   19.940762    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866116    2.182504   21.043300    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016636    6.779355   21.074641    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820548    8.698296   19.995081    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101142    4.475858   19.975636    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138640    6.376492   20.830912    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:55  -5.57   +inf  -266.283924    2             
iter:   2  14:13:00  -6.33  -4.09  -266.283847    2             
iter:   3  14:14:06  -7.11  -4.22  -266.283732    2             
iter:   4  14:15:11  -6.73  -4.51  -266.283693    2             
iter:   5  14:16:17  -7.37  -4.73  -266.283689    2             
iter:   6  14:17:22  -7.78  -4.91  -266.283684    2             

Converged after 6 iterations.

Dipole moment: (31.938180, 29.191134, -1.045841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.019965
Potential:     +456.078248
External:        +0.000000
XC:            -124.970242
Entropy (-ST):   -0.541118
Local:          +10.898834
--------------------------
Free energy:   -266.554243
Extrapolated:  -266.283684

Fermi level: -3.18560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45812    0.23463
  0   295     -3.35030    0.20962
  0   296     -3.31641    0.19680
  0   297     -3.20959    0.13992

  1   294     -3.58068    0.24528
  1   295     -3.46998    0.23625
  1   296     -3.40932    0.22589
  1   297     -3.27997    0.17996



Forces in eV/Ang:
  0 Cu    0.00753    0.00531    0.04702
  1 Cu    0.00050   -0.00693    0.05235
  2 Cu   -0.00573    0.00219    0.03993
  3 Cu   -0.00277   -0.00399    0.04658
  4 Cu    0.03506    0.00402   -0.04995
  5 Cu   -0.01389    0.00168   -0.09136
  6 Cu    0.00095    0.01556   -0.01557
  7 Cu    0.01094   -0.00849   -0.07216
  8 Cu   -0.00534   -0.00051    0.00105
  9 Cu   -0.00474   -0.00102    0.00493
 10 Cu   -0.00282   -0.00210   -0.00182
 11 Cu   -0.00226   -0.00190   -0.00228
 12 Cu   -0.00840   -0.00001    0.00029
 13 Cu   -0.02204    0.00793    0.02087
 14 Cu   -0.01786    0.00514    0.00167
 15 Cu   -0.02191   -0.00044   -0.00163
 16 Cu   -0.00168    0.01371    0.03639
 17 Cu   -0.00621    0.00275    0.04661
 18 Cu    0.00126    0.00604    0.05234
 19 Cu    0.01314    0.00082    0.04069
 20 Cu   -0.00233   -0.01712   -0.04605
 21 Cu   -0.01549    0.00876   -0.00985
 22 Cu    0.00356    0.01404   -0.00690
 23 Cu   -0.00310   -0.00167    0.00064
 24 Cu   -0.00374    0.00021    0.00194
 25 Cu   -0.00415   -0.00044    0.00104
 26 Cu   -0.00461    0.00013    0.00066
 27 Cu   -0.00867    0.00241    0.00090
 28 Cu   -0.00939    0.00462   -0.00169
 29 Cu   -0.00716    0.00083   -0.00038
 30 Cu    0.00009   -0.00692    0.04035
 31 Cu    0.00435   -0.00548    0.03150
 32 Cu    0.00571    0.01538    0.02442
 33 Cu   -0.01682   -0.01243   -0.08473
 34 Cu   -0.01009    0.00127    0.00813
 35 Cu   -0.00858   -0.00237   -0.00180
 36 Cu   -0.01405    0.00182   -0.00623
 37 Cu   -0.00897    0.00096    0.00050
 38 Cu    0.00075    0.00769    0.05063
 39 Cu   -0.00646   -0.00458    0.04276
 40 Cu   -0.00191   -0.00846   -0.03394
 41 Cu    0.01105   -0.04637    0.00762
 42 Cu    0.02525    0.04540   -0.05542
 43 Cu   -0.00377    0.00170   -0.00347
 44 Cu   -0.00381    0.00003    0.00082
 45 Cu   -0.00732   -0.00566   -0.00246
 46 Cu   -0.00733   -0.00654    0.00096
 47 Cu   -0.00961   -0.00156    0.00047
 48 H     0.00261   -0.00539    0.00143
 49 H     0.00206   -0.00079    0.01861
 50 H    -0.02054    0.00532    0.00113
 51 H    -0.00048   -0.00471   -0.01095
 52 H     0.19320   -0.07720   -0.00791
 53 H     0.00116   -0.00270    0.00224
 54 H     0.00510   -0.00299    0.00789
 55 H    -0.00882   -0.01101   -0.00863
 56 H    -0.00018   -0.00629   -0.00617
 57 H     0.00068   -0.00047   -0.00077
 58 H     0.00211   -0.00029    0.00195
 59 H     0.00084    0.00093   -0.00058
 60 H     0.00172    0.00076   -0.00064
 61 H     0.00254    0.00292   -0.00090
 62 H     0.00278    0.00283    0.01066
 63 H     0.00201    0.00699   -0.00511
 64 H    -0.00481    0.00497    0.00006
 65 O    -0.01309    0.00725   -0.01776
 66 O    -0.00022   -0.01082   -0.01855
 67 O    -0.00087   -0.00228   -0.01529
 68 O     0.02367    0.01918   -0.00031
 69 O    -0.00240   -0.00426    0.00025
 70 O    -0.00029    0.00076    0.00154
 71 O     0.00896    0.00595   -0.01456
 72 O    -0.00570   -0.01194   -0.00197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174501    1.487911   14.196431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454814    3.711101   14.175214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736992    1.480462   14.182421    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020343    3.708100   14.205227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327218    4.452645   16.279055    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000837    2.223113   16.327866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734760    4.451789   16.371277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427936    2.213509   16.295838    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738196    5.915642   14.224530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025785    8.156002   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307161    5.930667   14.195750    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586672    8.157457   14.184553    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600035    6.681983   16.285176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303085    8.900979   16.286048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028373    6.672674   16.284072    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290174    1.486296   14.200248    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599948    3.704465   14.189238    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160601    4.452240   16.273468    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568382    2.217669   16.269603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171604    5.932511   14.196368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451781    8.159703   14.180297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736706    8.885623   16.255867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447730    6.687738   16.282180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162869    8.902409   16.258828    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304135    1.224578   20.057116    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088977    2.074135   19.095774    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846902    2.099156   20.893768    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914216    4.302473   19.831652    ( 0.0000,  0.0000,  0.0000)
  52 H      3.243497    3.176472   17.343171    ( 0.0000,  0.0000,  0.0000)
  53 H      0.645672    3.573045   20.086153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.844542    4.734456   19.057006    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495919    1.300717   20.753235    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234711    3.455949   20.117461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435196    5.903497   20.832478    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714167    6.633842   20.961489    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800773    8.684949   20.050391    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000136    8.754194   19.026258    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596106    7.829567   20.453731    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973055    8.461823   18.984232    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688443    5.594846   20.379153    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601265    7.178171   20.579056    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485439    2.105502   19.999906    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882124    4.252800   19.582840    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099126    8.678529   19.940567    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866137    2.182817   21.043284    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016833    6.779616   21.074660    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820539    8.698367   19.995084    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100695    4.476057   19.975602    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138951    6.376723   20.830925    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:06  -5.42   +inf  -266.285101    3             
iter:   2  14:20:12  -6.42  -4.15  -266.284987    2             
iter:   3  14:21:17  -7.15  -4.18  -266.284939    2             
iter:   4  14:22:23  -6.52  -4.42  -266.284898    2             
iter:   5  14:23:28  -7.12  -4.62  -266.284866    2             
iter:   6  14:24:34  -7.65  -4.86  -266.284863    2             

Converged after 6 iterations.

Dipole moment: (31.943631, 29.211082, -1.045591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.965550
Potential:     +456.033019
External:        +0.000000
XC:            -124.982397
Entropy (-ST):   -0.541106
Local:          +10.900618
--------------------------
Free energy:   -266.555416
Extrapolated:  -266.284863

Fermi level: -3.18563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45829    0.23465
  0   295     -3.35040    0.20964
  0   296     -3.31633    0.19675
  0   297     -3.20968    0.13996

  1   294     -3.58068    0.24528
  1   295     -3.47014    0.23627
  1   296     -3.40940    0.22590
  1   297     -3.28025    0.18009



Forces in eV/Ang:
  0 Cu    0.00708    0.00537    0.04612
  1 Cu    0.00054   -0.00724    0.05156
  2 Cu   -0.00565    0.00223    0.03890
  3 Cu   -0.00321   -0.00435    0.04568
  4 Cu    0.03457    0.00370   -0.05009
  5 Cu   -0.01451    0.00153   -0.09210
  6 Cu    0.00111    0.01458   -0.01589
  7 Cu    0.01130   -0.00868   -0.07245
  8 Cu   -0.00538   -0.00076    0.00137
  9 Cu   -0.00436   -0.00147    0.00585
 10 Cu   -0.00252   -0.00225   -0.00069
 11 Cu   -0.00231   -0.00232   -0.00127
 12 Cu   -0.00893    0.00025   -0.00043
 13 Cu   -0.02156    0.00738    0.01987
 14 Cu   -0.01910    0.00589    0.00191
 15 Cu   -0.02274    0.00046   -0.00174
 16 Cu   -0.00129    0.01358    0.03548
 17 Cu   -0.00579    0.00307    0.04564
 18 Cu    0.00084    0.00599    0.05131
 19 Cu    0.01316    0.00119    0.03968
 20 Cu   -0.00226   -0.01649   -0.04649
 21 Cu   -0.01567    0.00884   -0.01016
 22 Cu    0.00368    0.01400   -0.00757
 23 Cu   -0.00287   -0.00133    0.00137
 24 Cu   -0.00375    0.00089    0.00284
 25 Cu   -0.00448   -0.00005    0.00206
 26 Cu   -0.00490    0.00095    0.00109
 27 Cu   -0.00932    0.00311    0.00047
 28 Cu   -0.01033    0.00501   -0.00245
 29 Cu   -0.00723    0.00158   -0.00035
 30 Cu    0.00047   -0.00681    0.03940
 31 Cu    0.00473   -0.00580    0.03060
 32 Cu    0.00551    0.01539    0.02435
 33 Cu   -0.01686   -0.01302   -0.08529
 34 Cu   -0.01039    0.00104    0.00912
 35 Cu   -0.00885   -0.00294   -0.00137
 36 Cu   -0.01266    0.00124   -0.00592
 37 Cu   -0.00898    0.00086   -0.00022
 38 Cu    0.00078    0.00759    0.04946
 39 Cu   -0.00691   -0.00421    0.04164
 40 Cu   -0.00204   -0.00786   -0.03485
 41 Cu    0.01081   -0.04601    0.00737
 42 Cu    0.02513    0.04523   -0.05599
 43 Cu   -0.00373    0.00203   -0.00310
 44 Cu   -0.00357    0.00056    0.00151
 45 Cu   -0.00691   -0.00582   -0.00303
 46 Cu   -0.00656   -0.00638    0.00109
 47 Cu   -0.00914   -0.00134   -0.00028
 48 H    -0.00036   -0.00103    0.00065
 49 H    -0.00477   -0.00126    0.00375
 50 H    -0.00618    0.00458   -0.00062
 51 H    -0.00010   -0.00435   -0.01095
 52 H     0.19962   -0.07922   -0.00843
 53 H     0.00217    0.00029    0.00141
 54 H     0.00257   -0.00058   -0.00066
 55 H    -0.00372    0.00093   -0.00467
 56 H    -0.00032   -0.00491   -0.00610
 57 H     0.00117   -0.00157   -0.00121
 58 H     0.00194   -0.00045    0.00165
 59 H     0.00030    0.00101   -0.00061
 60 H     0.00187    0.00066   -0.00096
 61 H     0.00262    0.00313   -0.00114
 62 H     0.00169    0.00097    0.00118
 63 H     0.00043    0.00386   -0.00644
 64 H    -0.00187    0.00114    0.00134
 65 O    -0.00332    0.00394   -0.00488
 66 O    -0.00125   -0.01356   -0.02053
 67 O    -0.00045    0.00010   -0.00713
 68 O     0.00626    0.01011   -0.00213
 69 O    -0.00264   -0.00249    0.00101
 70 O     0.00057    0.00165    0.00300
 71 O     0.01075    0.00087   -0.00684
 72 O    -0.00706   -0.00539   -0.00136

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174221    1.487796   14.196422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454582    3.711014   14.175333    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736825    1.480253   14.182178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020212    3.707962   14.205143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326861    4.452468   16.279090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999606    2.223266   16.328622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734154    4.451768   16.371452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427030    2.213117   16.295556    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738039    5.915470   14.224624    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025634    8.155883   14.185716    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307025    5.930558   14.195750    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586486    8.157349   14.184543    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599727    6.681861   16.285226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302736    8.900906   16.285989    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028036    6.672461   16.284113    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289802    1.486229   14.200436    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599690    3.704283   14.189177    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159813    4.452279   16.273074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567886    2.217539   16.269539    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171479    5.932463   14.196282    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451615    8.159605   14.180283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736365    8.885228   16.255790    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447406    6.687348   16.282216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162400    8.902161   16.258783    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304209    1.224440   20.057040    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088405    2.073877   19.096326    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846484    2.099331   20.893921    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913919    4.303195   19.832216    ( 0.0000,  0.0000,  0.0000)
  52 H      3.248811    3.172096   17.341720    ( 0.0000,  0.0000,  0.0000)
  53 H      0.645230    3.573112   20.086329    ( 0.0000,  0.0000,  0.0000)
  54 H      0.844106    4.734368   19.057086    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495606    1.300856   20.752935    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234397    3.456514   20.117707    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435287    5.903803   20.832393    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714383    6.634326   20.961663    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800747    8.685027   20.050319    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000201    8.754205   19.026267    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596202    7.829600   20.453775    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973145    8.461784   18.984291    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688664    5.595320   20.379334    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601492    7.178607   20.579313    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485151    2.105436   19.999836    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881829    4.253563   19.583347    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099215    8.678580   19.940293    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866201    2.183243   21.043255    ( 0.0000,  0.0000,  0.0000)
  69 O      0.017054    6.779941   21.074706    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820526    8.698462   19.995114    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100179    4.476300   19.975528    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139329    6.377004   20.830936    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:05  -5.23   +inf  -266.286821    2             
iter:   2  14:28:10  -6.19  -4.00  -266.286583    2             
iter:   3  14:29:16  -6.90  -4.09  -266.286477    2             
iter:   4  14:30:21  -6.27  -4.35  -266.286371    2             
iter:   5  14:31:27  -6.90  -4.54  -266.286363    2             
iter:   6  14:32:32  -7.50  -4.70  -266.286356    1             

Converged after 6 iterations.

Dipole moment: (31.953644, 29.236096, -1.045087) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.835035
Potential:     +455.921358
External:        +0.000000
XC:            -125.003284
Entropy (-ST):   -0.541075
Local:          +10.901143
--------------------------
Free energy:   -266.556893
Extrapolated:  -266.286356

Fermi level: -3.18493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45757    0.23464
  0   295     -3.34977    0.20967
  0   296     -3.31558    0.19673
  0   297     -3.20906    0.14001

  1   294     -3.57996    0.24528
  1   295     -3.46950    0.23627
  1   296     -3.40874    0.22590
  1   297     -3.27991    0.18027



Forces in eV/Ang:
  0 Cu    0.00712    0.00527    0.04705
  1 Cu    0.00061   -0.00710    0.05242
  2 Cu   -0.00563    0.00214    0.03991
  3 Cu   -0.00314   -0.00417    0.04668
  4 Cu    0.03426    0.00411   -0.04940
  5 Cu   -0.01500    0.00144   -0.09199
  6 Cu    0.00098    0.01414   -0.01548
  7 Cu    0.01175   -0.00882   -0.07215
  8 Cu   -0.00521   -0.00057    0.00066
  9 Cu   -0.00412   -0.00103    0.00561
 10 Cu   -0.00267   -0.00201   -0.00110
 11 Cu   -0.00245   -0.00164   -0.00177
 12 Cu   -0.00868    0.00111   -0.00274
 13 Cu   -0.02157    0.00790    0.01720
 14 Cu   -0.02075    0.00639    0.00083
 15 Cu   -0.02313    0.00262   -0.00240
 16 Cu   -0.00137    0.01358    0.03656
 17 Cu   -0.00583    0.00293    0.04682
 18 Cu    0.00091    0.00610    0.05232
 19 Cu    0.01317    0.00101    0.04067
 20 Cu   -0.00258   -0.01670   -0.04607
 21 Cu   -0.01593    0.00893   -0.00961
 22 Cu    0.00352    0.01394   -0.00719
 23 Cu   -0.00276   -0.00152    0.00073
 24 Cu   -0.00370    0.00082    0.00197
 25 Cu   -0.00451   -0.00015    0.00181
 26 Cu   -0.00501    0.00098    0.00037
 27 Cu   -0.00935    0.00304   -0.00139
 28 Cu   -0.01038    0.00487   -0.00469
 29 Cu   -0.00706    0.00148   -0.00240
 30 Cu    0.00041   -0.00682    0.04036
 31 Cu    0.00460   -0.00564    0.03158
 32 Cu    0.00495    0.01555    0.02525
 33 Cu   -0.01687   -0.01293   -0.08492
 34 Cu   -0.01038    0.00115    0.00837
 35 Cu   -0.00874   -0.00239   -0.00204
 36 Cu   -0.01148    0.00120   -0.00669
 37 Cu   -0.00823    0.00159   -0.00198
 38 Cu    0.00081    0.00767    0.05052
 39 Cu   -0.00687   -0.00435    0.04261
 40 Cu   -0.00217   -0.00799   -0.03471
 41 Cu    0.01086   -0.04650    0.00794
 42 Cu    0.02533    0.04496   -0.05558
 43 Cu   -0.00378    0.00181   -0.00346
 44 Cu   -0.00357    0.00050    0.00103
 45 Cu   -0.00716   -0.00629   -0.00546
 46 Cu   -0.00659   -0.00686   -0.00035
 47 Cu   -0.00882   -0.00150   -0.00233
 48 H    -0.00437    0.00510   -0.00045
 49 H    -0.01284   -0.00193   -0.01374
 50 H     0.01284    0.00354   -0.00307
 51 H     0.00056   -0.00386   -0.01115
 52 H     0.20753   -0.08178   -0.00964
 53 H     0.00383    0.00491    0.00019
 54 H    -0.00056    0.00218   -0.01094
 55 H     0.00299    0.01708    0.00064
 56 H    -0.00045   -0.00316   -0.00624
 57 H     0.00136   -0.00224   -0.00167
 58 H     0.00085   -0.00087    0.00119
 59 H    -0.00015    0.00112   -0.00062
 60 H     0.00176    0.00042    0.00039
 61 H     0.00263    0.00339   -0.00162
 62 H     0.00009   -0.00174   -0.01171
 63 H    -0.00211   -0.00073   -0.00879
 64 H     0.00144   -0.00334    0.00280
 65 O     0.00943   -0.00155    0.01348
 66 O    -0.00185   -0.01610   -0.02079
 67 O     0.00069    0.00322    0.00583
 68 O    -0.01980   -0.00382   -0.00484
 69 O    -0.00154   -0.00061    0.00157
 70 O     0.00168    0.00259    0.00314
 71 O     0.01177   -0.00652    0.00440
 72 O    -0.00822    0.00410    0.00012

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173887    1.487652   14.196405    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454315    3.710903   14.175485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736633    1.479996   14.181896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020057    3.707793   14.205048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326427    4.452263   16.279084    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998169    2.223420   16.329454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733338    4.451783   16.371658    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.425854    2.212686   16.295181    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737859    5.915261   14.224731    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025452    8.155747   14.185760    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306850    5.930428   14.195761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586251    8.157224   14.184528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599337    6.681729   16.285257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302293    8.900827   16.285871    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027636    6.672214   16.284131    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289334    1.486147   14.200684    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599361    3.704059   14.189094    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158924    4.452292   16.272619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567283    2.217386   16.269439    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171325    5.932413   14.196168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451419    8.159491   14.180274    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735960    8.884722   16.255638    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447024    6.686866   16.282251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161840    8.901855   16.258695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304253    1.224334   20.056937    ( 0.0000,  0.0000,  0.0000)
  49 H      7.087601    2.073555   19.096784    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846180    2.099537   20.894094    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913551    4.304103   19.832931    ( 0.0000,  0.0000,  0.0000)
  52 H      3.255377    3.166718   17.339927    ( 0.0000,  0.0000,  0.0000)
  53 H      0.644691    3.573240   20.086530    ( 0.0000,  0.0000,  0.0000)
  54 H      0.843522    4.734296   19.057055    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495296    1.301200   20.752635    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234003    3.457254   20.118038    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435405    5.904169   20.832282    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714646    6.634926   20.961862    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800706    8.685125   20.050230    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000284    8.754212   19.026279    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596322    7.829650   20.453827    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973242    8.461715   18.984224    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688916    5.595856   20.379561    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601824    7.179098   20.579649    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484944    2.105327   19.999910    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881427    4.254418   19.583888    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099319    8.678673   19.940062    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866047    2.183655   21.043185    ( 0.0000,  0.0000,  0.0000)
  69 O      0.017314    6.780359   21.074786    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820522    8.698596   19.995175    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099592    4.476519   19.975524    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139772    6.377440   20.830960    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:22  -5.02   +inf  -266.288937    3             
iter:   2  14:37:28  -6.19  -4.00  -266.288591    2             
iter:   3  14:38:33  -6.63  -4.09  -266.288456    2             
iter:   4  14:39:38  -5.59  -4.24  -266.288359    2             
iter:   5  14:40:44  -6.50  -4.56  -266.288263    2             
iter:   6  14:41:49  -6.67  -4.68  -266.288271    2             
iter:   7  14:42:55  -7.86  -4.83  -266.288265    2             

Converged after 7 iterations.

Dipole moment: (31.967816, 29.268085, -1.045251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.007234
Potential:     +456.080248
External:        +0.000000
XC:            -124.989337
Entropy (-ST):   -0.540994
Local:          +10.898554
--------------------------
Free energy:   -266.558762
Extrapolated:  -266.288265

Fermi level: -3.18536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45815    0.23466
  0   295     -3.35021    0.20967
  0   296     -3.31581    0.19665
  0   297     -3.20949    0.14001

  1   294     -3.58039    0.24528
  1   295     -3.47011    0.23630
  1   296     -3.40918    0.22591
  1   297     -3.28078    0.18049



Forces in eV/Ang:
  0 Cu    0.00688    0.00519    0.04626
  1 Cu    0.00054   -0.00688    0.05213
  2 Cu   -0.00523    0.00195    0.03893
  3 Cu   -0.00311   -0.00409    0.04587
  4 Cu    0.03361    0.00475   -0.04965
  5 Cu   -0.01553    0.00103   -0.09275
  6 Cu    0.00098    0.01407   -0.01633
  7 Cu    0.01197   -0.00934   -0.07362
  8 Cu   -0.00470   -0.00096   -0.00085
  9 Cu   -0.00381   -0.00136    0.00481
 10 Cu   -0.00303   -0.00090    0.00063
 11 Cu   -0.00270   -0.00212   -0.00041
 12 Cu   -0.01138    0.00056    0.00012
 13 Cu   -0.02055    0.00729    0.02159
 14 Cu   -0.02091    0.00597    0.00417
 15 Cu   -0.02437    0.00157   -0.00082
 16 Cu   -0.00132    0.01365    0.03560
 17 Cu   -0.00581    0.00266    0.04604
 18 Cu    0.00090    0.00605    0.05136
 19 Cu    0.01319    0.00085    0.03987
 20 Cu   -0.00252   -0.01700   -0.04626
 21 Cu   -0.01595    0.00887   -0.00999
 22 Cu    0.00340    0.01387   -0.00680
 23 Cu   -0.00291   -0.00141   -0.00009
 24 Cu   -0.00432   -0.00000    0.00186
 25 Cu   -0.00407   -0.00045    0.00190
 26 Cu   -0.00405   -0.00052   -0.00026
 27 Cu   -0.01059    0.00343    0.00070
 28 Cu   -0.01253    0.00634   -0.00009
 29 Cu   -0.00623    0.00145    0.00117
 30 Cu    0.00025   -0.00692    0.03936
 31 Cu    0.00467   -0.00529    0.03056
 32 Cu    0.00455    0.01543    0.02547
 33 Cu   -0.01674   -0.01251   -0.08463
 34 Cu   -0.01160    0.00247    0.00915
 35 Cu   -0.00968   -0.00146   -0.00272
 36 Cu   -0.01129    0.00055   -0.00349
 37 Cu   -0.01180    0.00149    0.00291
 38 Cu    0.00078    0.00776    0.04901
 39 Cu   -0.00690   -0.00430    0.04158
 40 Cu   -0.00224   -0.00803   -0.03446
 41 Cu    0.01039   -0.04674    0.00797
 42 Cu    0.02515    0.04452   -0.05488
 43 Cu   -0.00467    0.00263   -0.00440
 44 Cu   -0.00448   -0.00025    0.00114
 45 Cu   -0.00779   -0.00453   -0.00125
 46 Cu   -0.00730   -0.00486    0.00201
 47 Cu   -0.00754   -0.00251    0.00147
 48 H    -0.00632    0.00825   -0.00062
 49 H    -0.01375   -0.00183   -0.01835
 50 H     0.01994    0.00281   -0.00405
 51 H     0.00170   -0.00491   -0.01254
 52 H     0.21441   -0.08276   -0.00919
 53 H     0.00555    0.00718   -0.00049
 54 H    -0.00070    0.00258   -0.01312
 55 H     0.00568    0.02354    0.00343
 56 H    -0.00030   -0.00307   -0.00685
 57 H     0.00050   -0.00187   -0.00136
 58 H    -0.00085   -0.00199    0.00051
 59 H     0.00032    0.00121   -0.00046
 60 H     0.00143    0.00016    0.00293
 61 H     0.00252    0.00389   -0.00185
 62 H    -0.00069   -0.00263   -0.01676
 63 H    -0.00400   -0.00351   -0.01032
 64 H     0.00184   -0.00458    0.00275
 65 O     0.01826   -0.00455    0.02191
 66 O    -0.00349   -0.02133   -0.02764
 67 O     0.00061    0.00382    0.01425
 68 O    -0.03562   -0.01425   -0.00615
 69 O     0.00087   -0.00306    0.00236
 70 O     0.00153    0.00223   -0.00032
 71 O     0.01446   -0.01227    0.00867
 72 O    -0.00917    0.00994    0.00191

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173494    1.487468   14.196363    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454010    3.710762   14.175663    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736410    1.479696   14.181586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019873    3.707580   14.204956    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325875    4.452016   16.279061    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996507    2.223561   16.330419    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732282    4.451832   16.371941    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.424352    2.212195   16.294713    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737653    5.915011   14.224847    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025230    8.155579   14.185818    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306637    5.930269   14.195786    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585971    8.157061   14.184500    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598839    6.681585   16.285291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301718    8.900754   16.285739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027176    6.671922   16.284163    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288743    1.486061   14.201008    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598944    3.703795   14.188977    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157920    4.452264   16.272133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566516    2.217199   16.269353    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171128    5.932367   14.196012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451178    8.159349   14.180270    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735474    8.884108   16.255449    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446566    6.686300   16.282310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161191    8.901471   16.258599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304241    1.224296   20.056797    ( 0.0000,  0.0000,  0.0000)
  49 H      7.086514    2.073156   19.097088    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846087    2.099771   20.894284    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913106    4.305227   19.833822    ( 0.0000,  0.0000,  0.0000)
  52 H      3.263395    3.160165   17.337729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.644050    3.573463   20.086753    ( 0.0000,  0.0000,  0.0000)
  54 H      0.842756    4.734248   19.056875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495018    1.301856   20.752368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233512    3.458210   20.118468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435544    5.904613   20.832143    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714948    6.635656   20.962084    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800653    8.685248   20.050124    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000381    8.754212   19.026325    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596467    7.829726   20.453886    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973339    8.461601   18.983953    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689186    5.596439   20.379833    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602288    7.179646   20.580080    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484927    2.105131   20.000246    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880876    4.255334   19.584405    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099441    8.678820   19.939975    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865464    2.183936   21.043054    ( 0.0000,  0.0000,  0.0000)
  69 O      0.017648    6.780862   21.074916    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820525    8.698770   19.995231    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098938    4.476650   19.975652    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140289    6.378129   20.831020    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:40  -5.02   +inf  -266.290901    3             
iter:   2  14:46:46  -6.53  -4.14  -266.290818    2             
iter:   3  14:47:51  -6.31  -4.22  -266.290749    2             
iter:   4  14:48:57  -6.61  -4.30  -266.290738    2             
iter:   5  14:50:02  -7.02  -4.38  -266.290726    2             
iter:   6  14:51:08  -7.19  -4.63  -266.290718    2             
iter:   7  14:52:13  -6.80  -4.72  -266.290722    2             
iter:   8  14:53:19  -8.31  -4.92  -266.290720    2             

Converged after 8 iterations.

Dipole moment: (31.986305, 29.307263, -1.045152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.046918
Potential:     +456.113063
External:        +0.000000
XC:            -124.983274
Entropy (-ST):   -0.540927
Local:          +10.896873
--------------------------
Free energy:   -266.561184
Extrapolated:  -266.290720

Fermi level: -3.18531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45817    0.23467
  0   295     -3.35023    0.20970
  0   296     -3.31562    0.19659
  0   297     -3.20952    0.14005

  1   294     -3.58029    0.24528
  1   295     -3.47019    0.23631
  1   296     -3.40921    0.22592
  1   297     -3.28130    0.18077



Forces in eV/Ang:
  0 Cu    0.00699    0.00520    0.04612
  1 Cu    0.00081   -0.00714    0.05090
  2 Cu   -0.00537    0.00186    0.03894
  3 Cu   -0.00307   -0.00430    0.04590
  4 Cu    0.03271    0.00461   -0.04866
  5 Cu   -0.01621    0.00089   -0.09260
  6 Cu    0.00104    0.01321   -0.01661
  7 Cu    0.01215   -0.00952   -0.07354
  8 Cu   -0.00369   -0.00220   -0.00225
  9 Cu   -0.00157   -0.00221    0.00421
 10 Cu   -0.00374   -0.00062    0.00342
 11 Cu   -0.00442   -0.00188    0.00188
 12 Cu   -0.01585    0.00040   -0.00024
 13 Cu   -0.02356    0.00771    0.02139
 14 Cu   -0.01794    0.00222    0.00445
 15 Cu   -0.01998   -0.00084   -0.00118
 16 Cu   -0.00132    0.01359    0.03593
 17 Cu   -0.00568    0.00287    0.04629
 18 Cu    0.00091    0.00616    0.05151
 19 Cu    0.01329    0.00103    0.03953
 20 Cu   -0.00284   -0.01762   -0.04628
 21 Cu   -0.01613    0.00946   -0.00968
 22 Cu    0.00345    0.01427   -0.00716
 23 Cu   -0.00203   -0.00193   -0.00093
 24 Cu   -0.00505    0.00053    0.00165
 25 Cu   -0.00475   -0.00104    0.00225
 26 Cu   -0.00438   -0.00024   -0.00067
 27 Cu   -0.01252    0.00432   -0.00041
 28 Cu   -0.01468    0.00659    0.00129
 29 Cu   -0.00541    0.00089    0.00038
 30 Cu    0.00028   -0.00686    0.03876
 31 Cu    0.00436   -0.00547    0.03028
 32 Cu    0.00416    0.01568    0.02587
 33 Cu   -0.01667   -0.01262   -0.08485
 34 Cu   -0.01320    0.00209    0.00938
 35 Cu   -0.01076   -0.00021   -0.00448
 36 Cu   -0.01145    0.00068   -0.00451
 37 Cu   -0.01466    0.00089    0.00350
 38 Cu    0.00080    0.00782    0.05000
 39 Cu   -0.00712   -0.00418    0.04176
 40 Cu   -0.00227   -0.00831   -0.03515
 41 Cu    0.01017   -0.04722    0.00833
 42 Cu    0.02492    0.04454   -0.05518
 43 Cu   -0.00568    0.00266   -0.00583
 44 Cu   -0.00413    0.00093    0.00097
 45 Cu   -0.00824   -0.00075   -0.00088
 46 Cu   -0.00725   -0.00215    0.00050
 47 Cu   -0.00646   -0.00302    0.00163
 48 H    -0.00349    0.00351    0.00030
 49 H    -0.00471   -0.00080    0.00001
 50 H     0.00274    0.00414   -0.00147
 51 H     0.00254   -0.00630   -0.01399
 52 H     0.22304   -0.08380   -0.01053
 53 H     0.00531    0.00456   -0.00010
 54 H     0.00289   -0.00035   -0.00227
 55 H    -0.00025    0.00937   -0.00064
 56 H    -0.00015   -0.00442   -0.00737
 57 H    -0.00055   -0.00131   -0.00080
 58 H    -0.00156   -0.00298    0.00001
 59 H     0.00130    0.00128   -0.00040
 60 H     0.00139    0.00001    0.00357
 61 H     0.00208    0.00386   -0.00154
 62 H     0.00056   -0.00011   -0.00687
 63 H    -0.00301   -0.00094   -0.00915
 64 H    -0.00236    0.00073    0.00038
 65 O     0.00507    0.00027    0.00183
 66 O    -0.00193   -0.02332   -0.03166
 67 O    -0.00070    0.00065    0.00325
 68 O    -0.01113   -0.00182   -0.00426
 69 O     0.00211   -0.00606    0.00239
 70 O     0.00004    0.00159   -0.00376
 71 O     0.01380   -0.00693   -0.00261
 72 O    -0.00778    0.00027    0.00219

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173038    1.487209   14.196264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453691    3.710564   14.175865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736132    1.479339   14.181279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019622    3.707310   14.204904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325095    4.451707   16.279011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994492    2.223685   16.331550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730945    4.451865   16.372333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.422473    2.211579   16.294109    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737425    5.914694   14.224962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024943    8.155376   14.185891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306363    5.930060   14.195835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585625    8.156849   14.184448    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598166    6.681437   16.285311    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300933    8.900688   16.285608    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026646    6.671557   16.284203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287961    1.485962   14.201435    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598392    3.703495   14.188789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156760    4.452180   16.271587    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565479    2.216956   16.269292    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170858    5.932325   14.195776    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450881    8.159186   14.180271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734872    8.883399   16.255213    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446006    6.685659   16.282380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160436    8.900967   16.258494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304199    1.224278   20.056620    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085173    2.072665   19.097473    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846009    2.100066   20.894539    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912560    4.306643   19.834949    ( 0.0000,  0.0000,  0.0000)
  52 H      3.273440    3.151988   17.334941    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643254    3.573777   20.087015    ( 0.0000,  0.0000,  0.0000)
  54 H      0.841784    4.734187   19.056661    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494687    1.302721   20.752081    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232884    3.459456   20.119036    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435698    5.905180   20.831976    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715294    6.636559   20.962332    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800596    8.685407   20.049994    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000500    8.754201   19.026429    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596638    7.829835   20.453963    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973456    8.461465   18.983561    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689497    5.597131   20.380196    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602873    7.180362   20.580605    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484962    2.104890   20.000628    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880137    4.256328   19.584851    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099566    8.678994   19.939911    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864674    2.184237   21.042869    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018107    6.781446   21.075116    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820514    8.698991   19.995229    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098167    4.476749   19.975787    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140942    6.379020   20.831134    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:03  -4.70   +inf  -266.294741    3             
iter:   2  14:56:08  -6.16  -4.01  -266.294257    2             
iter:   3  14:57:13  -5.71  -4.10  -266.293981    2             
iter:   4  14:58:19  -5.62  -4.08  -266.294129    2             
iter:   5  14:59:24  -5.99  -4.34  -266.293865    2             
iter:   6  15:00:30  -6.40  -4.59  -266.293881    2             
iter:   7  15:01:35  -7.37  -4.73  -266.293856    2             
iter:   8  15:02:41  -7.50  -4.86  -266.293857    2             

Converged after 8 iterations.

Dipole moment: (32.011897, 29.353108, -1.045474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.048921
Potential:     +456.109994
External:        +0.000000
XC:            -124.981950
Entropy (-ST):   -0.540854
Local:          +10.897448
--------------------------
Free energy:   -266.564284
Extrapolated:  -266.293857

Fermi level: -3.18543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45852    0.23471
  0   295     -3.35045    0.20973
  0   296     -3.31549    0.19648
  0   297     -3.20974    0.14012

  1   294     -3.58040    0.24528
  1   295     -3.47057    0.23635
  1   296     -3.40939    0.22594
  1   297     -3.28207    0.18110



Forces in eV/Ang:
  0 Cu    0.00709    0.00528    0.04645
  1 Cu    0.00080   -0.00703    0.05252
  2 Cu   -0.00505    0.00185    0.03886
  3 Cu   -0.00288   -0.00434    0.04623
  4 Cu    0.03226    0.00519   -0.04929
  5 Cu   -0.01659    0.00047   -0.09381
  6 Cu    0.00075    0.01256   -0.01785
  7 Cu    0.01272   -0.01019   -0.07592
  8 Cu   -0.00447   -0.00156   -0.00281
  9 Cu   -0.00318   -0.00142    0.00460
 10 Cu   -0.00561    0.00120    0.00484
 11 Cu   -0.00515   -0.00125    0.00356
 12 Cu   -0.01781    0.00134    0.00071
 13 Cu   -0.02697    0.01011    0.02665
 14 Cu   -0.01584    0.00058    0.00565
 15 Cu   -0.01728   -0.00124    0.00001
 16 Cu   -0.00154    0.01347    0.03597
 17 Cu   -0.00604    0.00280    0.04639
 18 Cu    0.00125    0.00593    0.05145
 19 Cu    0.01341    0.00098    0.03985
 20 Cu   -0.00314   -0.01742   -0.04662
 21 Cu   -0.01616    0.00891   -0.01026
 22 Cu    0.00297    0.01379   -0.00637
 23 Cu   -0.00350   -0.00174   -0.00020
 24 Cu   -0.00536   -0.00175    0.00108
 25 Cu   -0.00318   -0.00114    0.00334
 26 Cu   -0.00281   -0.00179   -0.00012
 27 Cu   -0.01259    0.00334   -0.00098
 28 Cu   -0.01518    0.00612    0.00339
 29 Cu   -0.00490   -0.00021    0.00268
 30 Cu   -0.00011   -0.00682    0.03887
 31 Cu    0.00418   -0.00526    0.03053
 32 Cu    0.00289    0.01580    0.02668
 33 Cu   -0.01668   -0.01224   -0.08374
 34 Cu   -0.01173    0.00344    0.00852
 35 Cu   -0.00937    0.00110   -0.00325
 36 Cu   -0.01389    0.00284   -0.00719
 37 Cu   -0.01659    0.00170    0.00365
 38 Cu    0.00070    0.00780    0.04885
 39 Cu   -0.00685   -0.00394    0.04146
 40 Cu   -0.00247   -0.00783   -0.03476
 41 Cu    0.00991   -0.04714    0.00829
 42 Cu    0.02496    0.04352   -0.05370
 43 Cu   -0.00631    0.00250   -0.00367
 44 Cu   -0.00596   -0.00104    0.00184
 45 Cu   -0.01028    0.00106    0.00245
 46 Cu   -0.00881   -0.00064   -0.00041
 47 Cu   -0.00553   -0.00474    0.00232
 48 H     0.00125   -0.00400    0.00157
 49 H     0.00599    0.00048    0.02224
 50 H    -0.02288    0.00611    0.00249
 51 H     0.00309   -0.00792   -0.01585
 52 H     0.23409   -0.08685   -0.01227
 53 H     0.00427   -0.00084    0.00071
 54 H     0.00749   -0.00390    0.01137
 55 H    -0.00965   -0.01289   -0.00748
 56 H    -0.00007   -0.00721   -0.00791
 57 H    -0.00053   -0.00285   -0.00068
 58 H    -0.00030   -0.00383   -0.00004
 59 H     0.00219    0.00130   -0.00041
 60 H     0.00201    0.00002   -0.00012
 61 H     0.00181    0.00362   -0.00115
 62 H     0.00271    0.00368    0.00929
 63 H    -0.00038    0.00493   -0.00663
 64 H    -0.00751    0.00726   -0.00248
 65 O    -0.01275    0.00849   -0.02379
 66 O    -0.00113   -0.02355   -0.03482
 67 O    -0.00277   -0.00327   -0.01545
 68 O     0.02753    0.02012    0.00022
 69 O    -0.00025   -0.00755    0.00267
 70 O    -0.00180    0.00034   -0.00084
 71 O     0.01425    0.00292   -0.01821
 72 O    -0.00777   -0.01494    0.00058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172499    1.486876   14.196092    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453329    3.710316   14.176098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735765    1.478946   14.180994    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019286    3.706987   14.204924    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324036    4.451341   16.278944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992037    2.223822   16.332942    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729337    4.451853   16.372866    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.420222    2.210812   16.293369    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737148    5.914304   14.225089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024580    8.155093   14.185970    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306048    5.929792   14.195926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585233    8.156554   14.184378    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597304    6.681262   16.285307    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299911    8.900616   16.285511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026048    6.671088   16.284290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286996    1.485867   14.201959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597716    3.703175   14.188543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155389    4.452068   16.270933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564115    2.216661   16.269259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170498    5.932282   14.195491    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450494    8.158964   14.180291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734111    8.882612   16.254978    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445311    6.684958   16.282446    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159582    8.900301   16.258389    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304203    1.224153   20.056423    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083719    2.072091   19.098320    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845522    2.100461   20.894938    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911900    4.308375   19.836332    ( 0.0000,  0.0000,  0.0000)
  52 H      3.285786    3.141963   17.331450    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642256    3.574102   20.087336    ( 0.0000,  0.0000,  0.0000)
  54 H      0.840646    4.734053   19.056633    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494139    1.303451   20.751656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232096    3.460996   20.119762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435869    5.905868   20.831779    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715715    6.637653   20.962607    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800549    8.685608   20.049838    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000651    8.754178   19.026534    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596834    7.829976   20.454066    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973631    8.461367   18.983300    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689904    5.598051   20.380715    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603514    7.181380   20.581192    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484755    2.104735   20.000635    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879193    4.257432   19.585192    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099663    8.679135   19.939561    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864296    2.184928   21.042701    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018670    6.782106   21.075397    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820457    8.699246   19.995211    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097250    4.476982   19.975676    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141759    6.379895   20.831281    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:25  -4.60   +inf  -266.298589    2             
iter:   2  15:05:30  -6.06  -3.99  -266.298256    2             
iter:   3  15:06:36  -5.68  -4.08  -266.298035    2             
iter:   4  15:07:41  -6.43  -4.21  -266.298011    2             
iter:   5  15:08:47  -6.93  -4.30  -266.297968    2             
iter:   6  15:09:52  -7.06  -4.49  -266.297958    2             
iter:   7  15:10:58  -6.77  -4.56  -266.297956    2             
iter:   8  15:12:03  -7.50  -4.76  -266.297966    2             

Converged after 8 iterations.

Dipole moment: (32.044692, 29.406478, -1.044937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -608.072929
Potential:     +456.134604
External:        +0.000000
XC:            -124.989010
Entropy (-ST):   -0.540734
Local:          +10.899737
--------------------------
Free energy:   -266.568333
Extrapolated:  -266.297966

Fermi level: -3.18503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45816    0.23471
  0   295     -3.35010    0.20975
  0   296     -3.31486    0.19639
  0   297     -3.20940    0.14016

  1   294     -3.57992    0.24527
  1   295     -3.47036    0.23637
  1   296     -3.40910    0.22596
  1   297     -3.28252    0.18152



Forces in eV/Ang:
  0 Cu    0.00617    0.00521    0.04641
  1 Cu    0.00077   -0.00673    0.05086
  2 Cu   -0.00457    0.00171    0.03930
  3 Cu   -0.00315   -0.00411    0.04622
  4 Cu    0.03098    0.00544   -0.04795
  5 Cu   -0.01798   -0.00020   -0.09405
  6 Cu    0.00102    0.01181   -0.01715
  7 Cu    0.01285   -0.01025   -0.07437
  8 Cu   -0.00472   -0.00250   -0.00366
  9 Cu   -0.00179   -0.00158    0.00305
 10 Cu   -0.00427   -0.00022    0.00500
 11 Cu   -0.00460   -0.00152    0.00290
 12 Cu   -0.01783    0.00007    0.00082
 13 Cu   -0.02613    0.00934    0.02583
 14 Cu   -0.01665   -0.00024    0.00766
 15 Cu   -0.01692    0.00011    0.00350
 16 Cu   -0.00103    0.01335    0.03671
 17 Cu   -0.00509    0.00232    0.04769
 18 Cu    0.00064    0.00597    0.05165
 19 Cu    0.01326    0.00059    0.03964
 20 Cu   -0.00284   -0.01874   -0.04592
 21 Cu   -0.01618    0.00959   -0.00938
 22 Cu    0.00329    0.01451   -0.00700
 23 Cu   -0.00260   -0.00132   -0.00188
 24 Cu   -0.00594    0.00074    0.00107
 25 Cu   -0.00403   -0.00142    0.00147
 26 Cu   -0.00401   -0.00035   -0.00142
 27 Cu   -0.01329    0.00447   -0.00071
 28 Cu   -0.01643    0.00822    0.00410
 29 Cu   -0.00511    0.00190    0.00209
 30 Cu    0.00033   -0.00662    0.03858
 31 Cu    0.00450   -0.00476    0.03032
 32 Cu    0.00277    0.01595    0.02755
 33 Cu   -0.01674   -0.01200   -0.08513
 34 Cu   -0.01356    0.00281    0.00924
 35 Cu   -0.01131    0.00122   -0.00410
 36 Cu   -0.01442    0.00144   -0.00413
 37 Cu   -0.01761    0.00127    0.00498
 38 Cu    0.00084    0.00788    0.05044
 39 Cu   -0.00765   -0.00413    0.04231
 40 Cu   -0.00244   -0.00857   -0.03562
 41 Cu    0.00872   -0.04818    0.00932
 42 Cu    0.02412    0.04384   -0.05459
 43 Cu   -0.00678    0.00260   -0.00621
 44 Cu   -0.00458    0.00048    0.00006
 45 Cu   -0.00906    0.00245    0.00188
 46 Cu   -0.00847    0.00016    0.00010
 47 Cu   -0.00634   -0.00305    0.00292
 48 H     0.00045   -0.00220    0.00099
 49 H     0.00219    0.00013    0.01306
 50 H    -0.01698    0.00580    0.00206
 51 H     0.00355   -0.00883   -0.01818
 52 H     0.24835   -0.09148   -0.01556
 53 H     0.00526   -0.00129    0.00005
 54 H     0.00672   -0.00273    0.00642
 55 H    -0.00844   -0.00922   -0.00623
 56 H    -0.00013   -0.00886   -0.00919
 57 H     0.00064   -0.00607   -0.00128
 58 H     0.00171   -0.00473    0.00026
 59 H     0.00061    0.00147   -0.00050
 60 H     0.00277    0.00010   -0.00434
 61 H     0.00201    0.00381   -0.00178
 62 H     0.00233    0.00343    0.00770
 63 H    -0.00078    0.00553   -0.00756
 64 H    -0.00600    0.00417   -0.00213
 65 O    -0.00668    0.00772   -0.01220
 66 O    -0.00132   -0.02309   -0.03412
 67 O    -0.00192   -0.00122   -0.01220
 68 O     0.01794    0.01650    0.00107
 69 O    -0.00343   -0.00549    0.00318
 70 O    -0.00003    0.00022    0.00457
 71 O     0.01666    0.00148   -0.01219
 72 O    -0.01144   -0.01218   -0.00042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171849    1.486426   14.195809    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452940    3.709999   14.176335    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735311    1.478473   14.180738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018855    3.706588   14.205023    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322619    4.450870   16.278857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989034    2.223950   16.334640    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727362    4.451761   16.373624    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.417497    2.209874   16.292521    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736830    5.913828   14.225196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024108    8.154757   14.186056    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305664    5.929440   14.196032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584757    8.156182   14.184256    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596185    6.681073   16.285278    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298561    8.900574   16.285471    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025360    6.670524   16.284424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285759    1.485763   14.202621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596845    3.702829   14.188204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153736    4.451886   16.270204    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.562308    2.216284   16.269289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170015    5.932238   14.195089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450020    8.158697   14.180298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733171    8.881746   16.254732    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444449    6.684193   16.282519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158580    8.899458   16.258293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304248    1.223929   20.056184    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082022    2.071396   19.099572    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844632    2.100985   20.895515    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911090    4.310519   19.838021    ( 0.0000,  0.0000,  0.0000)
  52 H      3.301297    3.129443   17.326963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641002    3.574436   20.087721    ( 0.0000,  0.0000,  0.0000)
  54 H      0.839256    4.733852   19.056742    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493334    1.304097   20.751083    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231088    3.462903   20.120677    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436088    5.906655   20.831532    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716276    6.638990   20.962925    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800480    8.685867   20.049643    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000863    8.754143   19.026554    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597065    7.830163   20.454193    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973874    8.461313   18.983173    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690427    5.599286   20.381428    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604269    7.182734   20.581874    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484364    2.104669   20.000412    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877965    4.258714   19.585440    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099743    8.679279   19.938910    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864235    2.186049   21.042572    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019304    6.782923   21.075797    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820377    8.699544   19.995288    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096173    4.477361   19.975379    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142723    6.380822   20.831451    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:47  -4.37   +inf  -266.304498    2             
iter:   2  15:14:53  -5.70  -3.77  -266.303951    2             
iter:   3  15:15:58  -6.35  -3.83  -266.303712    2             
iter:   4  15:17:04  -5.28  -3.96  -266.303627    2             
iter:   5  15:18:09  -6.38  -4.16  -266.303438    3             
iter:   6  15:19:15  -6.72  -4.35  -266.303372    2             
iter:   7  15:20:20  -5.97  -4.42  -266.303398    2             
iter:   8  15:21:25  -7.29  -4.62  -266.303364    2             
iter:   9  15:22:31  -6.80  -4.76  -266.303340    2             
iter:  10  15:23:36  -8.26  -4.90  -266.303342    2             

Converged after 10 iterations.

Dipole moment: (32.093992, 29.466814, -1.043926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.951805
Potential:     +456.034667
External:        +0.000000
XC:            -125.016041
Entropy (-ST):   -0.540621
Local:          +10.900148
--------------------------
Free energy:   -266.573652
Extrapolated:  -266.303342

Fermi level: -3.18406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45746    0.23475
  0   295     -3.34932    0.20981
  0   296     -3.31353    0.19624
  0   297     -3.20857    0.14024

  1   294     -3.57889    0.24527
  1   295     -3.46974    0.23642
  1   296     -3.40827    0.22599
  1   297     -3.28254    0.18201



Forces in eV/Ang:
  0 Cu    0.00604    0.00517    0.04703
  1 Cu    0.00090   -0.00657    0.05239
  2 Cu   -0.00440    0.00145    0.03930
  3 Cu   -0.00320   -0.00410    0.04669
  4 Cu    0.03052    0.00571   -0.04756
  5 Cu   -0.01826   -0.00074   -0.09492
  6 Cu    0.00017    0.01027   -0.01799
  7 Cu    0.01360   -0.01091   -0.07541
  8 Cu   -0.00690   -0.00155   -0.00296
  9 Cu   -0.00375   -0.00086    0.00408
 10 Cu   -0.00616    0.00050    0.00427
 11 Cu   -0.00612   -0.00067    0.00282
 12 Cu   -0.01810    0.00100    0.00192
 13 Cu   -0.03039    0.01188    0.03064
 14 Cu   -0.01555   -0.00147    0.00849
 15 Cu   -0.01591    0.00008    0.00500
 16 Cu   -0.00098    0.01329    0.03703
 17 Cu   -0.00502    0.00222    0.04794
 18 Cu    0.00066    0.00598    0.05190
 19 Cu    0.01332    0.00051    0.04027
 20 Cu   -0.00369   -0.01854   -0.04592
 21 Cu   -0.01644    0.00914   -0.00954
 22 Cu    0.00244    0.01432   -0.00728
 23 Cu   -0.00389   -0.00117   -0.00083
 24 Cu   -0.00597   -0.00071    0.00017
 25 Cu   -0.00401   -0.00083    0.00178
 26 Cu   -0.00437    0.00029   -0.00045
 27 Cu   -0.01316    0.00365   -0.00100
 28 Cu   -0.01528    0.00720    0.00490
 29 Cu   -0.00609    0.00132    0.00318
 30 Cu    0.00030   -0.00661    0.03888
 31 Cu    0.00444   -0.00459    0.03048
 32 Cu    0.00061    0.01621    0.02904
 33 Cu   -0.01669   -0.01187   -0.08429
 34 Cu   -0.01161    0.00260    0.00794
 35 Cu   -0.00943    0.00101   -0.00244
 36 Cu   -0.01787    0.00352   -0.00747
 37 Cu   -0.01709    0.00176    0.00366
 38 Cu    0.00080    0.00800    0.04949
 39 Cu   -0.00776   -0.00402    0.04206
 40 Cu   -0.00258   -0.00787   -0.03637
 41 Cu    0.00857   -0.04819    0.00960
 42 Cu    0.02445    0.04275   -0.05380
 43 Cu   -0.00659    0.00159   -0.00376
 44 Cu   -0.00531   -0.00055    0.00013
 45 Cu   -0.01100    0.00315    0.00428
 46 Cu   -0.00964    0.00015   -0.00134
 47 Cu   -0.00821   -0.00326    0.00259
 48 H    -0.00522    0.00735   -0.00087
 49 H    -0.01026   -0.00038   -0.01852
 50 H     0.01729    0.00319   -0.00294
 51 H     0.00392   -0.01114   -0.02244
 52 H     0.26264   -0.09476   -0.01864
 53 H     0.00955    0.00365   -0.00193
 54 H     0.00310    0.00247   -0.01183
 55 H     0.00396    0.01890    0.00337
 56 H     0.00093   -0.01056   -0.01262
 57 H     0.00035   -0.00751   -0.00130
 58 H     0.00164   -0.00715    0.00018
 59 H    -0.00180    0.00147   -0.00060
 60 H     0.00204   -0.00013   -0.00079
 61 H     0.00196    0.00377   -0.00326
 62 H    -0.00086   -0.00123   -0.01223
 63 H    -0.00538   -0.00130   -0.01341
 64 H    -0.00040   -0.00744   -0.00017
 65 O     0.01666   -0.00083    0.02297
 66 O     0.00012   -0.02537   -0.03238
 67 O     0.00076    0.00449    0.01125
 68 O    -0.03297   -0.01150   -0.00299
 69 O    -0.00266   -0.00611    0.00265
 70 O     0.00400    0.00173    0.00094
 71 O     0.01995   -0.00931    0.00994
 72 O    -0.01666    0.00599    0.00043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171019    1.485861   14.195413    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452475    3.709618   14.176599    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734712    1.477923   14.180491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018277    3.706119   14.205210    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320788    4.450296   16.278770    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985300    2.224120   16.336792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724992    4.451548   16.374663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.414244    2.208730   16.291574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736433    5.913253   14.225307    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023513    8.154323   14.186130    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305203    5.929005   14.196162    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584176    8.155731   14.184098    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594775    6.680842   16.285213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296864    8.900534   16.285513    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024545    6.669831   16.284639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284256    1.485638   14.203405    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595796    3.702445   14.187798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151679    4.451667   16.269310    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560000    2.215819   16.269357    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169397    5.932166   14.194613    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449431    8.158351   14.180290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731981    8.880799   16.254527    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443369    6.683350   16.282567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157365    8.898401   16.258197    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304209    1.223815   20.055850    ( 0.0000,  0.0000,  0.0000)
  49 H      7.079733    2.070544   19.100549    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844084    2.101601   20.896186    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910092    4.313113   19.839997    ( 0.0000,  0.0000,  0.0000)
  52 H      3.320656    3.113947   17.321224    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639531    3.574900   20.088140    ( 0.0000,  0.0000,  0.0000)
  54 H      0.837466    4.733700   19.056578    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492520    1.305323   20.750564    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229836    3.465222   20.121747    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436355    5.907540   20.831227    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717001    6.640574   20.963294    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800327    8.686199   20.049401    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001127    8.754092   19.026560    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597335    7.830403   20.454315    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974120    8.461199   18.982724    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690979    5.600733   20.382243    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605300    7.184214   20.582716    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484312    2.104499   20.000761    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876423    4.260186   19.585656    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099869    8.679567   19.938466    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863330    2.187011   21.042392    ( 0.0000,  0.0000,  0.0000)
  69 O      0.020045    6.783924   21.076323    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820365    8.699932   19.995390    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094961    4.477662   19.975396    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143755    6.382261   20.831667    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:20  -4.24   +inf  -266.311516    3             
iter:   2  15:26:26  -5.76  -3.81  -266.311093    2             
iter:   3  15:27:31  -5.62  -3.89  -266.310818    2             
iter:   4  15:28:36  -5.65  -3.87  -266.310857    2             
iter:   5  15:29:42  -5.95  -4.05  -266.310522    2             
iter:   6  15:30:47  -6.61  -4.33  -266.310529    2             
iter:   7  15:31:53  -6.61  -4.41  -266.310532    2             
iter:   8  15:32:58  -7.44  -4.65  -266.310521    2             

Converged after 8 iterations.

Dipole moment: (32.160306, 29.536448, -1.042521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.940454
Potential:     +456.019323
External:        +0.000000
XC:            -125.017731
Entropy (-ST):   -0.540472
Local:          +10.898577
--------------------------
Free energy:   -266.580758
Extrapolated:  -266.310521

Fermi level: -3.18330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45693    0.23478
  0   295     -3.34877    0.20988
  0   296     -3.31240    0.19608
  0   297     -3.20801    0.14037

  1   294     -3.57811    0.24527
  1   295     -3.46933    0.23646
  1   296     -3.40772    0.22604
  1   297     -3.28297    0.18260



Forces in eV/Ang:
  0 Cu    0.00609    0.00466    0.04618
  1 Cu    0.00120   -0.00639    0.05165
  2 Cu   -0.00407    0.00103    0.03850
  3 Cu   -0.00303   -0.00378    0.04626
  4 Cu    0.02932    0.00691   -0.04723
  5 Cu   -0.01939   -0.00143   -0.09669
  6 Cu   -0.00018    0.00965   -0.01914
  7 Cu    0.01417   -0.01160   -0.07730
  8 Cu   -0.00658   -0.00029   -0.00294
  9 Cu   -0.00442    0.00008    0.00369
 10 Cu   -0.00657    0.00117    0.00314
 11 Cu   -0.00593    0.00006    0.00122
 12 Cu   -0.01861    0.00184   -0.00095
 13 Cu   -0.03152    0.01316    0.03139
 14 Cu   -0.01642   -0.00053    0.00808
 15 Cu   -0.01381    0.00428    0.00719
 16 Cu   -0.00105    0.01340    0.03677
 17 Cu   -0.00522    0.00174    0.04811
 18 Cu    0.00091    0.00623    0.05113
 19 Cu    0.01354    0.00011    0.03923
 20 Cu   -0.00394   -0.01984   -0.04691
 21 Cu   -0.01650    0.00919   -0.01004
 22 Cu    0.00192    0.01471   -0.00799
 23 Cu   -0.00443   -0.00120   -0.00082
 24 Cu   -0.00641   -0.00078    0.00028
 25 Cu   -0.00398   -0.00063   -0.00010
 26 Cu   -0.00398   -0.00030   -0.00133
 27 Cu   -0.01282    0.00364   -0.00423
 28 Cu   -0.01613    0.00773    0.00281
 29 Cu   -0.00758    0.00244    0.00088
 30 Cu   -0.00006   -0.00685    0.03758
 31 Cu    0.00396   -0.00401    0.02964
 32 Cu   -0.00088    0.01629    0.02907
 33 Cu   -0.01662   -0.01093   -0.08509
 34 Cu   -0.01183    0.00357    0.00678
 35 Cu   -0.00927    0.00161   -0.00238
 36 Cu   -0.01774    0.00429   -0.00917
 37 Cu   -0.01640    0.00242    0.00192
 38 Cu    0.00066    0.00847    0.04873
 39 Cu   -0.00773   -0.00398    0.04143
 40 Cu   -0.00295   -0.00839   -0.03745
 41 Cu    0.00780   -0.04957    0.00924
 42 Cu    0.02418    0.04207   -0.05377
 43 Cu   -0.00615    0.00173   -0.00445
 44 Cu   -0.00552   -0.00101   -0.00094
 45 Cu   -0.01095    0.00280    0.00225
 46 Cu   -0.00906   -0.00047   -0.00386
 47 Cu   -0.00799   -0.00223    0.00039
 48 H    -0.00281    0.00476   -0.00048
 49 H    -0.00411    0.00052   -0.00304
 50 H     0.00604    0.00473   -0.00070
 51 H     0.00278   -0.01216   -0.02538
 52 H     0.28335   -0.10311   -0.02427
 53 H     0.01105    0.00294   -0.00194
 54 H     0.00611    0.00059   -0.00410
 55 H     0.00127    0.01352    0.00139
 56 H     0.00074   -0.01265   -0.01526
 57 H    -0.00103   -0.00514   -0.00031
 58 H     0.00035   -0.00854    0.00057
 59 H     0.00102    0.00169   -0.00075
 60 H     0.00103   -0.00065    0.00482
 61 H     0.00202    0.00386   -0.00376
 62 H    -0.00051   -0.00042   -0.00866
 63 H    -0.00624   -0.00016   -0.01509
 64 H    -0.00437   -0.00350   -0.00229
 65 O     0.00275    0.00189    0.00446
 66 O     0.00389   -0.02304   -0.02907
 67 O     0.00116    0.00363    0.00648
 68 O    -0.01407   -0.00345   -0.00172
 69 O     0.00099   -0.01036    0.00056
 70 O     0.00169    0.00158   -0.00469
 71 O     0.01666   -0.00551    0.00025
 72 O    -0.01466   -0.00267    0.00233

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169961    1.485179   14.194869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451889    3.709179   14.176884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733911    1.477285   14.180219    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017512    3.705578   14.205464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318394    4.449605   16.278593    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980566    2.224372   16.339554    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722070    4.451201   16.376061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.410350    2.207432   16.290555    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735917    5.912544   14.225425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022741    8.153753   14.186189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304640    5.928461   14.196263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583467    8.155154   14.183863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592995    6.680549   16.285001    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294681    8.900505   16.285598    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023518    6.668992   16.284890    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282395    1.485512   14.204315    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594519    3.702026   14.187304    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149092    4.451419   16.268146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557048    2.215254   16.269420    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168614    5.932059   14.194018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448682    8.157883   14.180229    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730463    8.879725   16.254308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442019    6.682379   16.282504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155874    8.897087   16.258032    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304130    1.223764   20.055400    ( 0.0000,  0.0000,  0.0000)
  49 H      7.076832    2.069507   19.101652    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843632    2.102397   20.897055    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908786    4.316302   19.842294    ( 0.0000,  0.0000,  0.0000)
  52 H      3.345628    3.094225   17.313628    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637795    3.575519   20.088606    ( 0.0000,  0.0000,  0.0000)
  54 H      0.835209    4.733557   19.056295    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491603    1.307162   20.750052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228232    3.468055   20.122956    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436643    5.908646   20.830874    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717907    6.642467   20.963742    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800149    8.686636   20.049090    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001430    8.754009   19.026724    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597656    7.830718   20.454418    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974384    8.461034   18.981959    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691547    5.602515   20.383161    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606584    7.186003   20.583715    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484271    2.104274   20.001292    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874554    4.262017   19.585961    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100070    8.680020   19.938141    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861888    2.188027   21.042186    ( 0.0000,  0.0000,  0.0000)
  69 O      0.021044    6.785060   21.076956    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820369    8.700437   19.995351    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093436    4.477984   19.975529    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144956    6.384127   20.832004    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:42  -4.10   +inf  -266.323237    3             
iter:   2  15:35:48  -5.09  -3.47  -266.322093    2             
iter:   3  15:36:53  -5.93  -3.52  -266.320944    2             
iter:   4  15:37:59  -5.31  -3.79  -266.320582    2             
iter:   5  15:39:04  -5.97  -4.00  -266.320282    2             
iter:   6  15:40:09  -6.46  -4.19  -266.320274    2             
iter:   7  15:41:15  -6.44  -4.26  -266.320276    2             
iter:   8  15:42:20  -7.42  -4.52  -266.320265    2             

Converged after 8 iterations.

Dipole moment: (32.237368, 29.616935, -1.042949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.951580
Potential:     +456.020167
External:        +0.000000
XC:            -125.017626
Entropy (-ST):   -0.540261
Local:          +10.898904
--------------------------
Free energy:   -266.590396
Extrapolated:  -266.320265

Fermi level: -3.18274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45669    0.23483
  0   295     -3.34849    0.20998
  0   296     -3.31120    0.19581
  0   297     -3.20761    0.14047

  1   294     -3.57744    0.24526
  1   295     -3.46925    0.23652
  1   296     -3.40745    0.22610
  1   297     -3.28404    0.18340



Forces in eV/Ang:
  0 Cu    0.00481    0.00378    0.04836
  1 Cu    0.00110   -0.00529    0.05379
  2 Cu   -0.00347   -0.00056    0.04001
  3 Cu   -0.00332   -0.00320    0.04788
  4 Cu    0.02898    0.00793   -0.04312
  5 Cu   -0.01953   -0.00284   -0.09607
  6 Cu   -0.00210    0.00821   -0.01694
  7 Cu    0.01483   -0.01226   -0.07353
  8 Cu   -0.00859    0.00154    0.00200
  9 Cu   -0.00424    0.00135    0.00792
 10 Cu   -0.00537   -0.00073    0.00117
 11 Cu   -0.00658    0.00143   -0.00102
 12 Cu   -0.01540    0.00291    0.00082
 13 Cu   -0.02951    0.01289    0.03010
 14 Cu   -0.01851    0.00333    0.01071
 15 Cu   -0.01689    0.00860    0.01276
 16 Cu   -0.00038    0.01420    0.03936
 17 Cu   -0.00394    0.00080    0.05066
 18 Cu    0.00027    0.00722    0.05347
 19 Cu    0.01342   -0.00079    0.04193
 20 Cu   -0.00526   -0.02101   -0.04511
 21 Cu   -0.01719    0.00925   -0.00767
 22 Cu    0.00091    0.01556   -0.00879
 23 Cu   -0.00361   -0.00177    0.00120
 24 Cu   -0.00644    0.00152    0.00261
 25 Cu   -0.00721   -0.00008    0.00000
 26 Cu   -0.00787    0.00349    0.00048
 27 Cu   -0.01378    0.00384   -0.00155
 28 Cu   -0.01513    0.00772    0.00258
 29 Cu   -0.01115    0.00418    0.00152
 30 Cu    0.00064   -0.00748    0.03952
 31 Cu    0.00439   -0.00300    0.03072
 32 Cu   -0.00403    0.01615    0.03234
 33 Cu   -0.01628   -0.00981   -0.08447
 34 Cu   -0.01173    0.00172    0.00809
 35 Cu   -0.00956   -0.00040    0.00045
 36 Cu   -0.01729    0.00306   -0.00537
 37 Cu   -0.01063    0.00336    0.00406
 38 Cu    0.00072    0.00969    0.05014
 39 Cu   -0.00890   -0.00448    0.04331
 40 Cu   -0.00283   -0.00901   -0.03920
 41 Cu    0.00723   -0.05109    0.01109
 42 Cu    0.02481    0.04170   -0.05322
 43 Cu   -0.00421   -0.00036   -0.00339
 44 Cu   -0.00229    0.00049   -0.00057
 45 Cu   -0.00934   -0.00026    0.00173
 46 Cu   -0.00543   -0.00447   -0.00138
 47 Cu   -0.01142    0.00221    0.00282
 48 H     0.00220   -0.00172    0.00106
 49 H     0.00800    0.00220    0.02475
 50 H    -0.02842    0.00788    0.00485
 51 H     0.00410   -0.01381   -0.02943
 52 H     0.30583   -0.10983   -0.03127
 53 H     0.01118   -0.00215   -0.00082
 54 H     0.01242   -0.00382    0.01344
 55 H    -0.01105   -0.01444   -0.00783
 56 H     0.00085   -0.01708   -0.01714
 57 H    -0.00005   -0.00752   -0.00046
 58 H     0.00055   -0.00981    0.00129
 59 H     0.00569    0.00180   -0.00117
 60 H     0.00228   -0.00073   -0.00214
 61 H     0.00253    0.00406   -0.00345
 62 H     0.00249    0.00520    0.01423
 63 H    -0.00489    0.00517   -0.01466
 64 H    -0.01180    0.00552   -0.00611
 65 O    -0.02108    0.00764   -0.02511
 66 O     0.00642   -0.01695   -0.02678
 67 O    -0.00133   -0.00220   -0.01897
 68 O     0.03660    0.02606    0.00373
 69 O    -0.00069   -0.00936   -0.00144
 70 O    -0.00422   -0.00035    0.00267
 71 O     0.01204    0.00562   -0.02022
 72 O    -0.01194   -0.02071    0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168581    1.484426   14.194322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451174    3.708715   14.177331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732923    1.476483   14.179849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016517    3.704999   14.205720    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315479    4.448814   16.278373    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.974779    2.224703   16.342949    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718461    4.450833   16.377948    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.405630    2.206100   16.289632    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735295    5.911662   14.225619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021771    8.153107   14.186309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303858    5.927813   14.196338    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582487    8.154561   14.183603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590768    6.680191   16.284716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291991    8.900484   16.285722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022135    6.668045   16.285202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280138    1.485320   14.205409    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592978    3.701496   14.186805    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145928    4.451095   16.266805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.553566    2.214604   16.269549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167712    5.931841   14.193325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447863    8.157328   14.180123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728632    8.878401   16.254056    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440487    6.681130   16.282402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153960    8.895630   16.257868    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304174    1.223567   20.054872    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073633    2.068315   19.103830    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842132    2.103512   20.898332    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907153    4.320124   19.844841    ( 0.0000,  0.0000,  0.0000)
  52 H      3.377534    3.069531   17.303709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635742    3.576149   20.089169    ( 0.0000,  0.0000,  0.0000)
  54 H      0.832615    4.733284   19.056463    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490153    1.308767   20.749241    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226218    3.471341   20.124270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436986    5.909939   20.830466    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719023    6.644686   20.964303    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800096    8.687202   20.048687    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001823    8.753893   19.026832    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598051    7.831129   20.454511    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974769    8.461005   18.981601    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692178    5.604863   20.384221    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607910    7.188453   20.584765    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483449    2.104180   20.001043    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872373    4.264477   19.586456    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100273    8.680469   19.937100    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861523    2.190097   21.042133    ( 0.0000,  0.0000,  0.0000)
  69 O      0.022279    6.786400   21.077646    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820197    8.701014   19.995401    ( 0.0000,  0.0000,  0.0000)
  71 O      1.091390    4.478705   19.975116    ( 0.0000,  0.0000,  0.0000)
  72 O      5.146449    6.385887   20.832461    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:04  -3.82   +inf  -266.337955    3             
iter:   2  15:45:10  -5.30  -3.54  -266.335648    3             
iter:   3  15:46:15  -5.11  -3.63  -266.334514    3             
iter:   4  15:47:21  -5.31  -3.67  -266.334288    2             
iter:   5  15:48:26  -5.67  -3.81  -266.333731    3             
iter:   6  15:49:31  -6.09  -4.07  -266.333538    2             
iter:   7  15:50:37  -5.67  -4.17  -266.333696    2             
iter:   8  15:51:42  -6.99  -4.38  -266.333663    2             
iter:   9  15:52:48  -6.07  -4.46  -266.333499    2             
iter:  10  15:53:53  -7.25  -4.68  -266.333499    2             
iter:  11  15:54:59  -7.50  -4.77  -266.333487    2             

Converged after 11 iterations.

Dipole moment: (32.326089, 29.712167, -1.041417) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.879223
Potential:     +455.966464
External:        +0.000000
XC:            -125.052734
Entropy (-ST):   -0.539999
Local:          +10.902005
--------------------------
Free energy:   -266.603486
Extrapolated:  -266.333487

Fermi level: -3.18179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45637    0.23492
  0   295     -3.34787    0.21009
  0   296     -3.30949    0.19548
  0   297     -3.20696    0.14065

  1   294     -3.57648    0.24526
  1   295     -3.46898    0.23661
  1   296     -3.40695    0.22620
  1   297     -3.28500    0.18433



Forces in eV/Ang:
  0 Cu    0.00556    0.00497    0.04758
  1 Cu    0.00133   -0.00652    0.05311
  2 Cu   -0.00303    0.00089    0.03880
  3 Cu   -0.00251   -0.00436    0.04751
  4 Cu    0.02767    0.00608   -0.04424
  5 Cu   -0.02059   -0.00290   -0.09828
  6 Cu   -0.00284    0.00346   -0.01906
  7 Cu    0.01603   -0.01250   -0.07658
  8 Cu   -0.01254    0.00227    0.00256
  9 Cu   -0.00958   -0.00032    0.00960
 10 Cu   -0.00971   -0.00053   -0.00119
 11 Cu   -0.00742   -0.00001   -0.00246
 12 Cu   -0.01264    0.00292    0.00494
 13 Cu   -0.03495    0.01518    0.03994
 14 Cu   -0.01588   -0.00017    0.01247
 15 Cu   -0.01670    0.00408    0.01485
 16 Cu   -0.00124    0.01240    0.03819
 17 Cu   -0.00457    0.00196    0.04954
 18 Cu    0.00104    0.00583    0.05190
 19 Cu    0.01322    0.00048    0.04028
 20 Cu   -0.00701   -0.01895   -0.04629
 21 Cu   -0.01750    0.00840   -0.00962
 22 Cu   -0.00046    0.01437   -0.00979
 23 Cu   -0.00710   -0.00041    0.00246
 24 Cu   -0.00646    0.00119    0.00010
 25 Cu   -0.00554    0.00122    0.00031
 26 Cu   -0.00715    0.00586    0.00238
 27 Cu   -0.01051    0.00265   -0.00019
 28 Cu   -0.01033    0.00640    0.00263
 29 Cu   -0.01298    0.00396    0.00289
 30 Cu   -0.00053   -0.00591    0.03800
 31 Cu    0.00335   -0.00396    0.03008
 32 Cu   -0.00766    0.01783    0.03372
 33 Cu   -0.01681   -0.01171   -0.08338
 34 Cu   -0.00835    0.00130    0.00592
 35 Cu   -0.00738   -0.00277    0.00208
 36 Cu   -0.02636    0.00781   -0.01067
 37 Cu   -0.00872    0.00344   -0.00037
 38 Cu    0.00089    0.00824    0.04819
 39 Cu   -0.00800   -0.00312    0.04140
 40 Cu   -0.00316   -0.00635   -0.04093
 41 Cu    0.00707   -0.04961    0.01021
 42 Cu    0.02490    0.03950   -0.05297
 43 Cu   -0.00538   -0.00054    0.00078
 44 Cu   -0.00591    0.00074   -0.00047
 45 Cu   -0.01547    0.00173    0.00523
 46 Cu   -0.01202   -0.00484   -0.00273
 47 Cu   -0.01650    0.00154    0.00197
 48 H    -0.00631    0.01181   -0.00053
 49 H    -0.00916    0.00267   -0.02329
 50 H     0.01970    0.00337   -0.00289
 51 H     0.00847   -0.01959   -0.03760
 52 H     0.31879   -0.10888   -0.03589
 53 H     0.01707    0.00200   -0.00273
 54 H     0.00888    0.00466   -0.01351
 55 H     0.00598    0.01993    0.00527
 56 H     0.00431   -0.02207   -0.02211
 57 H     0.00105   -0.01277   -0.00086
 58 H    -0.00005   -0.01387    0.00138
 59 H    -0.00110    0.00116   -0.00096
 60 H     0.00198   -0.00052   -0.00222
 61 H     0.00351    0.00473   -0.00524
 62 H    -0.00150   -0.00008   -0.00979
 63 H    -0.01028   -0.00435   -0.02201
 64 H    -0.00413   -0.01269   -0.00310
 65 O     0.01692   -0.00414    0.02779
 66 O     0.00522   -0.02024   -0.02495
 67 O    -0.00048    0.00262    0.01033
 68 O    -0.03584   -0.00966   -0.00147
 69 O    -0.00253   -0.00811   -0.00215
 70 O     0.00522    0.00179    0.00362
 71 O     0.02132   -0.00779    0.01145
 72 O    -0.02240    0.00495   -0.00022

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166645    1.483610   14.193794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450085    3.708150   14.178044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731531    1.475484   14.179262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015203    3.704312   14.205923    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312026    4.447897   16.278263    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.967461    2.225219   16.347519    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714103    4.450294   16.380510    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.399888    2.204537   16.288903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734402    5.910621   14.225955    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020557    8.152349   14.186404    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302872    5.927086   14.196392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581201    8.154037   14.183385    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588118    6.679702   16.284393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288862    8.900417   16.285896    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020243    6.666946   16.285644    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.277521    1.485030   14.206643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591196    3.700735   14.186363    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.141683    4.450864   16.265030    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549496    2.213850   16.269579    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166614    5.931480   14.192677    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446810    8.156673   14.179965    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726167    8.876843   16.253898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438464    6.679520   16.282198    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151319    8.893961   16.257668    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304024    1.223737   20.054181    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069353    2.066945   19.105405    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841262    2.104857   20.899806    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905253    4.324523   19.847394    ( 0.0000,  0.0000,  0.0000)
  52 H      3.418485    3.038679   17.290716    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633507    3.576967   20.089781    ( 0.0000,  0.0000,  0.0000)
  54 H      0.829430    4.733195   19.056109    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488719    1.311485   20.748584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.223804    3.475019   20.125524    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437438    5.911274   20.829976    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720376    6.647175   20.965010    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799923    8.687909   20.048175    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002316    8.753755   19.026868    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598577    7.831695   20.454522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975145    8.460936   18.980773    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692666    5.607547   20.385175    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609605    7.191010   20.586010    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483186    2.103772   20.001967    ( 0.0000,  0.0000,  0.0000)
  66 O      3.869718    4.267605   19.587270    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100515    8.681118   19.936348    ( 0.0000,  0.0000,  0.0000)
  68 O      4.859563    2.192052   21.042059    ( 0.0000,  0.0000,  0.0000)
  69 O      0.023731    6.788070   21.078384    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820185    8.701771   19.995604    ( 0.0000,  0.0000,  0.0000)
  71 O      1.089047    4.479386   19.975297    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147893    6.388576   20.832980    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:43  -3.64   +inf  -266.357096    3             
iter:   2  15:57:48  -5.13  -3.53  -266.354317    2             
iter:   3  15:58:54  -5.05  -3.55  -266.353136    2             
iter:   4  15:59:59  -4.88  -3.54  -266.352949    2             
iter:   5  16:01:05  -5.41  -3.85  -266.351437    3             
iter:   6  16:02:10  -5.77  -4.00  -266.351369    2             
iter:   7  16:03:15  -6.07  -4.11  -266.351474    2             
iter:   8  16:04:21  -6.73  -4.31  -266.351448    2             
iter:   9  16:05:26  -6.29  -4.40  -266.351291    2             
iter:  10  16:06:32  -7.34  -4.46  -266.351284    2             
iter:  11  16:07:37  -6.79  -4.59  -266.351291    2             
iter:  12  16:08:43  -7.89  -4.83  -266.351284    2             

Converged after 12 iterations.

Dipole moment: (32.429043, 29.824661, -1.041289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.926524
Potential:     +455.994551
External:        +0.000000
XC:            -125.051068
Entropy (-ST):   -0.539663
Local:          +10.901589
--------------------------
Free energy:   -266.621116
Extrapolated:  -266.351284

Fermi level: -3.18170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45698    0.23502
  0   295     -3.34827    0.21025
  0   296     -3.30840    0.19506
  0   297     -3.20712    0.14081

  1   294     -3.57652    0.24527
  1   295     -3.46968    0.23671
  1   296     -3.40746    0.22633
  1   297     -3.28730    0.18548



Forces in eV/Ang:
  0 Cu    0.00513    0.00431    0.04738
  1 Cu    0.00154   -0.00585    0.05310
  2 Cu   -0.00230   -0.00006    0.03810
  3 Cu   -0.00222   -0.00389    0.04766
  4 Cu    0.02566    0.00733   -0.04295
  5 Cu   -0.02237   -0.00406   -0.10020
  6 Cu   -0.00398    0.00101   -0.01977
  7 Cu    0.01733   -0.01344   -0.07770
  8 Cu   -0.01250    0.00343    0.00371
  9 Cu   -0.01098   -0.00034    0.01216
 10 Cu   -0.01159   -0.00009   -0.00222
 11 Cu   -0.00731    0.00065   -0.00395
 12 Cu   -0.01210    0.00498    0.00450
 13 Cu   -0.02764    0.01161    0.03711
 14 Cu   -0.01559    0.00018    0.01428
 15 Cu   -0.01406    0.00726    0.02040
 16 Cu   -0.00121    0.01242    0.03838
 17 Cu   -0.00406    0.00124    0.04990
 18 Cu    0.00108    0.00630    0.05159
 19 Cu    0.01306   -0.00009    0.04001
 20 Cu   -0.00856   -0.01968   -0.04668
 21 Cu   -0.01819    0.00839   -0.01018
 22 Cu   -0.00172    0.01433   -0.01081
 23 Cu   -0.00791   -0.00051    0.00309
 24 Cu   -0.00691    0.00101    0.00079
 25 Cu   -0.00583    0.00173    0.00059
 26 Cu   -0.00717    0.00542    0.00281
 27 Cu   -0.01051    0.00261   -0.00071
 28 Cu   -0.00942    0.00512    0.00036
 29 Cu   -0.01496    0.00454    0.00188
 30 Cu   -0.00081   -0.00607    0.03737
 31 Cu    0.00285   -0.00302    0.02960
 32 Cu   -0.01156    0.01855    0.03546
 33 Cu   -0.01688   -0.01069   -0.08265
 34 Cu   -0.00867    0.00198    0.00598
 35 Cu   -0.00881   -0.00262    0.00175
 36 Cu   -0.02669    0.00931   -0.01038
 37 Cu   -0.00587    0.00445   -0.00194
 38 Cu    0.00095    0.00894    0.04711
 39 Cu   -0.00827   -0.00325    0.04061
 40 Cu   -0.00365   -0.00657   -0.04288
 41 Cu    0.00626   -0.05120    0.01016
 42 Cu    0.02492    0.03790   -0.05237
 43 Cu   -0.00625    0.00025    0.00078
 44 Cu   -0.00763    0.00057    0.00010
 45 Cu   -0.01779    0.00036    0.00446
 46 Cu   -0.01339   -0.00678   -0.00310
 47 Cu   -0.01825    0.00181    0.00151
 48 H     0.00273   -0.00300    0.00211
 49 H     0.01329    0.00628    0.02154
 50 H    -0.01754    0.00716    0.00251
 51 H     0.00245   -0.02292   -0.03992
 52 H     0.32955   -0.10935   -0.04366
 53 H     0.01780   -0.00289   -0.00155
 54 H     0.01733    0.00012    0.00705
 55 H    -0.00380   -0.00507   -0.00170
 56 H     0.00452   -0.02419   -0.02635
 57 H    -0.00082   -0.00903    0.00107
 58 H    -0.00097   -0.01536    0.00185
 59 H     0.00116    0.00077   -0.00030
 60 H     0.00043   -0.00117    0.00740
 61 H     0.00377    0.00432   -0.00525
 62 H    -0.00058    0.00236   -0.00015
 63 H    -0.00643    0.00353   -0.01860
 64 H    -0.01547    0.00037   -0.00819
 65 O    -0.02146    0.01260   -0.02841
 66 O     0.01861   -0.02264   -0.02909
 67 O    -0.00053   -0.00050   -0.00377
 68 O     0.02419    0.01690    0.00054
 69 O    -0.00163   -0.01819   -0.00537
 70 O     0.00295    0.00230   -0.00882
 71 O     0.01922    0.00380   -0.01626
 72 O    -0.01891   -0.02588   -0.00252

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164031    1.482777   14.193344    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448469    3.707465   14.179214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729550    1.474272   14.178372    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013503    3.703529   14.205988    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307929    4.446934   16.278269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.958602    2.225821   16.353433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708832    4.449574   16.383982    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.393023    2.202863   16.288696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733136    5.909383   14.226495    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019017    8.151452   14.186504    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301620    5.926290   14.196435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579537    8.153584   14.183241    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584941    6.679064   16.283998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285228    8.900250   16.286023    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017625    6.665703   16.286196    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274440    1.484660   14.208065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589041    3.699704   14.185970    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136089    4.450831   16.262731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.544840    2.213027   16.269421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165232    5.930988   14.192077    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445386    8.155893   14.179771    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722809    8.874944   16.253822    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435768    6.677381   16.281848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147702    8.892058   16.257408    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304064    1.223650   20.053424    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064850    2.065544   19.108395    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839364    2.106689   20.901763    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902727    4.329407   19.849767    ( 0.0000,  0.0000,  0.0000)
  52 H      3.471349    3.000264   17.273661    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631107    3.577786   20.090504    ( 0.0000,  0.0000,  0.0000)
  54 H      0.825948    4.733123   19.056108    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486834    1.314368   20.747781    ( 0.0000,  0.0000,  0.0000)
  56 H      4.220906    3.479028   20.126452    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437926    5.912836   20.829485    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721960    6.649904   20.965913    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799716    8.688775   20.047563    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002860    8.753567   19.027285    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599275    7.832445   20.454422    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975555    8.460951   18.979834    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693144    5.611020   20.386123    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611177    7.194319   20.587232    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481755    2.103798   20.001613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867120    4.271364   19.588189    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100801    8.681865   19.935268    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858532    2.195151   21.042052    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025476    6.789644   21.079023    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820262    8.702777   19.995389    ( 0.0000,  0.0000,  0.0000)
  71 O      1.086286    4.480566   19.974868    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149399    6.390889   20.833460    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:10:27  -3.41   +inf  -266.391414    3             
iter:   2  16:11:32  -4.48  -3.20  -266.383120    3             
iter:   3  16:12:37  -5.18  -3.25  -266.378091    2             
iter:   4  16:13:43  -4.58  -3.49  -266.375961    3             
iter:   5  16:14:48  -5.23  -3.69  -266.374864    3             
iter:   6  16:15:54  -5.67  -3.84  -266.374220    2             
iter:   7  16:16:59  -5.47  -3.98  -266.374498    2             
iter:   8  16:18:05  -6.60  -4.20  -266.374452    2             
iter:   9  16:19:10  -5.82  -4.23  -266.374149    2             
iter:  10  16:20:16  -7.20  -4.47  -266.374128    2             
iter:  11  16:21:21  -6.95  -4.52  -266.374106    2             
iter:  12  16:22:26  -7.25  -4.69  -266.374102    2             
iter:  13  16:23:32  -7.81  -4.80  -266.374095    2             

Converged after 13 iterations.

Dipole moment: (32.537815, 29.960607, -1.039514) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.787265
Potential:     +455.881376
External:        +0.000000
XC:            -125.103075
Entropy (-ST):   -0.539251
Local:          +10.904495
--------------------------
Free energy:   -266.643720
Extrapolated:  -266.374095

Fermi level: -3.18008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45635    0.23516
  0   295     -3.34730    0.21047
  0   296     -3.30553    0.19452
  0   297     -3.20580    0.14099

  1   294     -3.57520    0.24528
  1   295     -3.46912    0.23684
  1   296     -3.40668    0.22651
  1   297     -3.28853    0.18684



Forces in eV/Ang:
  0 Cu    0.00456    0.00423    0.04737
  1 Cu    0.00176   -0.00551    0.05303
  2 Cu   -0.00133   -0.00021    0.03748
  3 Cu   -0.00194   -0.00362    0.04806
  4 Cu    0.02263    0.00846   -0.04201
  5 Cu   -0.02513   -0.00537   -0.10227
  6 Cu   -0.00503   -0.00190   -0.02073
  7 Cu    0.01820   -0.01440   -0.07907
  8 Cu   -0.01116    0.00399    0.00360
  9 Cu   -0.01302    0.00030    0.01408
 10 Cu   -0.01352    0.00070   -0.00222
 11 Cu   -0.00661    0.00132   -0.00495
 12 Cu   -0.01111    0.00608    0.00675
 13 Cu   -0.01150    0.00319    0.03156
 14 Cu   -0.00624   -0.00161    0.01297
 15 Cu    0.00268    0.00808    0.02983
 16 Cu   -0.00109    0.01158    0.03906
 17 Cu   -0.00338    0.00062    0.05092
 18 Cu    0.00098    0.00605    0.05134
 19 Cu    0.01275   -0.00047    0.03964
 20 Cu   -0.01005   -0.02011   -0.04658
 21 Cu   -0.01909    0.00830   -0.01045
 22 Cu   -0.00297    0.01384   -0.01079
 23 Cu   -0.00965    0.00056    0.00335
 24 Cu   -0.00821    0.00036    0.00195
 25 Cu   -0.00473    0.00260    0.00078
 26 Cu   -0.00573    0.00306    0.00232
 27 Cu   -0.00935    0.00225    0.00065
 28 Cu   -0.00785    0.00330   -0.00135
 29 Cu   -0.01669    0.00639    0.00147
 30 Cu   -0.00119   -0.00536    0.03658
 31 Cu    0.00234   -0.00218    0.02919
 32 Cu   -0.01552    0.01951    0.03715
 33 Cu   -0.01698   -0.00994   -0.08090
 34 Cu   -0.00895    0.00245    0.00433
 35 Cu   -0.01063   -0.00084    0.00049
 36 Cu   -0.03035    0.01379   -0.01156
 37 Cu   -0.00270    0.00594   -0.00354
 38 Cu    0.00111    0.00899    0.04606
 39 Cu   -0.00850   -0.00309    0.04032
 40 Cu   -0.00448   -0.00662   -0.04396
 41 Cu    0.00478   -0.05260    0.01086
 42 Cu    0.02443    0.03575   -0.05009
 43 Cu   -0.00767    0.00234   -0.00011
 44 Cu   -0.01038   -0.00072    0.00061
 45 Cu   -0.01987    0.00036    0.00439
 46 Cu   -0.01614   -0.00870   -0.00236
 47 Cu   -0.01994    0.00090    0.00155
 48 H    -0.01231    0.01838   -0.00051
 49 H    -0.01552    0.00482   -0.04494
 50 H     0.02194    0.00499   -0.00388
 51 H     0.01878   -0.02648   -0.04763
 52 H     0.31998   -0.10392   -0.04871
 53 H     0.02233    0.00589   -0.00476
 54 H     0.01267    0.00680   -0.01489
 55 H     0.00859    0.02031    0.00799
 56 H     0.00961   -0.02828   -0.02765
 57 H     0.00329   -0.01952   -0.00168
 58 H    -0.00132   -0.01887    0.00144
 59 H     0.00813    0.00033   -0.00084
 60 H     0.00554    0.00038   -0.01863
 61 H     0.00346    0.00245   -0.00499
 62 H    -0.00111    0.00277   -0.00025
 63 H    -0.01606   -0.01516   -0.02907
 64 H    -0.00504   -0.01914   -0.00357
 65 O     0.02745   -0.00960    0.04909
 66 O     0.00614   -0.01874   -0.02483
 67 O     0.00118    0.00275   -0.00275
 68 O    -0.03415   -0.00646   -0.00395
 69 O    -0.00932   -0.00664   -0.00444
 70 O    -0.00820    0.00196    0.02105
 71 O     0.02111   -0.01133    0.01256
 72 O    -0.02303    0.01186    0.00055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160728    1.481987   14.192995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446147    3.706696   14.181030    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726805    1.472898   14.177177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011404    3.702693   14.205837    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303149    4.446031   16.278541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.948848    2.226178   16.360695    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703031    4.448590   16.388379    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.385834    2.201195   16.289668    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731352    5.908010   14.227266    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017032    8.150398   14.186678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300116    5.925490   14.196484    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577523    8.153121   14.183165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581219    6.678294   16.283598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281096    8.899949   16.286024    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014090    6.664464   16.286848    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270812    1.484261   14.209642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586347    3.698488   14.185571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.128771    4.451307   16.259772    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539722    2.212262   16.268987    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163444    5.930487   14.191477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443393    8.154930   14.179571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718331    8.872727   16.253861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432162    6.674576   16.281372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142904    8.889896   16.257108    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303503    1.224441   20.052482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058711    2.064092   19.109383    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838419    2.108954   20.903861    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900464    4.334360   19.851190    ( 0.0000,  0.0000,  0.0000)
  52 H      3.538187    2.953880   17.252095    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628934    3.579055   20.091153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822075    4.733430   19.055341    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485135    1.318729   20.747337    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217828    3.482925   20.126758    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438654    5.913987   20.828859    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723736    6.652552   20.966999    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799859    8.689787   20.046821    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003735    8.753413   19.026737    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600156    7.833326   20.454178    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975967    8.461097   18.978774    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693027    5.614295   20.386333    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613047    7.197318   20.588607    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481621    2.103172   20.003922    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864034    4.275711   19.589139    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101216    8.682889   19.933900    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855478    2.198265   21.041870    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027071    6.791599   21.079572    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819857    8.704031   19.996296    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083392    4.481457   19.975244    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150561    6.394646   20.834044    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:16  -3.24   +inf  -266.415920    2             
iter:   2  16:26:21  -4.52  -3.21  -266.407761    3             
iter:   3  16:27:27  -5.14  -3.25  -266.403619    2             
iter:   4  16:28:32  -4.40  -3.41  -266.401540    2             
iter:   5  16:29:38  -5.15  -3.64  -266.399205    3             
iter:   6  16:30:43  -5.54  -3.81  -266.398588    2             
iter:   7  16:31:49  -5.46  -3.91  -266.398843    2             
iter:   8  16:32:54  -6.48  -4.12  -266.398783    2             
iter:   9  16:34:00  -5.88  -4.19  -266.398440    2             
iter:  10  16:35:05  -6.93  -4.42  -266.398433    2             
iter:  11  16:36:10  -6.60  -4.46  -266.398451    2             
iter:  12  16:37:16  -7.34  -4.70  -266.398435    2             
iter:  13  16:38:21  -7.10  -4.80  -266.398420    2             
iter:  14  16:39:27  -7.99  -4.95  -266.398419    2             

Converged after 14 iterations.

Dipole moment: (32.690653, 30.121453, -1.041287) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.882851
Potential:     +455.938262
External:        +0.000000
XC:            -125.091004
Entropy (-ST):   -0.538749
Local:          +10.906549
--------------------------
Free energy:   -266.667793
Extrapolated:  -266.398419

Fermi level: -3.18108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45859    0.23533
  0   295     -3.34914    0.21074
  0   296     -3.30494    0.19383
  0   297     -3.20711    0.14117

  1   294     -3.57677    0.24531
  1   295     -3.47145    0.23701
  1   296     -3.40872    0.22672
  1   297     -3.29269    0.18832



Forces in eV/Ang:
  0 Cu    0.00384    0.00384    0.04798
  1 Cu    0.00213   -0.00519    0.05351
  2 Cu   -0.00012   -0.00093    0.03717
  3 Cu   -0.00145   -0.00352    0.04927
  4 Cu    0.01872    0.00980   -0.03893
  5 Cu   -0.02836   -0.00686   -0.10397
  6 Cu   -0.00699   -0.00603   -0.02123
  7 Cu    0.01937   -0.01520   -0.07901
  8 Cu   -0.00652    0.00387    0.00489
  9 Cu   -0.01022   -0.00165    0.01831
 10 Cu   -0.01353    0.00209    0.00164
 11 Cu   -0.00668    0.00086   -0.00320
 12 Cu   -0.01377    0.00625    0.00693
 13 Cu    0.05660   -0.03177   -0.01175
 14 Cu    0.00011   -0.00506    0.01504
 15 Cu    0.01913    0.01278    0.04108
 16 Cu   -0.00091    0.01079    0.04030
 17 Cu   -0.00241    0.00006    0.05222
 18 Cu    0.00098    0.00603    0.05179
 19 Cu    0.01240   -0.00065    0.03991
 20 Cu   -0.01228   -0.01986   -0.04630
 21 Cu   -0.02044    0.00849   -0.01029
 22 Cu   -0.00503    0.01334   -0.01138
 23 Cu   -0.00838   -0.00027    0.00241
 24 Cu   -0.00991    0.00281    0.00496
 25 Cu   -0.00628    0.00231    0.00253
 26 Cu   -0.00591    0.00222    0.00108
 27 Cu   -0.01314    0.00435    0.00322
 28 Cu   -0.00944    0.00297   -0.00250
 29 Cu   -0.01629    0.00862    0.00282
 30 Cu   -0.00167   -0.00472    0.03660
 31 Cu    0.00143   -0.00133    0.02951
 32 Cu   -0.02081    0.02059    0.03917
 33 Cu   -0.01658   -0.00941   -0.07800
 34 Cu   -0.01152    0.00269    0.00498
 35 Cu   -0.01643    0.00017   -0.00194
 36 Cu   -0.02113    0.00842   -0.00276
 37 Cu    0.00231    0.00631   -0.00080
 38 Cu    0.00116    0.00943    0.04518
 39 Cu   -0.00895   -0.00262    0.04022
 40 Cu   -0.00568   -0.00639   -0.04610
 41 Cu    0.00332   -0.05390    0.01164
 42 Cu    0.02437    0.03268   -0.04687
 43 Cu   -0.01000    0.00485   -0.00464
 44 Cu   -0.01140    0.00080    0.00239
 45 Cu   -0.01964    0.00070    0.00398
 46 Cu   -0.01564   -0.00929    0.00228
 47 Cu   -0.01753    0.00332    0.00464
 48 H     0.01412   -0.02441    0.00686
 49 H     0.05669    0.01321    0.10385
 50 H    -0.05172    0.01259    0.00667
 51 H    -0.00174   -0.02790   -0.04182
 52 H     0.24804   -0.07048   -0.02959
 53 H     0.01526   -0.01346   -0.00046
 54 H     0.02797   -0.00528    0.03207
 55 H    -0.01545   -0.03382   -0.00786
 56 H     0.00872   -0.02681   -0.03143
 57 H    -0.00593   -0.00015    0.00474
 58 H    -0.01089   -0.01875   -0.00016
 59 H    -0.01393    0.00001    0.00217
 60 H    -0.00735   -0.00298    0.05107
 61 H     0.00461    0.00630   -0.00812
 62 H    -0.00175    0.00182   -0.00351
 63 H     0.00133    0.01639   -0.00968
 64 H    -0.03244    0.01915   -0.01467
 65 O    -0.08120    0.03168   -0.11601
 66 O     0.03676   -0.02424   -0.03804
 67 O    -0.00007   -0.00423    0.00063
 68 O     0.07137    0.04435    0.00163
 69 O     0.00812   -0.03078   -0.00921
 70 O     0.02965    0.00587   -0.05802
 71 O     0.02099    0.02249   -0.04261
 72 O    -0.01697   -0.07005   -0.00996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160646    1.482008   14.193037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446034    3.706665   14.181216    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726652    1.472895   14.177170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011325    3.702687   14.205808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302988    4.446065   16.278604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.949433    2.225775   16.360521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703008    4.448511   16.388574    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.385985    2.201280   16.290065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731260    5.907985   14.227300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016923    8.150405   14.186728    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300048    5.925497   14.196507    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577453    8.153122   14.183170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581071    6.678308   16.283628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280984    8.899940   16.285988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013909    6.664514   16.286881    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270678    1.484269   14.209685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586172    3.698472   14.185545    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.128527    4.451371   16.259736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539708    2.212297   16.268966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163335    5.930522   14.191427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443266    8.154920   14.179592    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718109    8.872690   16.253889    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431985    6.674448   16.281396    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142697    8.889893   16.257142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303663    1.224164   20.052536    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059222    2.064197   19.110565    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837827    2.109116   20.903978    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900342    4.334250   19.850941    ( 0.0000,  0.0000,  0.0000)
  52 H      3.540467    2.952801   17.251523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628972    3.578928   20.091171    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822237    4.733377   19.055693    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484930    1.318415   20.747244    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217828    3.482817   20.126526    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438597    5.914071   20.828906    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723650    6.652472   20.967011    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799696    8.689805   20.046833    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003659    8.753384   19.027299    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600206    7.833397   20.454105    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975957    8.461117   18.978722    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693074    5.614557   20.386335    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612766    7.197624   20.588491    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480713    2.103500   20.002664    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864322    4.275657   19.588902    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101223    8.682862   19.933886    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856225    2.198798   21.041892    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027205    6.791363   21.079490    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820176    8.704116   19.995661    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083452    4.481744   19.974800    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150491    6.393989   20.833944    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:11  -5.38   +inf  -266.400140    3             
iter:   2  16:42:16  -5.98  -3.83  -266.399891    3             
iter:   3  16:43:22  -6.64  -3.95  -266.399759    2             
iter:   4  16:44:27  -6.39  -4.15  -266.399660    3             
iter:   5  16:45:32  -6.60  -4.35  -266.399588    2             
iter:   6  16:46:38  -6.97  -4.44  -266.399583    2             
iter:   7  16:47:43  -7.07  -4.69  -266.399610    2             
iter:   8  16:48:48  -7.79  -4.85  -266.399610    2             

Converged after 8 iterations.

Dipole moment: (32.685355, 30.122540, -1.041098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.852255
Potential:     +455.928351
External:        +0.000000
XC:            -125.119705
Entropy (-ST):   -0.538705
Local:          +10.913352
--------------------------
Free energy:   -266.668962
Extrapolated:  -266.399610

Fermi level: -3.18044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45794    0.23533
  0   295     -3.34849    0.21074
  0   296     -3.30420    0.19378
  0   297     -3.20642    0.14114

  1   294     -3.57616    0.24531
  1   295     -3.47084    0.23701
  1   296     -3.40811    0.22673
  1   297     -3.29217    0.18837



Forces in eV/Ang:
  0 Cu    0.00364    0.00343    0.04923
  1 Cu    0.00222   -0.00519    0.05467
  2 Cu   -0.00007   -0.00144    0.03844
  3 Cu   -0.00152   -0.00345    0.05062
  4 Cu    0.01846    0.01025   -0.03664
  5 Cu   -0.02867   -0.00704   -0.10304
  6 Cu   -0.00737   -0.00591   -0.01997
  7 Cu    0.01925   -0.01519   -0.07728
  8 Cu   -0.00458    0.00383    0.00616
  9 Cu   -0.00839   -0.00205    0.01886
 10 Cu   -0.01206    0.00138    0.00032
 11 Cu   -0.00600    0.00093   -0.00422
 12 Cu   -0.01235    0.00652    0.00834
 13 Cu    0.05443   -0.03001   -0.01099
 14 Cu   -0.00069   -0.00096    0.01494
 15 Cu    0.01497    0.01245    0.04194
 16 Cu   -0.00062    0.01109    0.04177
 17 Cu   -0.00217   -0.00005    0.05382
 18 Cu    0.00084    0.00635    0.05331
 19 Cu    0.01248   -0.00068    0.04121
 20 Cu   -0.01222   -0.02018   -0.04565
 21 Cu   -0.02068    0.00873   -0.00910
 22 Cu   -0.00502    0.01379   -0.01116
 23 Cu   -0.00665   -0.00134    0.00207
 24 Cu   -0.00994    0.00451    0.00643
 25 Cu   -0.00775    0.00163    0.00261
 26 Cu   -0.00667    0.00250    0.00053
 27 Cu   -0.01534    0.00559    0.00697
 28 Cu   -0.01003    0.00395    0.00068
 29 Cu   -0.01550    0.00966    0.00645
 30 Cu   -0.00150   -0.00491    0.03810
 31 Cu    0.00140   -0.00122    0.03075
 32 Cu   -0.02073    0.02022    0.03940
 33 Cu   -0.01621   -0.00911   -0.07777
 34 Cu   -0.01283    0.00269    0.00612
 35 Cu   -0.01825   -0.00022   -0.00154
 36 Cu   -0.01686    0.00349    0.00392
 37 Cu    0.00511    0.00601    0.00337
 38 Cu    0.00105    0.00990    0.04667
 39 Cu   -0.00924   -0.00251    0.04171
 40 Cu   -0.00584   -0.00671   -0.04589
 41 Cu    0.00310   -0.05440    0.01218
 42 Cu    0.02441    0.03266   -0.04635
 43 Cu   -0.00966    0.00510   -0.00648
 44 Cu   -0.00997    0.00231    0.00277
 45 Cu   -0.01756   -0.00260    0.00413
 46 Cu   -0.01279   -0.01020    0.00743
 47 Cu   -0.01660    0.00558    0.00852
 48 H    -0.00589    0.00617    0.00209
 49 H     0.00574    0.00859   -0.00518
 50 H    -0.00038    0.00897   -0.00078
 51 H     0.01290   -0.02864   -0.04686
 52 H     0.24634   -0.07050   -0.02881
 53 H     0.02084   -0.00025   -0.00433
 54 H     0.01861    0.00397   -0.00261
 55 H     0.00179    0.00515    0.00497
 56 H     0.01102   -0.02744   -0.03108
 57 H     0.00021   -0.01341    0.00069
 58 H    -0.00499   -0.01971    0.00017
 59 H     0.00266    0.00013    0.00027
 60 H     0.00314   -0.00016   -0.00314
 61 H     0.00374    0.00364   -0.00660
 62 H    -0.00183    0.00229   -0.00354
 63 H    -0.01116   -0.00714   -0.02272
 64 H    -0.01373   -0.00987   -0.00676
 65 O    -0.00452    0.00402    0.00045
 66 O     0.01673   -0.02344   -0.03485
 67 O     0.00113    0.00211    0.00259
 68 O    -0.00141    0.00792   -0.00192
 69 O    -0.00602   -0.01401   -0.00513
 70 O     0.00367    0.00341    0.00308
 71 O     0.02403   -0.00346   -0.00351
 72 O    -0.02202   -0.01435   -0.00391

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160630    1.482013   14.193051    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446011    3.706657   14.181264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726617    1.472892   14.177165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011307    3.702685   14.205798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302952    4.446074   16.278624    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.949573    2.225679   16.360480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703001    4.448502   16.388623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386012    2.201300   16.290167    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731241    5.907976   14.227307    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016896    8.150412   14.186745    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300027    5.925497   14.196513    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577434    8.153123   14.183169    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581028    6.678315   16.283645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280955    8.899940   16.285988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013865    6.664529   16.286899    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270641    1.484271   14.209699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586123    3.698467   14.185540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.128478    4.451373   16.259745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539712    2.212305   16.268972    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163309    5.930532   14.191410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443239    8.154921   14.179598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718059    8.872672   16.253897    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431949    6.674413   16.281416    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142648    8.889898   16.257161    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303648    1.224178   20.052537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059211    2.064211   19.110562    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837819    2.109147   20.903987    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900352    4.334220   19.850865    ( 0.0000,  0.0000,  0.0000)
  52 H      3.541035    2.952532   17.251384    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628997    3.578932   20.091165    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822252    4.733389   19.055687    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484926    1.318443   20.747255    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217834    3.482787   20.126468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438600    5.914056   20.828907    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723645    6.652449   20.967015    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799700    8.689810   20.046831    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003669    8.753385   19.027291    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600216    7.833407   20.454091    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975954    8.461124   18.978709    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693052    5.614558   20.386299    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612747    7.197620   20.588484    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480695    2.103506   20.002668    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864340    4.275644   19.588850    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101229    8.682872   19.933888    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856214    2.198832   21.041888    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027199    6.791350   21.079480    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820184    8.704131   19.995670    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083476    4.481745   19.974795    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150459    6.393977   20.833935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:22  -5.60   +inf  -266.401173    2             
iter:   2  16:54:27  -5.32  -3.62  -266.400834    2             
iter:   3  16:55:32  -6.14  -3.79  -266.399779    2             
iter:   4  16:56:38  -7.52  -4.51  -266.399780    2             

Converged after 4 iterations.

Dipole moment: (32.687659, 30.122601, -1.037436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.510130
Potential:     +455.625318
External:        +0.000000
XC:            -125.151870
Entropy (-ST):   -0.538792
Local:          +10.906299
--------------------------
Free energy:   -266.669176
Extrapolated:  -266.399780

Fermi level: -3.17889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45638    0.23533
  0   295     -3.34703    0.21077
  0   296     -3.30281    0.19386
  0   297     -3.20500    0.14123

  1   294     -3.57457    0.24531
  1   295     -3.46922    0.23700
  1   296     -3.40657    0.22674
  1   297     -3.29051    0.18832



Forces in eV/Ang:
  0 Cu    0.00399    0.00376    0.04497
  1 Cu    0.00239   -0.00550    0.05042
  2 Cu   -0.00028   -0.00091    0.03456
  3 Cu   -0.00150   -0.00371    0.04656
  4 Cu    0.01841    0.00991   -0.03884
  5 Cu   -0.02899   -0.00677   -0.10493
  6 Cu   -0.00722   -0.00602   -0.02205
  7 Cu    0.01929   -0.01492   -0.07971
  8 Cu   -0.00349    0.00386    0.00395
  9 Cu   -0.00856   -0.00189    0.01703
 10 Cu   -0.01269    0.00144   -0.00142
 11 Cu   -0.00654    0.00108   -0.00617
 12 Cu   -0.01281    0.00701   -0.00021
 13 Cu    0.04786   -0.02699   -0.01552
 14 Cu    0.00052   -0.00294    0.00689
 15 Cu    0.01912    0.01212    0.03306
 16 Cu   -0.00074    0.01069    0.03775
 17 Cu   -0.00259    0.00017    0.05004
 18 Cu    0.00113    0.00596    0.04890
 19 Cu    0.01265   -0.00048    0.03700
 20 Cu   -0.01193   -0.02003   -0.04786
 21 Cu   -0.02027    0.00851   -0.01098
 22 Cu   -0.00525    0.01373   -0.01269
 23 Cu   -0.00726   -0.00130    0.00158
 24 Cu   -0.01005    0.00425    0.00431
 25 Cu   -0.00727    0.00206    0.00050
 26 Cu   -0.00603    0.00176   -0.00195
 27 Cu   -0.01391    0.00492   -0.00332
 28 Cu   -0.00996    0.00269   -0.00919
 29 Cu   -0.01691    0.00922   -0.00379
 30 Cu   -0.00165   -0.00462    0.03394
 31 Cu    0.00122   -0.00145    0.02688
 32 Cu   -0.02054    0.02039    0.03742
 33 Cu   -0.01639   -0.00950   -0.07977
 34 Cu   -0.01278    0.00246    0.00273
 35 Cu   -0.01742    0.00040   -0.00462
 36 Cu   -0.01666    0.00593   -0.00667
 37 Cu    0.00623    0.00594   -0.00505
 38 Cu    0.00087    0.00942    0.04274
 39 Cu   -0.00898   -0.00234    0.03775
 40 Cu   -0.00621   -0.00633   -0.04745
 41 Cu    0.00313   -0.05401    0.01048
 42 Cu    0.02418    0.03247   -0.04802
 43 Cu   -0.00949    0.00549   -0.00777
 44 Cu   -0.01038    0.00215    0.00102
 45 Cu   -0.01844   -0.00297   -0.00484
 46 Cu   -0.01263   -0.01041   -0.00254
 47 Cu   -0.01516    0.00450   -0.00230
 48 H    -0.00627    0.00612    0.00203
 49 H     0.00525    0.00815   -0.00626
 50 H    -0.00001    0.00895   -0.00137
 51 H     0.01294   -0.02834   -0.04704
 52 H     0.24655   -0.07076   -0.02995
 53 H     0.02051    0.00068   -0.00456
 54 H     0.01814    0.00373   -0.00264
 55 H     0.00244    0.00597    0.00499
 56 H     0.01184   -0.02736   -0.03118
 57 H    -0.00003   -0.01349    0.00050
 58 H    -0.00487   -0.02012    0.00001
 59 H     0.00309    0.00005    0.00012
 60 H     0.00282   -0.00016   -0.00319
 61 H     0.00377    0.00355   -0.00661
 62 H    -0.00174    0.00254   -0.00258
 63 H    -0.01123   -0.00764   -0.02323
 64 H    -0.01323   -0.01042   -0.00671
 65 O    -0.00229    0.00164    0.00875
 66 O     0.01699   -0.02260   -0.03256
 67 O     0.00097    0.00010    0.00290
 68 O    -0.00414    0.00709   -0.00399
 69 O    -0.00700   -0.01448   -0.00494
 70 O     0.00109    0.00268    0.00568
 71 O     0.02271   -0.00465   -0.00041
 72 O    -0.02309   -0.01125   -0.00409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160603    1.482023   14.193072    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445963    3.706640   14.181355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726546    1.472887   14.177150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011270    3.702683   14.205772    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302878    4.446095   16.278638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.949835    2.225497   16.360384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702989    4.448480   16.388695    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386079    2.201341   16.290345    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731203    5.907959   14.227320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016841    8.150424   14.186772    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299987    5.925498   14.196518    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577397    8.153124   14.183161    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580946    6.678327   16.283650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280896    8.899938   16.285959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013775    6.664559   16.286905    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270567    1.484275   14.209717    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586028    3.698459   14.185520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.128379    4.451386   16.259732    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539724    2.212321   16.268959    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163257    5.930553   14.191371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443182    8.154924   14.179606    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717956    8.872636   16.253885    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431876    6.674344   16.281427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142554    8.889906   16.257167    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303618    1.224206   20.052538    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059189    2.064238   19.110554    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837804    2.109208   20.904003    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900373    4.334158   19.850708    ( 0.0000,  0.0000,  0.0000)
  52 H      3.542178    2.951994   17.251102    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629048    3.578943   20.091152    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822283    4.733412   19.055674    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484921    1.318500   20.747279    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217851    3.482727   20.126351    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438604    5.914023   20.828908    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723634    6.652400   20.967022    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799711    8.689819   20.046826    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003687    8.753386   19.027275    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600236    7.833428   20.454062    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975948    8.461137   18.978686    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693006    5.614557   20.386225    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612709    7.197611   20.588468    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480666    2.103511   20.002700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864377    4.275620   19.588753    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101239    8.682887   19.933894    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856182    2.198896   21.041873    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027185    6.791321   21.079462    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820193    8.704157   19.995695    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083521    4.481743   19.974796    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150391    6.393961   20.833918    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:17  -5.00   +inf  -266.407412    3             
iter:   2  17:01:22  -4.65  -3.30  -266.404650    2             
iter:   3  17:02:27  -5.51  -3.46  -266.400376    2             
iter:   4  17:03:33  -6.51  -4.20  -266.400246    2             
iter:   5  17:04:38  -7.17  -4.51  -266.400205    2             
iter:   6  17:05:44  -8.35  -5.12  -266.400207    2             

Converged after 6 iterations.

Dipole moment: (32.693433, 30.124214, -1.039809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.729143
Potential:     +455.820943
External:        +0.000000
XC:            -125.128823
Entropy (-ST):   -0.538726
Local:          +10.906179
--------------------------
Free energy:   -266.669570
Extrapolated:  -266.400207

Fermi level: -3.17985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45738    0.23533
  0   295     -3.34795    0.21076
  0   296     -3.30365    0.19380
  0   297     -3.20588    0.14118

  1   294     -3.57557    0.24531
  1   295     -3.47025    0.23701
  1   296     -3.40755    0.22674
  1   297     -3.29160    0.18838



Forces in eV/Ang:
  0 Cu    0.00381    0.00353    0.04787
  1 Cu    0.00232   -0.00533    0.05324
  2 Cu   -0.00015   -0.00125    0.03714
  3 Cu   -0.00150   -0.00353    0.04935
  4 Cu    0.01820    0.01018   -0.03710
  5 Cu   -0.02889   -0.00689   -0.10352
  6 Cu   -0.00735   -0.00606   -0.02074
  7 Cu    0.01928   -0.01514   -0.07804
  8 Cu   -0.00388    0.00400    0.00602
  9 Cu   -0.00852   -0.00197    0.01847
 10 Cu   -0.01231    0.00145    0.00014
 11 Cu   -0.00624    0.00111   -0.00460
 12 Cu   -0.01206    0.00691    0.00572
 13 Cu    0.04944   -0.02741   -0.01161
 14 Cu   -0.00008   -0.00203    0.01239
 15 Cu    0.01608    0.01164    0.03844
 16 Cu   -0.00067    0.01093    0.04046
 17 Cu   -0.00235    0.00004    0.05256
 18 Cu    0.00096    0.00622    0.05187
 19 Cu    0.01256   -0.00060    0.03984
 20 Cu   -0.01226   -0.02004   -0.04631
 21 Cu   -0.02059    0.00872   -0.00967
 22 Cu   -0.00521    0.01374   -0.01168
 23 Cu   -0.00678   -0.00135    0.00214
 24 Cu   -0.00985    0.00434    0.00573
 25 Cu   -0.00755    0.00179    0.00230
 26 Cu   -0.00634    0.00231    0.00008
 27 Cu   -0.01464    0.00529    0.00399
 28 Cu   -0.00932    0.00285   -0.00202
 29 Cu   -0.01562    0.00921    0.00346
 30 Cu   -0.00160   -0.00479    0.03679
 31 Cu    0.00129   -0.00129    0.02950
 32 Cu   -0.02073    0.02034    0.03873
 33 Cu   -0.01619   -0.00924   -0.07817
 34 Cu   -0.01199    0.00241    0.00485
 35 Cu   -0.01743    0.00002   -0.00199
 36 Cu   -0.01603    0.00410    0.00104
 37 Cu    0.00702    0.00593    0.00176
 38 Cu    0.00098    0.00972    0.04535
 39 Cu   -0.00913   -0.00244    0.04037
 40 Cu   -0.00606   -0.00650   -0.04642
 41 Cu    0.00318   -0.05426    0.01171
 42 Cu    0.02436    0.03240   -0.04669
 43 Cu   -0.00951    0.00488   -0.00623
 44 Cu   -0.00999    0.00225    0.00254
 45 Cu   -0.01793   -0.00253    0.00218
 46 Cu   -0.01268   -0.01017    0.00489
 47 Cu   -0.01537    0.00535    0.00579
 48 H    -0.00585    0.00548    0.00215
 49 H     0.00618    0.00815   -0.00456
 50 H    -0.00048    0.00898   -0.00118
 51 H     0.01302   -0.02847   -0.04714
 52 H     0.24576   -0.07070   -0.02898
 53 H     0.02046    0.00002   -0.00443
 54 H     0.01858    0.00342   -0.00163
 55 H     0.00194    0.00521    0.00489
 56 H     0.01149   -0.02696   -0.03145
 57 H    -0.00008   -0.01321    0.00066
 58 H    -0.00487   -0.01999    0.00006
 59 H     0.00294    0.00017    0.00033
 60 H     0.00245   -0.00020   -0.00098
 61 H     0.00376    0.00363   -0.00639
 62 H    -0.00156    0.00297   -0.00130
 63 H    -0.01126   -0.00738   -0.02299
 64 H    -0.01362   -0.00998   -0.00671
 65 O    -0.00239    0.00180    0.00471
 66 O     0.01553   -0.02369   -0.03605
 67 O     0.00069    0.00011    0.00134
 68 O    -0.00398    0.00729   -0.00273
 69 O    -0.00679   -0.01439   -0.00467
 70 O     0.00148    0.00315    0.00306
 71 O     0.02383   -0.00440   -0.00265
 72 O    -0.02258   -0.01187   -0.00356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160561    1.482040   14.193108    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445892    3.706614   14.181495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726440    1.472880   14.177129    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011214    3.702680   14.205735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302768    4.446126   16.278666    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.950226    2.225224   16.360245    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702971    4.448446   16.388811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386176    2.201400   16.290618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731145    5.907932   14.227341    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016758    8.150444   14.186814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299925    5.925499   14.196530    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577341    8.153125   14.183152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580822    6.678346   16.283666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280809    8.899933   16.285923    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013640    6.664604   16.286922    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270458    1.484280   14.209746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585885    3.698446   14.185495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.128233    4.451402   16.259722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539747    2.212346   16.268950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163179    5.930582   14.191315    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443097    8.154929   14.179619    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717801    8.872581   16.253877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431767    6.674240   16.281453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142413    8.889920   16.257187    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303572    1.224247   20.052540    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059157    2.064277   19.110545    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837781    2.109301   20.904026    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900405    4.334066   19.850472    ( 0.0000,  0.0000,  0.0000)
  52 H      3.543900    2.951183   17.250678    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629124    3.578958   20.091132    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822331    4.733446   19.055658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484911    1.318586   20.747314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217876    3.482637   20.126174    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438609    5.913976   20.828909    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723618    6.652326   20.967033    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799727    8.689833   20.046819    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003714    8.753387   19.027258    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600267    7.833459   20.454020    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975940    8.461159   18.978656    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692936    5.614556   20.386113    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612652    7.197597   20.588446    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480626    2.103517   20.002748    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864429    4.275582   19.588597    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101253    8.682906   19.933898    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856131    2.198993   21.041852    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027162    6.791276   21.079435    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820205    8.704197   19.995728    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083591    4.481739   19.974793    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150288    6.393940   20.833893    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:28  -6.30   +inf  -266.400830    2             
iter:   2  17:08:33  -7.47  -4.62  -266.400827    2             
iter:   3  17:09:39  -7.86  -4.81  -266.400817    2             

Converged after 3 iterations.

Dipole moment: (32.700673, 30.126625, -1.039256) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.803371
Potential:     +455.886466
External:        +0.000000
XC:            -125.120614
Entropy (-ST):   -0.538731
Local:          +10.906067
--------------------------
Free energy:   -266.670183
Extrapolated:  -266.400817

Fermi level: -3.17980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45740    0.23534
  0   295     -3.34794    0.21077
  0   296     -3.30356    0.19379
  0   297     -3.20580    0.14116

  1   294     -3.57553    0.24531
  1   295     -3.47024    0.23702
  1   296     -3.40753    0.22675
  1   297     -3.29156    0.18839



Forces in eV/Ang:
  0 Cu    0.00354    0.00351    0.04695
  1 Cu    0.00222   -0.00521    0.05248
  2 Cu    0.00002   -0.00145    0.03610
  3 Cu   -0.00147   -0.00358    0.04824
  4 Cu    0.01882    0.01003   -0.03825
  5 Cu   -0.02891   -0.00734   -0.10479
  6 Cu   -0.00769   -0.00584   -0.02140
  7 Cu    0.01901   -0.01477   -0.07860
  8 Cu   -0.00471    0.00351    0.00528
  9 Cu   -0.00825   -0.00089    0.01568
 10 Cu   -0.00963    0.00088   -0.00013
 11 Cu   -0.00473    0.00024   -0.00467
 12 Cu   -0.01262    0.00485    0.00640
 13 Cu    0.04540   -0.02414   -0.00816
 14 Cu    0.00585   -0.00295    0.01162
 15 Cu    0.01916    0.00742    0.03581
 16 Cu   -0.00058    0.01093    0.03978
 17 Cu   -0.00203   -0.00006    0.05182
 18 Cu    0.00084    0.00623    0.05084
 19 Cu    0.01242   -0.00070    0.03869
 20 Cu   -0.01201   -0.02023   -0.04710
 21 Cu   -0.02027    0.00847   -0.01067
 22 Cu   -0.00547    0.01391   -0.01258
 23 Cu   -0.00645   -0.00056    0.00183
 24 Cu   -0.00907    0.00506    0.00577
 25 Cu   -0.00712    0.00190    0.00151
 26 Cu   -0.00668    0.00235   -0.00037
 27 Cu   -0.01450    0.00532    0.00304
 28 Cu   -0.00970    0.00394   -0.00215
 29 Cu   -0.01500    0.00954    0.00304
 30 Cu   -0.00151   -0.00471    0.03582
 31 Cu    0.00135   -0.00122    0.02849
 32 Cu   -0.02061    0.02032    0.03812
 33 Cu   -0.01665   -0.00922   -0.07944
 34 Cu   -0.01155    0.00215    0.00452
 35 Cu   -0.01829    0.00003   -0.00248
 36 Cu   -0.01903    0.00635   -0.00121
 37 Cu    0.00365    0.00508    0.00147
 38 Cu    0.00103    0.00983    0.04428
 39 Cu   -0.00930   -0.00246    0.03970
 40 Cu   -0.00599   -0.00664   -0.04735
 41 Cu    0.00266   -0.05426    0.01097
 42 Cu    0.02416    0.03294   -0.04786
 43 Cu   -0.00952    0.00529   -0.00678
 44 Cu   -0.00940    0.00136    0.00110
 45 Cu   -0.01454   -0.00124    0.00238
 46 Cu   -0.01192   -0.00910    0.00331
 47 Cu   -0.01588    0.00474    0.00470
 48 H    -0.00571    0.00490    0.00242
 49 H     0.00654    0.00839   -0.00308
 50 H    -0.00131    0.00957   -0.00122
 51 H     0.01268   -0.02880   -0.04811
 52 H     0.24917   -0.07246   -0.02932
 53 H     0.02038   -0.00041   -0.00431
 54 H     0.01891    0.00329   -0.00056
 55 H     0.00145    0.00488    0.00457
 56 H     0.01188   -0.02739   -0.03245
 57 H    -0.00040   -0.01305    0.00077
 58 H    -0.00484   -0.02019   -0.00002
 59 H     0.00279    0.00026    0.00046
 60 H     0.00241   -0.00018    0.00080
 61 H     0.00388    0.00396   -0.00659
 62 H    -0.00150    0.00336    0.00009
 63 H    -0.01122   -0.00692   -0.02335
 64 H    -0.01420   -0.00964   -0.00702
 65 O    -0.00356    0.00179    0.00484
 66 O     0.01439   -0.02635   -0.04177
 67 O    -0.00016   -0.00168    0.00139
 68 O    -0.00399    0.00892   -0.00371
 69 O    -0.00803   -0.01636   -0.00392
 70 O     0.00196    0.00328    0.00181
 71 O     0.02458   -0.00476   -0.00310
 72 O    -0.02336   -0.01158   -0.00449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160503    1.482060   14.193156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445797    3.706583   14.181673    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726307    1.472869   14.177102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011144    3.702673   14.205687    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302621    4.446161   16.278711    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.950732    2.224873   16.360076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702968    4.448396   16.388967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386313    2.201462   16.290977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731070    5.907899   14.227370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016651    8.150471   14.186872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299844    5.925502   14.196544    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577264    8.153127   14.183140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580656    6.678372   16.283689    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280693    8.899930   16.285880    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013463    6.664665   16.286950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270316    1.484286   14.209785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585692    3.698429   14.185461    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.128029    4.451430   16.259707    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539767    2.212375   16.268943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163074    5.930622   14.191241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442985    8.154932   14.179634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717607    8.872513   16.253873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431623    6.674104   16.281488    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142224    8.889936   16.257217    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303513    1.224297   20.052544    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059117    2.064330   19.110541    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837746    2.109428   20.904057    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900445    4.333943   19.850154    ( 0.0000,  0.0000,  0.0000)
  52 H      3.546208    2.950087   17.250108    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629222    3.578977   20.091107    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822393    4.733489   19.055642    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484896    1.318699   20.747360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217909    3.482518   20.125934    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438615    5.913914   20.828912    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723597    6.652228   20.967047    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799749    8.689853   20.046811    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003748    8.753389   19.027247    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600308    7.833502   20.453963    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975930    8.461191   18.978625    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692844    5.614557   20.385963    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612573    7.197582   20.588415    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480570    2.103522   20.002811    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864490    4.275523   19.588366    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101268    8.682924   19.933899    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856061    2.199129   21.041821    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027128    6.791210   21.079404    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820220    8.704253   19.995764    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083687    4.481732   19.974786    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150150    6.393915   20.833858    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:22  -5.60   +inf  -266.402749    2             
iter:   2  17:15:27  -5.51  -3.76  -266.402223    2             
iter:   3  17:16:33  -6.44  -3.85  -266.401660    2             
iter:   4  17:17:38  -7.06  -4.88  -266.401631    2             
iter:   5  17:18:44  -7.64  -5.01  -266.401627    2             

Converged after 5 iterations.

Dipole moment: (32.713100, 30.128832, -1.039687) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.749171
Potential:     +455.835522
External:        +0.000000
XC:            -125.125097
Entropy (-ST):   -0.538710
Local:          +10.906475
--------------------------
Free energy:   -266.670982
Extrapolated:  -266.401627

Fermi level: -3.17989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45747    0.23534
  0   295     -3.34806    0.21078
  0   296     -3.30363    0.19378
  0   297     -3.20591    0.14117

  1   294     -3.57565    0.24531
  1   295     -3.47034    0.23702
  1   296     -3.40766    0.22675
  1   297     -3.29175    0.18843



Forces in eV/Ang:
  0 Cu    0.00361    0.00344    0.04769
  1 Cu    0.00225   -0.00527    0.05305
  2 Cu    0.00000   -0.00141    0.03676
  3 Cu   -0.00150   -0.00347    0.04918
  4 Cu    0.01769    0.01044   -0.03727
  5 Cu   -0.02913   -0.00696   -0.10417
  6 Cu   -0.00751   -0.00628   -0.02156
  7 Cu    0.01914   -0.01519   -0.07843
  8 Cu   -0.00337    0.00440    0.00598
  9 Cu   -0.00852   -0.00137    0.01705
 10 Cu   -0.01180    0.00147   -0.00061
 11 Cu   -0.00634    0.00146   -0.00529
 12 Cu   -0.01072    0.00678    0.00527
 13 Cu    0.04541   -0.02447   -0.01183
 14 Cu    0.00022   -0.00292    0.01201
 15 Cu    0.01579    0.01092    0.03671
 16 Cu   -0.00057    0.01089    0.04026
 17 Cu   -0.00207   -0.00005    0.05237
 18 Cu    0.00078    0.00624    0.05170
 19 Cu    0.01241   -0.00063    0.03959
 20 Cu   -0.01258   -0.01993   -0.04667
 21 Cu   -0.02089    0.00886   -0.01023
 22 Cu   -0.00528    0.01374   -0.01240
 23 Cu   -0.00675   -0.00131    0.00164
 24 Cu   -0.00950    0.00411    0.00437
 25 Cu   -0.00758    0.00197    0.00178
 26 Cu   -0.00620    0.00244   -0.00058
 27 Cu   -0.01390    0.00501    0.00370
 28 Cu   -0.00809    0.00203   -0.00194
 29 Cu   -0.01495    0.00873    0.00311
 30 Cu   -0.00155   -0.00471    0.03669
 31 Cu    0.00135   -0.00122    0.02925
 32 Cu   -0.02075    0.02052    0.03858
 33 Cu   -0.01599   -0.00906   -0.07818
 34 Cu   -0.01026    0.00192    0.00294
 35 Cu   -0.01619    0.00024   -0.00217
 36 Cu   -0.01495    0.00370    0.00099
 37 Cu    0.00894    0.00580    0.00197
 38 Cu    0.00109    0.00980    0.04505
 39 Cu   -0.00923   -0.00250    0.04023
 40 Cu   -0.00594   -0.00648   -0.04732
 41 Cu    0.00298   -0.05441    0.01152
 42 Cu    0.02443    0.03210   -0.04681
 43 Cu   -0.00895    0.00415   -0.00608
 44 Cu   -0.00947    0.00179    0.00171
 45 Cu   -0.01710   -0.00251    0.00210
 46 Cu   -0.01241   -0.00982    0.00447
 47 Cu   -0.01422    0.00545    0.00566
 48 H    -0.00510    0.00392    0.00265
 49 H     0.00776    0.00848   -0.00076
 50 H    -0.00233    0.00966   -0.00093
 51 H     0.01252   -0.02853   -0.04770
 52 H     0.24427   -0.07093   -0.02850
 53 H     0.01998   -0.00109   -0.00420
 54 H     0.01931    0.00290    0.00055
 55 H     0.00098    0.00390    0.00439
 56 H     0.01145   -0.02620   -0.03253
 57 H    -0.00056   -0.01268    0.00093
 58 H    -0.00486   -0.02004   -0.00009
 59 H     0.00274    0.00027    0.00058
 60 H     0.00191   -0.00035    0.00333
 61 H     0.00367    0.00377   -0.00634
 62 H    -0.00123    0.00367    0.00132
 63 H    -0.01110   -0.00666   -0.02285
 64 H    -0.01477   -0.00877   -0.00712
 65 O    -0.00494    0.00307    0.00108
 66 O     0.01443   -0.02551   -0.03856
 67 O    -0.00045   -0.00182   -0.00121
 68 O    -0.00171    0.00937   -0.00243
 69 O    -0.00740   -0.01585   -0.00420
 70 O     0.00249    0.00336   -0.00150
 71 O     0.02402   -0.00354   -0.00534
 72 O    -0.02205   -0.01364   -0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160435    1.482087   14.193217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445679    3.706546   14.181893    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726141    1.472855   14.177067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011056    3.702667   14.205625    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302444    4.446206   16.278766    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.951347    2.224446   16.359864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702959    4.448333   16.389163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386477    2.201541   16.291421    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730977    5.907856   14.227403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016518    8.150504   14.186939    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299743    5.925505   14.196561    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577170    8.153131   14.183125    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580452    6.678402   16.283723    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280555    8.899920   16.285832    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013246    6.664737   16.286987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.270146    1.484291   14.209827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585458    3.698408   14.185421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.127784    4.451460   16.259695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539806    2.212412   16.268940    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162946    5.930669   14.191152    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442849    8.154935   14.179652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717365    8.872427   16.253872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431445    6.673936   16.281536    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141995    8.889958   16.257260    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303441    1.224354   20.052550    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059073    2.064396   19.110550    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837696    2.109586   20.904097    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900495    4.333789   19.849757    ( 0.0000,  0.0000,  0.0000)
  52 H      3.549068    2.948729   17.249405    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629344    3.578997   20.091075    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822475    4.733541   19.055631    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484875    1.318834   20.747416    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217951    3.482374   20.125631    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438621    5.913839   20.828916    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723571    6.652106   20.967064    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799774    8.689878   20.046802    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003788    8.753390   19.027250    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600360    7.833556   20.453893    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975919    8.461234   18.978597    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692729    5.614560   20.385777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612471    7.197567   20.588374    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480494    2.103532   20.002875    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864561    4.275442   19.588071    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101282    8.682940   19.933890    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855980    2.199303   21.041785    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027083    6.791125   21.079365    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820241    8.704322   19.995791    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083807    4.481727   19.974767    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149980    6.393879   20.833815    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:17  -5.82   +inf  -266.403045    2             
iter:   2  17:22:23  -5.91  -3.95  -266.402830    2             
iter:   3  17:23:28  -6.86  -4.04  -266.402627    2             
iter:   4  17:24:34  -7.43  -4.78  -266.402625    2             

Converged after 4 iterations.

Dipole moment: (32.726887, 30.132070, -1.039879) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.776903
Potential:     +455.858551
External:        +0.000000
XC:            -125.122052
Entropy (-ST):   -0.538682
Local:          +10.907119
--------------------------
Free energy:   -266.671965
Extrapolated:  -266.402625

Fermi level: -3.17964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45719    0.23533
  0   295     -3.34784    0.21079
  0   296     -3.30337    0.19378
  0   297     -3.20566    0.14117

  1   294     -3.57540    0.24531
  1   295     -3.47008    0.23702
  1   296     -3.40746    0.22676
  1   297     -3.29162    0.18849



Forces in eV/Ang:
  0 Cu    0.00343    0.00346    0.04871
  1 Cu    0.00214   -0.00513    0.05405
  2 Cu    0.00017   -0.00142    0.03789
  3 Cu   -0.00147   -0.00342    0.05025
  4 Cu    0.01767    0.01050   -0.03642
  5 Cu   -0.02936   -0.00720   -0.10328
  6 Cu   -0.00771   -0.00596   -0.02071
  7 Cu    0.01875   -0.01491   -0.07749
  8 Cu   -0.00317    0.00412    0.00611
  9 Cu   -0.00843   -0.00048    0.01586
 10 Cu   -0.01098    0.00144    0.00033
 11 Cu   -0.00590    0.00153   -0.00440
 12 Cu   -0.01149    0.00577    0.00575
 13 Cu    0.04036   -0.02067   -0.00949
 14 Cu    0.00561   -0.00357    0.01148
 15 Cu    0.01851    0.00681    0.03354
 16 Cu   -0.00058    0.01090    0.04157
 17 Cu   -0.00191   -0.00017    0.05361
 18 Cu    0.00072    0.00628    0.05275
 19 Cu    0.01230   -0.00081    0.04048
 20 Cu   -0.01233   -0.02035   -0.04559
 21 Cu   -0.02069    0.00861   -0.00936
 22 Cu   -0.00544    0.01382   -0.01133
 23 Cu   -0.00694   -0.00086    0.00213
 24 Cu   -0.00929    0.00395    0.00477
 25 Cu   -0.00695    0.00181    0.00207
 26 Cu   -0.00568    0.00197   -0.00016
 27 Cu   -0.01329    0.00441    0.00271
 28 Cu   -0.00774    0.00167   -0.00220
 29 Cu   -0.01452    0.00793    0.00299
 30 Cu   -0.00155   -0.00470    0.03757
 31 Cu    0.00144   -0.00105    0.03037
 32 Cu   -0.02047    0.02055    0.03959
 33 Cu   -0.01606   -0.00882   -0.07697
 34 Cu   -0.00904    0.00173    0.00264
 35 Cu   -0.01586    0.00093   -0.00180
 36 Cu   -0.01664    0.00601   -0.00159
 37 Cu    0.00830    0.00554    0.00109
 38 Cu    0.00117    0.00988    0.04610
 39 Cu   -0.00925   -0.00258    0.04140
 40 Cu   -0.00594   -0.00670   -0.04628
 41 Cu    0.00241   -0.05454    0.01250
 42 Cu    0.02415    0.03223   -0.04564
 43 Cu   -0.00882    0.00407   -0.00519
 44 Cu   -0.00933    0.00086    0.00178
 45 Cu   -0.01566   -0.00112    0.00256
 46 Cu   -0.01200   -0.00902    0.00315
 47 Cu   -0.01330    0.00477    0.00473
 48 H    -0.00488    0.00315    0.00286
 49 H     0.00804    0.00869    0.00049
 50 H    -0.00315    0.01019   -0.00096
 51 H     0.01189   -0.02872   -0.04839
 52 H     0.24441   -0.07162   -0.02850
 53 H     0.01979   -0.00158   -0.00415
 54 H     0.01954    0.00285    0.00119
 55 H     0.00054    0.00364    0.00406
 56 H     0.01163   -0.02613   -0.03359
 57 H    -0.00083   -0.01263    0.00100
 58 H    -0.00497   -0.02017   -0.00026
 59 H     0.00262    0.00038    0.00056
 60 H     0.00196   -0.00025    0.00415
 61 H     0.00372    0.00407   -0.00657
 62 H    -0.00119    0.00384    0.00193
 63 H    -0.01097   -0.00614   -0.02301
 64 H    -0.01539   -0.00829   -0.00747
 65 O    -0.00639    0.00376   -0.00070
 66 O     0.01339   -0.02848   -0.04365
 67 O    -0.00127   -0.00330   -0.00151
 68 O    -0.00096    0.01100   -0.00297
 69 O    -0.00828   -0.01759   -0.00339
 70 O     0.00303    0.00356   -0.00366
 71 O     0.02498   -0.00345   -0.00673
 72 O    -0.02239   -0.01444   -0.00436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160356    1.482121   14.193293    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445538    3.706507   14.182149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725946    1.472839   14.177028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010951    3.702662   14.205554    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302236    4.446258   16.278835    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.952049    2.223961   16.359619    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702964    4.448254   16.389396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386678    2.201620   16.291935    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730865    5.907808   14.227445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016362    8.150541   14.187016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299624    5.925508   14.196583    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577061    8.153134   14.183107    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580215    6.678435   16.283762    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280397    8.899904   16.285777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012992    6.664819   16.287033    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.269955    1.484295   14.209872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585187    3.698386   14.185377    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.127493    4.451500   16.259676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539860    2.212455   16.268938    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162796    5.930720   14.191051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442688    8.154934   14.179673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717082    8.872330   16.253876    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431235    6.673740   16.281592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141731    8.889982   16.257311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303360    1.224414   20.052560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059028    2.064476   19.110577    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837628    2.109778   20.904145    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900549    4.333606   19.849282    ( 0.0000,  0.0000,  0.0000)
  52 H      3.552453    2.947116   17.248572    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629485    3.579015   20.091039    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822575    4.733601   19.055627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484845    1.318989   20.747479    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218000    3.482206   20.125266    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438626    5.913752   20.828922    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723540    6.651960   20.967083    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799804    8.689909   20.046792    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003833    8.753392   19.027270    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600420    7.833621   20.453809    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975907    8.461288   18.978574    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692594    5.614568   20.385557    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612344    7.197554   20.588325    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480392    2.103549   20.002934    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864637    4.275332   19.587697    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101294    8.682948   19.933869    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855892    2.199520   21.041742    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027027    6.791015   21.079324    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820270    8.704406   19.995801    ( 0.0000,  0.0000,  0.0000)
  71 O      1.083954    4.481724   19.974731    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149780    6.393828   20.833763    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:14  -5.68   +inf  -266.403940    3             
iter:   2  17:29:19  -6.44  -4.15  -266.403855    2             
iter:   3  17:30:24  -7.08  -4.32  -266.403779    2             
iter:   4  17:31:30  -7.17  -4.66  -266.403776    2             
iter:   5  17:32:35  -7.36  -4.98  -266.403771    2             
iter:   6  17:33:41  -8.25  -5.10  -266.403769    2             

Converged after 6 iterations.

Dipole moment: (32.743794, 30.135668, -1.039724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.803632
Potential:     +455.881459
External:        +0.000000
XC:            -125.119554
Entropy (-ST):   -0.538675
Local:          +10.907296
--------------------------
Free energy:   -266.673106
Extrapolated:  -266.403769

Fermi level: -3.17998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45768    0.23535
  0   295     -3.34824    0.21081
  0   296     -3.30363    0.19374
  0   297     -3.20603    0.14119

  1   294     -3.57578    0.24531
  1   295     -3.47049    0.23702
  1   296     -3.40788    0.22678
  1   297     -3.29204    0.18852



Forces in eV/Ang:
  0 Cu    0.00358    0.00352    0.04728
  1 Cu    0.00228   -0.00539    0.05253
  2 Cu    0.00007   -0.00133    0.03640
  3 Cu   -0.00143   -0.00358    0.04897
  4 Cu    0.01660    0.01063   -0.03644
  5 Cu   -0.02958   -0.00689   -0.10386
  6 Cu   -0.00758   -0.00705   -0.02216
  7 Cu    0.01924   -0.01538   -0.07828
  8 Cu   -0.00235    0.00465    0.00694
  9 Cu   -0.00847   -0.00149    0.01800
 10 Cu   -0.01305    0.00166    0.00014
 11 Cu   -0.00783    0.00237   -0.00466
 12 Cu   -0.00994    0.00794    0.00408
 13 Cu    0.04679   -0.02470   -0.01675
 14 Cu   -0.00240   -0.00396    0.01205
 15 Cu    0.01528    0.01303    0.03586
 16 Cu   -0.00059    0.01071    0.03978
 17 Cu   -0.00205    0.00005    0.05195
 18 Cu    0.00085    0.00613    0.05130
 19 Cu    0.01237   -0.00049    0.03929
 20 Cu   -0.01311   -0.01956   -0.04610
 21 Cu   -0.02120    0.00917   -0.01012
 22 Cu   -0.00554    0.01370   -0.01243
 23 Cu   -0.00720   -0.00137    0.00243
 24 Cu   -0.00995    0.00314    0.00358
 25 Cu   -0.00817    0.00243    0.00272
 26 Cu   -0.00593    0.00260   -0.00023
 27 Cu   -0.01356    0.00466    0.00285
 28 Cu   -0.00697   -0.00010   -0.00210
 29 Cu   -0.01496    0.00762    0.00262
 30 Cu   -0.00160   -0.00457    0.03623
 31 Cu    0.00124   -0.00131    0.02888
 32 Cu   -0.02108    0.02080    0.03926
 33 Cu   -0.01557   -0.00904   -0.07673
 34 Cu   -0.00847    0.00118    0.00116
 35 Cu   -0.01434    0.00078   -0.00161
 36 Cu   -0.01176    0.00254    0.00135
 37 Cu    0.01261    0.00599    0.00165
 38 Cu    0.00106    0.00973    0.04457
 39 Cu   -0.00921   -0.00228    0.03962
 40 Cu   -0.00600   -0.00604   -0.04756
 41 Cu    0.00296   -0.05426    0.01220
 42 Cu    0.02447    0.03126   -0.04562
 43 Cu   -0.00867    0.00336   -0.00428
 44 Cu   -0.00957    0.00165    0.00299
 45 Cu   -0.01842   -0.00343    0.00109
 46 Cu   -0.01261   -0.00949    0.00355
 47 Cu   -0.01217    0.00532    0.00478
 48 H    -0.00452    0.00268    0.00298
 49 H     0.00845    0.00850    0.00076
 50 H    -0.00356    0.00966   -0.00077
 51 H     0.01181   -0.02771   -0.04606
 52 H     0.23241   -0.06694   -0.02608
 53 H     0.01898   -0.00184   -0.00407
 54 H     0.01914    0.00252    0.00113
 55 H     0.00084    0.00341    0.00417
 56 H     0.01103   -0.02378   -0.03247
 57 H    -0.00080   -0.01257    0.00101
 58 H    -0.00528   -0.01973   -0.00052
 59 H     0.00280    0.00028    0.00064
 60 H     0.00188   -0.00033    0.00391
 61 H     0.00309    0.00341   -0.00600
 62 H    -0.00109    0.00357    0.00161
 63 H    -0.01078   -0.00667   -0.02198
 64 H    -0.01524   -0.00775   -0.00729
 65 O    -0.00587    0.00567   -0.00263
 66 O     0.01667   -0.02407   -0.03094
 67 O     0.00005   -0.00101   -0.00290
 68 O     0.00116    0.00914   -0.00148
 69 O    -0.00607   -0.01400   -0.00487
 70 O     0.00250    0.00270   -0.00363
 71 O     0.02261   -0.00184   -0.00669
 72 O    -0.01959   -0.01689   -0.00266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160272    1.482163   14.193385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445376    3.706461   14.182450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725715    1.472823   14.176985    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010823    3.702662   14.205474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302004    4.446326   16.278910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.952864    2.223403   16.359315    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702950    4.448158   16.389666    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.386903    2.201727   16.292530    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730735    5.907751   14.227494    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016180    8.150580   14.187100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299484    5.925516   14.196613    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576936    8.153140   14.183089    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579944    6.678474   16.283807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280223    8.899875   16.285716    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012701    6.664909   16.287086    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.269744    1.484297   14.209914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584885    3.698364   14.185328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.127177    4.451538   16.259663    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.539948    2.212508   16.268938    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162626    5.930774   14.190943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442503    8.154934   14.179703    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716749    8.872214   16.253879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430991    6.673516   16.281656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141438    8.890014   16.257371    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303270    1.224475   20.052574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058988    2.064571   19.110620    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837544    2.110000   20.904199    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900614    4.333390   19.848731    ( 0.0000,  0.0000,  0.0000)
  52 H      3.556327    2.945285   17.247635    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629650    3.579030   20.090997    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822698    4.733666   19.055629    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484809    1.319161   20.747551    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218059    3.482016   20.124838    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438629    5.913650   20.828931    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723501    6.651788   20.967103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799839    8.689943   20.046782    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003883    8.753394   19.027305    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600487    7.833695   20.453714    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975895    8.461351   18.978556    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692438    5.614574   20.385301    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612191    7.197542   20.588264    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480270    2.103582   20.002979    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864738    4.275201   19.587289    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101307    8.682957   19.933831    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855807    2.199770   21.041699    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026965    6.790890   21.079273    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820304    8.704499   19.995795    ( 0.0000,  0.0000,  0.0000)
  71 O      1.084125    4.481727   19.974677    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149555    6.393747   20.833708    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:25  -5.43   +inf  -266.405639    2             
iter:   2  17:36:30  -6.01  -3.96  -266.405306    2             
iter:   3  17:37:36  -6.75  -4.08  -266.405136    2             
iter:   4  17:38:41  -6.34  -4.49  -266.405077    2             
iter:   5  17:39:47  -7.30  -4.84  -266.405061    2             
iter:   6  17:40:52  -7.69  -4.88  -266.405062    2             

Converged after 6 iterations.

Dipole moment: (32.760323, 30.140394, -1.039572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.807319
Potential:     +455.883982
External:        +0.000000
XC:            -125.120133
Entropy (-ST):   -0.538654
Local:          +10.907734
--------------------------
Free energy:   -266.674390
Extrapolated:  -266.405062

Fermi level: -3.17985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45757    0.23536
  0   295     -3.34819    0.21084
  0   296     -3.30349    0.19373
  0   297     -3.20591    0.14119

  1   294     -3.57569    0.24532
  1   295     -3.47039    0.23703
  1   296     -3.40782    0.22679
  1   297     -3.29203    0.18858



Forces in eV/Ang:
  0 Cu    0.00409    0.00332    0.04728
  1 Cu    0.00279   -0.00528    0.05259
  2 Cu   -0.00036   -0.00155    0.03614
  3 Cu   -0.00137   -0.00343    0.04879
  4 Cu    0.01697    0.01072   -0.03582
  5 Cu   -0.02958   -0.00691   -0.10356
  6 Cu   -0.00792   -0.00737   -0.02203
  7 Cu    0.01989   -0.01551   -0.07753
  8 Cu   -0.00260    0.00479    0.00746
  9 Cu   -0.00809   -0.00166    0.01757
 10 Cu   -0.01138    0.00145    0.00021
 11 Cu   -0.00728    0.00203   -0.00503
 12 Cu   -0.00897    0.00778    0.00291
 13 Cu    0.04409   -0.02318   -0.01799
 14 Cu   -0.00192   -0.00488    0.01112
 15 Cu    0.01527    0.01225    0.03388
 16 Cu   -0.00058    0.01084    0.03979
 17 Cu   -0.00247   -0.00010    0.05186
 18 Cu    0.00128    0.00627    0.05112
 19 Cu    0.01280   -0.00054    0.03925
 20 Cu   -0.01363   -0.01924   -0.04564
 21 Cu   -0.02075    0.00941   -0.00998
 22 Cu   -0.00654    0.01373   -0.01259
 23 Cu   -0.00602   -0.00113    0.00234
 24 Cu   -0.00882    0.00356    0.00315
 25 Cu   -0.00867    0.00299    0.00250
 26 Cu   -0.00728    0.00316   -0.00031
 27 Cu   -0.01403    0.00505    0.00215
 28 Cu   -0.00630   -0.00074   -0.00318
 29 Cu   -0.01382    0.00813    0.00154
 30 Cu   -0.00168   -0.00456    0.03655
 31 Cu    0.00067   -0.00117    0.02886
 32 Cu   -0.02207    0.02086    0.03980
 33 Cu   -0.01609   -0.00907   -0.07622
 34 Cu   -0.00764    0.00033    0.00025
 35 Cu   -0.01455    0.00037   -0.00137
 36 Cu   -0.01117    0.00162    0.00089
 37 Cu    0.01383    0.00531    0.00073
 38 Cu    0.00065    0.00983    0.04429
 39 Cu   -0.00919   -0.00244    0.03941
 40 Cu   -0.00684   -0.00588   -0.04778
 41 Cu    0.00389   -0.05421    0.01267
 42 Cu    0.02473    0.03085   -0.04538
 43 Cu   -0.00915    0.00298   -0.00396
 44 Cu   -0.00876    0.00192    0.00278
 45 Cu   -0.01683   -0.00314    0.00012
 46 Cu   -0.01216   -0.00905    0.00298
 47 Cu   -0.01195    0.00575    0.00416
 48 H    -0.00483    0.00291    0.00310
 49 H     0.00771    0.00848   -0.00069
 50 H    -0.00307    0.00988   -0.00081
 51 H     0.01156   -0.02763   -0.04610
 52 H     0.22914   -0.06634   -0.02522
 53 H     0.01891   -0.00178   -0.00416
 54 H     0.01885    0.00275    0.00010
 55 H     0.00095    0.00409    0.00436
 56 H     0.01112   -0.02339   -0.03275
 57 H    -0.00099   -0.01258    0.00109
 58 H    -0.00525   -0.01974   -0.00067
 59 H     0.00317    0.00032    0.00063
 60 H     0.00230   -0.00017    0.00218
 61 H     0.00281    0.00322   -0.00592
 62 H    -0.00134    0.00319    0.00024
 63 H    -0.01082   -0.00678   -0.02196
 64 H    -0.01489   -0.00846   -0.00708
 65 O    -0.00422    0.00547   -0.00128
 66 O     0.01538   -0.02466   -0.03253
 67 O    -0.00024   -0.00116   -0.00153
 68 O     0.00041    0.00883   -0.00099
 69 O    -0.00614   -0.01385   -0.00431
 70 O     0.00172    0.00237   -0.00145
 71 O     0.02329   -0.00278   -0.00602
 72 O    -0.01981   -0.01634   -0.00262

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160169    1.482222   14.193512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445172    3.706401   14.182836    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725423    1.472805   14.176934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010654    3.702667   14.205369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301722    4.446422   16.278994    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.953893    2.222704   16.358900    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702918    4.448028   16.390005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.387185    2.201877   16.293280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730573    5.907680   14.227559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015952    8.150628   14.187198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299299    5.925531   14.196654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576772    8.153154   14.183065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579598    6.678526   16.283861    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280014    8.899826   16.285636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012337    6.665024   16.287148    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.269492    1.484292   14.209952    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584509    3.698337   14.185272    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.126800    4.451572   16.259653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.540092    2.212575   16.268938    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162408    5.930837   14.190815    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442273    8.154937   14.179745    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716326    8.872065   16.253877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430683    6.673235   16.281736    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141078    8.890060   16.257447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303157    1.224547   20.052596    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058945    2.064694   19.110677    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837432    2.110282   20.904266    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900698    4.333107   19.848023    ( 0.0000,  0.0000,  0.0000)
  52 H      3.561213    2.942993   17.246471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629861    3.579044   20.090943    ( 0.0000,  0.0000,  0.0000)
  54 H      0.822862    4.733748   19.055633    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484765    1.319376   20.747642    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218138    3.481777   20.124284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438630    5.913516   20.828943    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723448    6.651562   20.967124    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799886    8.689987   20.046770    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003947    8.753396   19.027352    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600568    7.833786   20.453594    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975879    8.461431   18.978533    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692238    5.614577   20.384975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611990    7.197523   20.588184    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480117    2.103637   20.003020    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864874    4.275025   19.586784    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101322    8.682969   19.933777    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855712    2.200084   21.041652    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026888    6.790734   21.079207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820344    8.704612   19.995782    ( 0.0000,  0.0000,  0.0000)
  71 O      1.084349    4.481733   19.974600    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149273    6.393625   20.833643    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:36  -5.35   +inf  -266.407235    2             
iter:   2  17:43:42  -5.88  -3.89  -266.406937    2             
iter:   3  17:44:47  -6.67  -4.01  -266.406717    2             
iter:   4  17:45:52  -6.37  -4.42  -266.406673    2             
iter:   5  17:46:58  -7.27  -4.68  -266.406652    2             
iter:   6  17:48:03  -8.01  -4.77  -266.406650    2             

Converged after 6 iterations.

Dipole moment: (32.782968, 30.146534, -1.039183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.787257
Potential:     +455.864934
External:        +0.000000
XC:            -125.123535
Entropy (-ST):   -0.538634
Local:          +10.908525
--------------------------
Free energy:   -266.675967
Extrapolated:  -266.406650

Fermi level: -3.17967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45745    0.23537
  0   295     -3.34809    0.21086
  0   296     -3.30323    0.19370
  0   297     -3.20573    0.14119

  1   294     -3.57555    0.24532
  1   295     -3.47026    0.23703
  1   296     -3.40773    0.22681
  1   297     -3.29199    0.18864



Forces in eV/Ang:
  0 Cu    0.00343    0.00326    0.04685
  1 Cu    0.00231   -0.00502    0.05210
  2 Cu    0.00013   -0.00158    0.03576
  3 Cu   -0.00151   -0.00318    0.04866
  4 Cu    0.01540    0.01147   -0.03581
  5 Cu   -0.03021   -0.00691   -0.10385
  6 Cu   -0.00779   -0.00687   -0.02294
  7 Cu    0.01895   -0.01539   -0.07834
  8 Cu   -0.00099    0.00544    0.00730
  9 Cu   -0.00858   -0.00020    0.01631
 10 Cu   -0.01243    0.00197   -0.00021
 11 Cu   -0.00804    0.00335   -0.00522
 12 Cu   -0.00780    0.00793    0.00244
 13 Cu    0.03662   -0.01778   -0.01696
 14 Cu    0.00006   -0.00520    0.01034
 15 Cu    0.01625    0.01007    0.03054
 16 Cu   -0.00043    0.01081    0.03958
 17 Cu   -0.00180   -0.00035    0.05166
 18 Cu    0.00066    0.00630    0.05096
 19 Cu    0.01227   -0.00083    0.03889
 20 Cu   -0.01354   -0.01983   -0.04597
 21 Cu   -0.02152    0.00939   -0.01027
 22 Cu   -0.00585    0.01368   -0.01271
 23 Cu   -0.00747   -0.00142    0.00228
 24 Cu   -0.00935    0.00235    0.00205
 25 Cu   -0.00773    0.00254    0.00229
 26 Cu   -0.00527    0.00203   -0.00072
 27 Cu   -0.01167    0.00344    0.00128
 28 Cu   -0.00431   -0.00251   -0.00404
 29 Cu   -0.01392    0.00606    0.00095
 30 Cu   -0.00152   -0.00457    0.03600
 31 Cu    0.00128   -0.00087    0.02850
 32 Cu   -0.02099    0.02114    0.03953
 33 Cu   -0.01522   -0.00837   -0.07552
 34 Cu   -0.00513    0.00046   -0.00153
 35 Cu   -0.01185    0.00177   -0.00123
 36 Cu   -0.01023    0.00322   -0.00107
 37 Cu    0.01709    0.00606   -0.00055
 38 Cu    0.00117    0.00988    0.04416
 39 Cu   -0.00932   -0.00275    0.03936
 40 Cu   -0.00614   -0.00643   -0.04806
 41 Cu    0.00263   -0.05485    0.01269
 42 Cu    0.02438    0.03044   -0.04458
 43 Cu   -0.00788    0.00187   -0.00298
 44 Cu   -0.00887    0.00040    0.00232
 45 Cu   -0.01732   -0.00287   -0.00002
 46 Cu   -0.01223   -0.00950    0.00199
 47 Cu   -0.00955    0.00500    0.00333
 48 H    -0.00552    0.00354    0.00316
 49 H     0.00635    0.00865   -0.00311
 50 H    -0.00181    0.01043   -0.00100
 51 H     0.01096   -0.02795   -0.04702
 52 H     0.22663   -0.06634   -0.02479
 53 H     0.01917   -0.00140   -0.00444
 54 H     0.01858    0.00332   -0.00174
 55 H     0.00112    0.00537    0.00465
 56 H     0.01164   -0.02398   -0.03330
 57 H    -0.00121   -0.01267    0.00114
 58 H    -0.00509   -0.01992   -0.00084
 59 H     0.00342    0.00043    0.00045
 60 H     0.00284    0.00006   -0.00027
 61 H     0.00272    0.00327   -0.00614
 62 H    -0.00159    0.00273   -0.00161
 63 H    -0.01104   -0.00706   -0.02243
 64 H    -0.01423   -0.01007   -0.00673
 65 O    -0.00259    0.00499    0.00073
 66 O     0.01301   -0.02729   -0.03856
 67 O    -0.00105   -0.00193    0.00074
 68 O    -0.00105    0.00885   -0.00114
 69 O    -0.00719   -0.01504   -0.00321
 70 O     0.00121    0.00235    0.00074
 71 O     0.02488   -0.00437   -0.00527
 72 O    -0.02093   -0.01466   -0.00335

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160055    1.482305   14.193681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444912    3.706334   14.183319    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725048    1.472787   14.176870    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010431    3.702686   14.205234    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301386    4.446551   16.279088    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.955139    2.221865   16.358354    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702873    4.447853   16.390425    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.387543    2.202064   16.294200    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730364    5.907590   14.227641    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015664    8.150680   14.187306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299065    5.925554   14.196707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576572    8.153170   14.183034    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579176    6.678583   16.283921    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.279774    8.899740   16.285526    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011882    6.665157   16.287217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.269204    1.484280   14.209975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584061    3.698313   14.185205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.126351    4.451613   16.259633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.540328    2.212664   16.268928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162141    5.930903   14.190669    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441984    8.154933   14.179800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715788    8.871876   16.253866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430293    6.672880   16.281829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.140649    8.890118   16.257536    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303011    1.224637   20.052628    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058891    2.064854   19.110737    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837295    2.110643   20.904348    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900802    4.332739   19.847115    ( 0.0000,  0.0000,  0.0000)
  52 H      3.567341    2.940127   17.245030    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630132    3.579058   20.090872    ( 0.0000,  0.0000,  0.0000)
  54 H      0.823075    4.733853   19.055626    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484710    1.319652   20.747760    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218245    3.481474   20.123570    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438627    5.913343   20.828960    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723378    6.651270   20.967147    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799950    8.690042   20.046755    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004031    8.753400   19.027398    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600666    7.833900   20.453443    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975856    8.461529   18.978493    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691983    5.614575   20.384556    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611733    7.197486   20.588083    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479937    2.103714   20.003071    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865036    4.274775   19.586117    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101335    8.682977   19.933719    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855595    2.200478   21.041600    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026787    6.790531   21.079129    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820389    8.704751   19.995774    ( 0.0000,  0.0000,  0.0000)
  71 O      1.084650    4.481731   19.974500    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148913    6.393463   20.833562    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:35  -5.10   +inf  -266.410292    2             
iter:   2  17:51:40  -5.36  -3.65  -266.409499    2             
iter:   3  17:52:45  -6.20  -3.77  -266.408704    2             
iter:   4  17:53:51  -6.11  -4.30  -266.408611    2             
iter:   5  17:54:56  -7.11  -4.67  -266.408585    2             
iter:   6  17:56:02  -7.22  -4.64  -266.408581    2             
iter:   7  17:57:07  -7.35  -4.85  -266.408589    2             
iter:   8  17:58:12  -8.12  -5.10  -266.408593    2             

Converged after 8 iterations.

Dipole moment: (32.807848, 30.155805, -1.040165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.828279
Potential:     +455.901362
External:        +0.000000
XC:            -125.120155
Entropy (-ST):   -0.538576
Local:          +10.907768
--------------------------
Free energy:   -266.677881
Extrapolated:  -266.408593

Fermi level: -3.17996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45778    0.23537
  0   295     -3.34845    0.21089
  0   296     -3.30339    0.19365
  0   297     -3.20600    0.14118

  1   294     -3.57590    0.24532
  1   295     -3.47063    0.23704
  1   296     -3.40811    0.22683
  1   297     -3.29253    0.18876



Forces in eV/Ang:
  0 Cu    0.00341    0.00325    0.04806
  1 Cu    0.00239   -0.00501    0.05320
  2 Cu    0.00031   -0.00166    0.03708
  3 Cu   -0.00126   -0.00324    0.05008
  4 Cu    0.01479    0.01178   -0.03477
  5 Cu   -0.03066   -0.00720   -0.10340
  6 Cu   -0.00789   -0.00717   -0.02282
  7 Cu    0.01893   -0.01553   -0.07768
  8 Cu   -0.00155    0.00479    0.00742
  9 Cu   -0.00798   -0.00016    0.01575
 10 Cu   -0.01093    0.00218    0.00184
 11 Cu   -0.00782    0.00219   -0.00315
 12 Cu   -0.00891    0.00641    0.00388
 13 Cu    0.04578   -0.02219   -0.01973
 14 Cu   -0.00020   -0.00748    0.01265
 15 Cu    0.01900    0.01186    0.03402
 16 Cu   -0.00058    0.01077    0.04094
 17 Cu   -0.00187   -0.00043    0.05315
 18 Cu    0.00091    0.00624    0.05223
 19 Cu    0.01230   -0.00089    0.03998
 20 Cu   -0.01379   -0.01993   -0.04496
 21 Cu   -0.02147    0.00966   -0.01000
 22 Cu   -0.00629    0.01376   -0.01212
 23 Cu   -0.00761   -0.00099    0.00232
 24 Cu   -0.00978    0.00243    0.00252
 25 Cu   -0.00799    0.00250    0.00291
 26 Cu   -0.00520    0.00213   -0.00004
 27 Cu   -0.01208    0.00409    0.00309
 28 Cu   -0.00562   -0.00128    0.00043
 29 Cu   -0.01335    0.00642    0.00422
 30 Cu   -0.00168   -0.00452    0.03705
 31 Cu    0.00097   -0.00082    0.02972
 32 Cu   -0.02113    0.02131    0.04067
 33 Cu   -0.01524   -0.00817   -0.07394
 34 Cu   -0.00529    0.00086   -0.00075
 35 Cu   -0.01277    0.00200   -0.00059
 36 Cu   -0.00972    0.00222    0.00248
 37 Cu    0.01348    0.00528    0.00311
 38 Cu    0.00107    0.00999    0.04544
 39 Cu   -0.00926   -0.00249    0.04075
 40 Cu   -0.00620   -0.00626   -0.04750
 41 Cu    0.00231   -0.05487    0.01367
 42 Cu    0.02423    0.03000   -0.04309
 43 Cu   -0.00861    0.00209   -0.00241
 44 Cu   -0.00945    0.00004    0.00305
 45 Cu   -0.01589   -0.00192    0.00308
 46 Cu   -0.01311   -0.00754    0.00358
 47 Cu   -0.00917    0.00412    0.00619
 48 H    -0.00610    0.00431    0.00317
 49 H     0.00503    0.00815   -0.00590
 50 H    -0.00026    0.00959   -0.00135
 51 H     0.01078   -0.02697   -0.04425
 52 H     0.21365   -0.06171   -0.02115
 53 H     0.01848   -0.00088   -0.00450
 54 H     0.01734    0.00332   -0.00313
 55 H     0.00197    0.00626    0.00488
 56 H     0.01176   -0.02304   -0.03123
 57 H    -0.00118   -0.01256    0.00112
 58 H    -0.00518   -0.01923   -0.00126
 59 H     0.00343    0.00041    0.00040
 60 H     0.00320    0.00033   -0.00261
 61 H     0.00197    0.00271   -0.00570
 62 H    -0.00177    0.00220   -0.00287
 63 H    -0.01092   -0.00817   -0.02163
 64 H    -0.01251   -0.01135   -0.00592
 65 O     0.00125    0.00451    0.00323
 66 O     0.01537   -0.02139   -0.02939
 67 O     0.00024    0.00092    0.00177
 68 O    -0.00294    0.00535   -0.00102
 69 O    -0.00607   -0.01161   -0.00461
 70 O     0.00096    0.00149    0.00383
 71 O     0.02211   -0.00501   -0.00210
 72 O    -0.01961   -0.01279   -0.00260

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159925    1.482414   14.193900    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444591    3.706259   14.183915    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724589    1.472774   14.176808    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010146    3.702713   14.205079    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300978    4.446713   16.279205    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.956714    2.220833   16.357637    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702816    4.447610   16.390955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.388017    2.202315   16.295351    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730096    5.907482   14.227744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015302    8.150739   14.187432    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298771    5.925587   14.196779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576330    8.153191   14.182999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578661    6.678655   16.284002    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.279487    8.899625   16.285416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011326    6.665316   16.287320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.268872    1.484264   14.209987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583519    3.698295   14.185132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.125824    4.451656   16.259629    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.540646    2.212777   16.268936    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161809    5.930977   14.190506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441624    8.154920   14.179875    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715127    8.871652   16.253872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429802    6.672456   16.281948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.140145    8.890189   16.257664    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302822    1.224754   20.052674    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058823    2.065056   19.110774    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837142    2.111090   20.904442    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900936    4.332262   19.845974    ( 0.0000,  0.0000,  0.0000)
  52 H      3.574865    2.936649   17.243312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630479    3.579075   20.090778    ( 0.0000,  0.0000,  0.0000)
  54 H      0.823348    4.733985   19.055598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484653    1.320003   20.747910    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218393    3.481087   20.122675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438618    5.913117   20.828983    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723286    6.650894   20.967167    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800035    8.690109   20.046738    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004142    8.753409   19.027425    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600779    7.834035   20.453256    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975824    8.461644   18.978424    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691660    5.614551   20.384025    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611418    7.197410   20.587959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479757    2.103816   20.003151    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865259    4.274465   19.585317    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101354    8.683003   19.933665    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855440    2.200936   21.041543    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026662    6.790290   21.079026    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820438    8.704911   19.995796    ( 0.0000,  0.0000,  0.0000)
  71 O      1.085035    4.481713   19.974395    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148461    6.393259   20.833465    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:56  -5.20   +inf  -266.411029    2             
iter:   2  18:01:02  -6.61  -4.09  -266.410930    2             
iter:   3  18:02:07  -6.60  -4.29  -266.410890    2             
iter:   4  18:03:13  -6.90  -4.33  -266.410895    2             
iter:   5  18:04:18  -6.94  -4.48  -266.410865    2             
iter:   6  18:05:24  -7.25  -4.75  -266.410863    2             
iter:   7  18:06:29  -7.28  -4.82  -266.410862    2             
iter:   8  18:07:34  -8.25  -5.03  -266.410857    2             

Converged after 8 iterations.

Dipole moment: (32.837275, 30.167358, -1.039775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.776024
Potential:     +455.852150
External:        +0.000000
XC:            -125.125296
Entropy (-ST):   -0.538551
Local:          +10.907588
--------------------------
Free energy:   -266.680132
Extrapolated:  -266.410857

Fermi level: -3.17989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45780    0.23538
  0   295     -3.34848    0.21092
  0   296     -3.30326    0.19362
  0   297     -3.20593    0.14119

  1   294     -3.57587    0.24532
  1   295     -3.47062    0.23705
  1   296     -3.40817    0.22686
  1   297     -3.29267    0.18886



Forces in eV/Ang:
  0 Cu    0.00324    0.00319    0.04741
  1 Cu    0.00259   -0.00518    0.05248
  2 Cu    0.00027   -0.00189    0.03613
  3 Cu   -0.00139   -0.00344    0.04919
  4 Cu    0.01442    0.01154   -0.03439
  5 Cu   -0.03088   -0.00732   -0.10384
  6 Cu   -0.00833   -0.00836   -0.02342
  7 Cu    0.01950   -0.01560   -0.07720
  8 Cu   -0.00122    0.00455    0.00777
  9 Cu   -0.00672   -0.00131    0.01510
 10 Cu   -0.00975    0.00160    0.00189
 11 Cu   -0.00757    0.00224   -0.00333
 12 Cu   -0.00821    0.00635    0.00222
 13 Cu    0.04448   -0.02158   -0.02452
 14 Cu    0.00036   -0.00961    0.01254
 15 Cu    0.01944    0.01133    0.03276
 16 Cu   -0.00029    0.01067    0.04008
 17 Cu   -0.00151   -0.00027    0.05221
 18 Cu    0.00079    0.00626    0.05129
 19 Cu    0.01233   -0.00059    0.03940
 20 Cu   -0.01444   -0.01895   -0.04486
 21 Cu   -0.02137    0.01003   -0.01038
 22 Cu   -0.00711    0.01389   -0.01320
 23 Cu   -0.00593   -0.00095    0.00211
 24 Cu   -0.00861    0.00322    0.00157
 25 Cu   -0.00897    0.00308    0.00298
 26 Cu   -0.00685    0.00340   -0.00043
 27 Cu   -0.01382    0.00477    0.00199
 28 Cu   -0.00461   -0.00246   -0.00070
 29 Cu   -0.01171    0.00624    0.00286
 30 Cu   -0.00148   -0.00432    0.03668
 31 Cu    0.00088   -0.00100    0.02896
 32 Cu   -0.02218    0.02145    0.04079
 33 Cu   -0.01535   -0.00841   -0.07377
 34 Cu   -0.00375   -0.00050   -0.00216
 35 Cu   -0.01291    0.00139   -0.00071
 36 Cu   -0.00769   -0.00019    0.00231
 37 Cu    0.01635    0.00405    0.00225
 38 Cu    0.00093    0.01008    0.04435
 39 Cu   -0.00962   -0.00233    0.03952
 40 Cu   -0.00684   -0.00563   -0.04910
 41 Cu    0.00284   -0.05434    0.01350
 42 Cu    0.02434    0.02930   -0.04357
 43 Cu   -0.00934    0.00171   -0.00260
 44 Cu   -0.00829    0.00123    0.00269
 45 Cu   -0.01427   -0.00129    0.00200
 46 Cu   -0.01148   -0.00628    0.00268
 47 Cu   -0.00798    0.00562    0.00541
 48 H    -0.00640    0.00457    0.00328
 49 H     0.00480    0.00805   -0.00646
 50 H     0.00056    0.00955   -0.00144
 51 H     0.01026   -0.02674   -0.04326
 52 H     0.20162   -0.05836   -0.01890
 53 H     0.01810   -0.00089   -0.00464
 54 H     0.01700    0.00313   -0.00335
 55 H     0.00201    0.00627    0.00490
 56 H     0.01225   -0.02335   -0.02996
 57 H    -0.00145   -0.01203    0.00134
 58 H    -0.00492   -0.01879   -0.00154
 59 H     0.00289    0.00048    0.00038
 60 H     0.00319    0.00046   -0.00261
 61 H     0.00151    0.00251   -0.00554
 62 H    -0.00183    0.00216   -0.00288
 63 H    -0.01069   -0.00852   -0.02114
 64 H    -0.01156   -0.01245   -0.00535
 65 O     0.00278    0.00420    0.00362
 66 O     0.01424   -0.01912   -0.02845
 67 O    -0.00010    0.00123    0.00229
 68 O    -0.00348    0.00494   -0.00047
 69 O    -0.00648   -0.01152   -0.00451
 70 O     0.00174    0.00115    0.00414
 71 O     0.02148   -0.00562   -0.00137
 72 O    -0.01953   -0.01185   -0.00280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159777    1.482553   14.194183    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444208    3.706166   14.184640    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724038    1.472761   14.176752    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009790    3.702753   14.204897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300491    4.446915   16.279336    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.958676    2.219576   16.356674    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702750    4.447267   16.391615    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.388638    2.202641   16.296774    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729775    5.907354   14.227871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014862    8.150815   14.187570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298396    5.925639   14.196877    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576023    8.153231   14.182956    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578017    6.678754   16.284098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.279154    8.899466   16.285296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010662    6.665509   16.287449    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.268503    1.484233   14.209973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582862    3.698280   14.185051    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.125220    4.451682   16.259645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.541094    2.212909   16.268959    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161393    5.931057   14.190319    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441188    8.154909   14.179972    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714333    8.871394   16.253888    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429203    6.671963   16.282092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.139561    8.890291   16.257833    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302578    1.224908   20.052740    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058743    2.065311   19.110775    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836980    2.111636   20.904545    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901110    4.331642   19.844546    ( 0.0000,  0.0000,  0.0000)
  52 H      3.583997    2.932486   17.241300    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630924    3.579094   20.090653    ( 0.0000,  0.0000,  0.0000)
  54 H      0.823703    4.734149   19.055540    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484595    1.320439   20.748102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218604    3.480581   20.121564    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438600    5.912826   20.829016    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723165    6.650411   20.967179    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800140    8.690190   20.046718    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004285    8.753424   19.027429    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600904    7.834195   20.453027    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975780    8.461779   18.978320    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691257    5.614492   20.383357    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611035    7.197269   20.587809    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479592    2.103947   20.003269    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865552    4.274090   19.584349    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101377    8.683051   19.933623    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855236    2.201463   21.041483    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026501    6.789998   21.078892    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820500    8.705092   19.995857    ( 0.0000,  0.0000,  0.0000)
  71 O      1.085527    4.481665   19.974289    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147889    6.393004   20.833348    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:18  -4.90   +inf  -266.414403    2             
iter:   2  18:10:24  -5.77  -3.84  -266.413916    2             
iter:   3  18:11:29  -6.53  -3.92  -266.413634    2             
iter:   4  18:12:35  -5.91  -4.27  -266.413540    2             
iter:   5  18:13:40  -6.89  -4.50  -266.413492    2             
iter:   6  18:14:46  -6.93  -4.61  -266.413469    2             
iter:   7  18:15:51  -6.97  -4.76  -266.413486    2             
iter:   8  18:16:56  -8.08  -4.95  -266.413488    2             

Converged after 8 iterations.

Dipole moment: (32.875547, 30.180840, -1.040308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.825684
Potential:     +455.892557
External:        +0.000000
XC:            -125.118550
Entropy (-ST):   -0.538491
Local:          +10.907434
--------------------------
Free energy:   -266.682733
Extrapolated:  -266.413488

Fermi level: -3.17988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45786    0.23539
  0   295     -3.34861    0.21097
  0   296     -3.30312    0.19356
  0   297     -3.20594    0.14119

  1   294     -3.57596    0.24533
  1   295     -3.47071    0.23706
  1   296     -3.40832    0.22689
  1   297     -3.29298    0.18900



Forces in eV/Ang:
  0 Cu    0.00330    0.00330    0.04847
  1 Cu    0.00252   -0.00525    0.05333
  2 Cu    0.00054   -0.00167    0.03729
  3 Cu   -0.00106   -0.00347    0.05085
  4 Cu    0.01263    0.01217   -0.03303
  5 Cu   -0.03178   -0.00736   -0.10280
  6 Cu   -0.00828   -0.00826   -0.02391
  7 Cu    0.01856   -0.01566   -0.07733
  8 Cu    0.00013    0.00448    0.00731
  9 Cu   -0.00719    0.00021    0.01356
 10 Cu   -0.00949    0.00199    0.00216
 11 Cu   -0.00779    0.00221   -0.00281
 12 Cu   -0.00652    0.00549    0.00176
 13 Cu    0.04378   -0.01981   -0.02571
 14 Cu    0.00067   -0.01024    0.01212
 15 Cu    0.02166    0.01091    0.03093
 16 Cu   -0.00057    0.01042    0.04141
 17 Cu   -0.00171   -0.00033    0.05365
 18 Cu    0.00101    0.00604    0.05263
 19 Cu    0.01224   -0.00067    0.04021
 20 Cu   -0.01473   -0.01931   -0.04413
 21 Cu   -0.02193    0.01026   -0.01005
 22 Cu   -0.00718    0.01380   -0.01210
 23 Cu   -0.00777   -0.00060    0.00239
 24 Cu   -0.00953    0.00230    0.00117
 25 Cu   -0.00795    0.00287    0.00278
 26 Cu   -0.00400    0.00235   -0.00023
 27 Cu   -0.01037    0.00361    0.00197
 28 Cu   -0.00335   -0.00282    0.00055
 29 Cu   -0.01198    0.00512    0.00391
 30 Cu   -0.00181   -0.00413    0.03747
 31 Cu    0.00062   -0.00092    0.03019
 32 Cu   -0.02115    0.02193    0.04183
 33 Cu   -0.01466   -0.00811   -0.07092
 34 Cu   -0.00135    0.00003   -0.00324
 35 Cu   -0.01065    0.00245   -0.00006
 36 Cu   -0.00591    0.00085    0.00301
 37 Cu    0.01646    0.00408    0.00278
 38 Cu    0.00102    0.00997    0.04569
 39 Cu   -0.00928   -0.00209    0.04113
 40 Cu   -0.00642   -0.00562   -0.04786
 41 Cu    0.00176   -0.05469    0.01490
 42 Cu    0.02411    0.02843   -0.04060
 43 Cu   -0.00817    0.00115   -0.00085
 44 Cu   -0.00895   -0.00054    0.00282
 45 Cu   -0.01359   -0.00128    0.00282
 46 Cu   -0.01239   -0.00581    0.00243
 47 Cu   -0.00548    0.00371    0.00582
 48 H    -0.00611    0.00389    0.00357
 49 H     0.00585    0.00820   -0.00401
 50 H    -0.00000    0.00969   -0.00139
 51 H     0.00956   -0.02654   -0.04228
 52 H     0.19041   -0.05540   -0.01583
 53 H     0.01743   -0.00161   -0.00468
 54 H     0.01727    0.00254   -0.00176
 55 H     0.00142    0.00478    0.00440
 56 H     0.01266   -0.02346   -0.02889
 57 H    -0.00186   -0.01098    0.00167
 58 H    -0.00459   -0.01820   -0.00189
 59 H     0.00217    0.00051    0.00045
 60 H     0.00271    0.00046    0.00022
 61 H     0.00111    0.00238   -0.00543
 62 H    -0.00158    0.00243   -0.00115
 63 H    -0.01014   -0.00829   -0.02027
 64 H    -0.01146   -0.01242   -0.00510
 65 O     0.00184    0.00483    0.00071
 66 O     0.01288   -0.01735   -0.02918
 67 O    -0.00094    0.00035    0.00066
 68 O    -0.00183    0.00630    0.00022
 69 O    -0.00692   -0.01220   -0.00460
 70 O     0.00308    0.00089    0.00129
 71 O     0.02082   -0.00481   -0.00333
 72 O    -0.01889   -0.01294   -0.00302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |     H            |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159624    1.482732   14.194546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443740    3.706069   14.185516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723373    1.472758   14.176706    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009339    3.702810   14.204685    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299923    4.447161   16.279481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.961131    2.218057   16.355383    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702678    4.446791   16.392434    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.389481    2.203063   16.298530    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729363    5.907208   14.228029    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014311    8.150905   14.187719    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297928    5.925714   14.197004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.575666    8.153287   14.182907    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577250    6.678876   16.284215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.278777    8.899251   16.285178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009856    6.665738   16.287626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.268115    1.484190   14.209914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582083    3.698284   14.184967    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.124540    4.451702   16.259693    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.541711    2.213070   16.269007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160881    5.931140   14.190124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440645    8.154880   14.180100    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713376    8.871096   16.253929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428456    6.671386   16.282264    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.138905    8.890414   16.258061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302264    1.225101   20.052835    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058670    2.065640   19.110756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836801    2.112310   20.904656    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901335    4.330822   19.842743    ( 0.0000,  0.0000,  0.0000)
  52 H      3.595107    2.927502   17.238964    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631499    3.579106   20.090487    ( 0.0000,  0.0000,  0.0000)
  54 H      0.824177    4.734345   19.055463    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484533    1.320963   20.748340    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218907    3.479906   20.120178    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438564    5.912457   20.829067    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723011    6.649788   20.967178    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800265    8.690289   20.046696    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004462    8.753447   19.027437    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601042    7.834385   20.452743    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975722    8.461943   18.978195    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690753    5.614384   20.382513    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610560    7.197038   20.587624    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479437    2.104125   20.003400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865929    4.273631   19.583141    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101394    8.683115   19.933576    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854992    2.202093   21.041428    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026284    6.789621   21.078714    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820594    8.705296   19.995932    ( 0.0000,  0.0000,  0.0000)
  71 O      1.086164    4.481586   19.974157    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147162    6.392661   20.833201    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:40  -4.83   +inf  -266.416875    3             
iter:   2  18:19:46  -6.20  -3.90  -266.416632    3             
iter:   3  18:20:51  -6.42  -4.09  -266.416538    2             
iter:   4  18:21:57  -6.41  -4.13  -266.416512    2             
iter:   5  18:23:02  -6.55  -4.33  -266.416454    2             
iter:   6  18:24:07  -6.87  -4.56  -266.416445    2             
iter:   7  18:25:13  -6.91  -4.65  -266.416450    2             
iter:   8  18:26:18  -7.96  -4.86  -266.416443    2             

Converged after 8 iterations.

Dipole moment: (32.918601, 30.197756, -1.039998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.846072
Potential:     +455.905350
External:        +0.000000
XC:            -125.113978
Entropy (-ST):   -0.538454
Local:          +10.907483
--------------------------
Free energy:   -266.685670
Extrapolated:  -266.416443

Fermi level: -3.18009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45824    0.23542
  0   295     -3.34898    0.21102
  0   296     -3.30319    0.19350
  0   297     -3.20610    0.14116

  1   294     -3.57626    0.24533
  1   295     -3.47102    0.23708
  1   296     -3.40872    0.22693
  1   297     -3.29346    0.18913



Forces in eV/Ang:
  0 Cu    0.00278    0.00286    0.04719
  1 Cu    0.00268   -0.00490    0.05204
  2 Cu    0.00057   -0.00243    0.03556
  3 Cu   -0.00137   -0.00317    0.04922
  4 Cu    0.01195    0.01263   -0.03260
  5 Cu   -0.03208   -0.00761   -0.10360
  6 Cu   -0.00890   -0.00905   -0.02481
  7 Cu    0.01925   -0.01575   -0.07666
  8 Cu    0.00041    0.00453    0.00789
  9 Cu   -0.00543   -0.00061    0.01253
 10 Cu   -0.00744    0.00136    0.00204
 11 Cu   -0.00713    0.00285   -0.00318
 12 Cu   -0.00538    0.00549    0.00082
 13 Cu    0.04316   -0.01914   -0.03140
 14 Cu    0.00202   -0.01229    0.01285
 15 Cu    0.02271    0.01028    0.03028
 16 Cu    0.00000    0.01065    0.04001
 17 Cu   -0.00084   -0.00067    0.05213
 18 Cu    0.00052    0.00641    0.05110
 19 Cu    0.01209   -0.00081    0.03921
 20 Cu   -0.01556   -0.01873   -0.04394
 21 Cu   -0.02193    0.01082   -0.01060
 22 Cu   -0.00817    0.01408   -0.01369
 23 Cu   -0.00541   -0.00081    0.00228
 24 Cu   -0.00764    0.00287    0.00036
 25 Cu   -0.00915    0.00334    0.00289
 26 Cu   -0.00647    0.00330   -0.00051
 27 Cu   -0.01252    0.00374    0.00151
 28 Cu   -0.00184   -0.00465   -0.00027
 29 Cu   -0.00983    0.00430    0.00281
 30 Cu   -0.00134   -0.00414    0.03667
 31 Cu    0.00075   -0.00061    0.02869
 32 Cu   -0.02244    0.02209    0.04181
 33 Cu   -0.01477   -0.00760   -0.07082
 34 Cu    0.00060   -0.00158   -0.00476
 35 Cu   -0.01093    0.00214    0.00005
 36 Cu   -0.00377   -0.00164    0.00357
 37 Cu    0.01997    0.00282    0.00250
 38 Cu    0.00101    0.01044    0.04385
 39 Cu   -0.00999   -0.00251    0.03918
 40 Cu   -0.00723   -0.00564   -0.05022
 41 Cu    0.00227   -0.05474    0.01459
 42 Cu    0.02412    0.02751   -0.04137
 43 Cu   -0.00917    0.00029   -0.00111
 44 Cu   -0.00712    0.00038    0.00222
 45 Cu   -0.01074   -0.00059    0.00245
 46 Cu   -0.00991   -0.00502    0.00222
 47 Cu   -0.00434    0.00539    0.00585
 48 H    -0.00527    0.00253    0.00383
 49 H     0.00770    0.00829   -0.00035
 50 H    -0.00133    0.00974   -0.00118
 51 H     0.00849   -0.02615   -0.04055
 52 H     0.17141   -0.04987   -0.01200
 53 H     0.01643   -0.00278   -0.00467
 54 H     0.01754    0.00156    0.00062
 55 H     0.00071    0.00268    0.00377
 56 H     0.01246   -0.02212   -0.02801
 57 H    -0.00215   -0.00990    0.00206
 58 H    -0.00456   -0.01732   -0.00229
 59 H     0.00200    0.00060    0.00057
 60 H     0.00221    0.00048    0.00347
 61 H     0.00066    0.00236   -0.00525
 62 H    -0.00130    0.00301    0.00131
 63 H    -0.00936   -0.00791   -0.01892
 64 H    -0.01195   -0.01121   -0.00507
 65 O    -0.00029    0.00608   -0.00349
 66 O     0.01266   -0.01598   -0.02760
 67 O    -0.00181   -0.00062   -0.00128
 68 O     0.00085    0.00807    0.00087
 69 O    -0.00718   -0.01252   -0.00464
 70 O     0.00383    0.00083   -0.00198
 71 O     0.01949   -0.00334   -0.00556
 72 O    -0.01704   -0.01562   -0.00301

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |     H            |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159471    1.482962   14.195010    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443198    3.705956   14.186555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722605    1.472759   14.176677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008789    3.702898   14.204434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299277    4.447465   16.279630    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.964157    2.216249   16.353642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702622    4.446135   16.393444    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.390605    2.203598   16.300673    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728877    5.907039   14.228222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013655    8.151023   14.187870    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297336    5.925825   14.197168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.575219    8.153376   14.182847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576310    6.679033   16.284349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.278372    8.898951   16.285053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008915    6.666002   16.287843    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.267731    1.484115   14.209785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581158    3.698307   14.184881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.123803    4.451685   16.259787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.542581    2.213251   16.269084    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160245    5.931218   14.189914    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440005    8.154848   14.180255    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712270    8.870769   16.253996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427572    6.670729   16.282466    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.138183    8.890590   16.258361    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301882    1.225323   20.052972    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058649    2.066062   19.110756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836589    2.113132   20.904774    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901622    4.329745   19.840492    ( 0.0000,  0.0000,  0.0000)
  52 H      3.608328    2.921684   17.236342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632231    3.579090   20.090270    ( 0.0000,  0.0000,  0.0000)
  54 H      0.824816    4.734565   19.055397    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484462    1.321552   20.748626    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219329    3.479022   20.118467    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438501    5.911998   20.829143    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722811    6.648994   20.967151    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800411    8.690405   20.046675    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004672    8.753479   19.027494    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601188    7.834609   20.452394    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975650    8.462150   18.978081    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690137    5.614210   20.381465    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609960    7.196704   20.587393    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479266    2.104376   20.003488    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866419    4.273061   19.581647    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101390    8.683181   19.933502    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854742    2.202857   21.041387    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025991    6.789128   21.078482    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820736    8.705522   19.995981    ( 0.0000,  0.0000,  0.0000)
  71 O      1.086978    4.481484   19.973960    ( 0.0000,  0.0000,  0.0000)
  72 O      5.146260    6.392162   20.833017    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:02  -4.56   +inf  -266.421634    2             
iter:   2  18:29:08  -5.39  -3.65  -266.420675    2             
iter:   3  18:30:13  -6.19  -3.73  -266.419964    2             
iter:   4  18:31:19  -5.60  -4.11  -266.419786    2             
iter:   5  18:32:24  -6.57  -4.33  -266.419709    2             
iter:   6  18:33:30  -6.64  -4.45  -266.419659    2             
iter:   7  18:34:35  -6.58  -4.58  -266.419685    2             
iter:   8  18:35:40  -7.77  -4.77  -266.419685    2             

Converged after 8 iterations.

Dipole moment: (32.973846, 30.217552, -1.040599) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -607.876140
Potential:     +455.926695
External:        +0.000000
XC:            -125.109164
Entropy (-ST):   -0.538379
Local:          +10.908113
--------------------------
Free energy:   -266.688875
Extrapolated:  -266.419685

Fermi level: -3.17992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45814    0.23543
  0   295     -3.34899    0.21108
  0   296     -3.30283    0.19342
  0   297     -3.20594    0.14118

  1   294     -3.57621    0.24534
  1   295     -3.47096    0.23709
  1   296     -3.40876    0.22698
  1   297     -3.29369    0.18932



Forces in eV/Ang:
  0 Cu    0.00322    0.00312    0.04885
  1 Cu    0.00273   -0.00520    0.05337
  2 Cu    0.00079   -0.00195    0.03742
  3 Cu   -0.00073   -0.00342    0.05186
  4 Cu    0.00954    0.01320   -0.03073
  5 Cu   -0.03327   -0.00761   -0.10179
  6 Cu   -0.00889   -0.00894   -0.02563
  7 Cu    0.01781   -0.01577   -0.07711
  8 Cu    0.00244    0.00417    0.00697
  9 Cu   -0.00627    0.00118    0.01045
 10 Cu   -0.00741    0.00165    0.00202
 11 Cu   -0.00714    0.00262   -0.00275
 12 Cu   -0.00296    0.00403   -0.00013
 13 Cu    0.04313   -0.01758   -0.03321
 14 Cu    0.00295   -0.01251    0.01204
 15 Cu    0.02639    0.00897    0.02727
 16 Cu   -0.00061    0.01023    0.04203
 17 Cu   -0.00158   -0.00055    0.05425
 18 Cu    0.00127    0.00601    0.05310
 19 Cu    0.01218   -0.00076    0.04039
 20 Cu   -0.01605   -0.01912   -0.04313
 21 Cu   -0.02255    0.01115   -0.01029
 22 Cu   -0.00861    0.01390   -0.01197
 23 Cu   -0.00822   -0.00019    0.00295
 24 Cu   -0.00903    0.00168    0.00023
 25 Cu   -0.00741    0.00301    0.00233
 26 Cu   -0.00187    0.00184   -0.00001
 27 Cu   -0.00709    0.00210    0.00101
 28 Cu    0.00006   -0.00485    0.00062
 29 Cu   -0.01068    0.00278    0.00390
 30 Cu   -0.00200   -0.00386    0.03779
 31 Cu    0.00007   -0.00070    0.03068
 32 Cu   -0.02080    0.02281    0.04321
 33 Cu   -0.01390   -0.00752   -0.06637
 34 Cu    0.00396   -0.00069   -0.00587
 35 Cu   -0.00767    0.00324    0.00083
 36 Cu   -0.00183    0.00040    0.00359
 37 Cu    0.01965    0.00259    0.00207
 38 Cu    0.00092    0.01018    0.04593
 39 Cu   -0.00924   -0.00191    0.04161
 40 Cu   -0.00670   -0.00536   -0.04820
 41 Cu    0.00085   -0.05498    0.01653
 42 Cu    0.02385    0.02629   -0.03687
 43 Cu   -0.00738   -0.00008    0.00135
 44 Cu   -0.00818   -0.00183    0.00253
 45 Cu   -0.00987   -0.00067    0.00289
 46 Cu   -0.01099   -0.00445    0.00134
 47 Cu   -0.00103    0.00257    0.00550
 48 H    -0.00485    0.00182    0.00391
 49 H     0.00777    0.00830   -0.00018
 50 H    -0.00153    0.00979   -0.00119
 51 H     0.00730   -0.02568   -0.03879
 52 H     0.15275   -0.04466   -0.00716
 53 H     0.01569   -0.00334   -0.00491
 54 H     0.01724    0.00133    0.00055
 55 H     0.00085    0.00244    0.00369
 56 H     0.01186   -0.01954   -0.02792
 57 H    -0.00208   -0.00947    0.00220
 58 H    -0.00493   -0.01648   -0.00283
 59 H     0.00302    0.00063    0.00057
 60 H     0.00240    0.00072    0.00330
 61 H     0.00024    0.00233   -0.00523
 62 H    -0.00123    0.00292    0.00150
 63 H    -0.00898   -0.00829   -0.01788
 64 H    -0.01203   -0.01076   -0.00482
 65 O    -0.00032    0.00657   -0.00386
 66 O     0.01208   -0.01660   -0.02641
 67 O    -0.00260   -0.00158   -0.00085
 68 O     0.00120    0.00819    0.00078
 69 O    -0.00734   -0.01199   -0.00429
 70 O     0.00247    0.00065   -0.00151
 71 O     0.01875   -0.00321   -0.00557
 72 O    -0.01532   -0.01661   -0.00270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |     H            |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159354    1.483252   14.195586    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442550    3.705858   14.187762    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.721710    1.472778   14.176670    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008117    3.703023   14.204140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298577    4.447821   16.279771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.967888    2.214123   16.351326    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702605    4.445259   16.394669    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.392144    2.204259   16.303249    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728254    5.906858   14.228467    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012848    8.151158   14.188024    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296621    5.925978   14.197369    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.574738    8.153485   14.182784    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575250    6.679210   16.284499    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.277964    8.898552   16.284936    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007795    6.666293   16.288126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.267410    1.484019   14.209554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580107    3.698377   14.184808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.123030    4.451662   16.259939    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.543762    2.213461   16.269190    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159486    5.931287   14.189728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439228    8.154776   14.180450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.710996    8.870411   16.254104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426501    6.669986   16.282691    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.137438    8.890792   16.258746    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301420    1.225571   20.053165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058710    2.066606   19.110774    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836338    2.114128   20.904892    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901983    4.328326   19.837686    ( 0.0000,  0.0000,  0.0000)
  52 H      3.623905    2.914988   17.233496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633166    3.579027   20.089981    ( 0.0000,  0.0000,  0.0000)
  54 H      0.825678    4.734809   19.055342    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484388    1.322206   20.748970    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219906    3.477892   20.116339    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438407    5.911421   20.829255    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722543    6.647982   20.967084    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800602    8.690540   20.046659    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004924    8.753525   19.027608    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601338    7.834874   20.451966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975561    8.462406   18.977986    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689385    5.613936   20.380165    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609191    7.196234   20.587100    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479080    2.104729   20.003515    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867058    4.272305   19.579790    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101346    8.683231   19.933405    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854499    2.203781   21.041361    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025595    6.788480   21.078187    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820918    8.705768   19.996003    ( 0.0000,  0.0000,  0.0000)
  71 O      1.088028    4.481349   19.973680    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145152    6.391435   20.832792    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:24  -4.51   +inf  -266.424025    3             
iter:   2  18:38:30  -5.91  -3.74  -266.423412    3             
iter:   3  18:39:35  -5.88  -3.94  -266.423179    3             
iter:   4  18:40:41  -6.28  -4.03  -266.423162    2             
iter:   5  18:41:46  -6.22  -4.13  -266.423042    3             
iter:   6  18:42:52  -6.57  -4.39  -266.423015    2             
