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

User:   hhkri@x099.nifl.fysik.dtu.dk
Date:   Wed Aug 25 16:43:05 2021
Arch:   x86_64
Pid:    31696
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: 262.36 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  OO  H       |  
 |   HH      H      O    |  
 |H   |  CuH   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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 |    .------------------.  
 |   /                  /   
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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     1.165632    1.482498   14.190615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453206    3.703057   14.195277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736769    1.481461   14.195123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009888    3.708436   14.217160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308359    4.441318   16.299559    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021516    2.215370   16.307084    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739722    4.441132   16.356383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451133    2.205020   16.289344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736155    5.926958   14.200936    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021098    8.154766   14.197086    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304365    5.927292   14.201073    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588283    8.157602   14.194632    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583615    6.678632   16.286527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305827    8.906461   16.299095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028107    6.677836   16.293361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303388    1.479686   14.194114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597381    3.709288   14.202790    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162289    4.445511   16.302917    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592647    2.219404   16.288247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162630    5.932374   14.185756    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450057    8.145922   14.200874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735232    8.893998   16.281704    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446710    6.674685   16.317761    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162989    8.896232   16.277029    ( 0.0000,  0.0000,  0.0000)
  48 H      0.235916    1.246770   20.031673    ( 0.0000,  0.0000,  0.0000)
  49 H      7.043538    2.112163   19.063667    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884577    2.081152   20.873326    ( 0.0000,  0.0000,  0.0000)
  51 H      2.883141    4.260128   19.992858    ( 0.0000,  0.0000,  0.0000)
  52 H      3.093843    4.772890   17.979182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615114    3.577844   20.066929    ( 0.0000,  0.0000,  0.0000)
  54 H      0.989279    4.657888   18.995704    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480753    1.277852   20.779951    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344147    3.233779   20.446585    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472623    5.917126   20.755494    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789329    6.678052   20.961330    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799323    8.808222   20.035667    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004462    8.935754   19.017895    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649526    7.896346   20.415676    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996908    8.548186   18.953114    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685236    5.681994   20.470622    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623847    7.273027   20.537792    ( 0.0000,  0.0000,  0.0000)
  65 O      7.395568    2.117134   19.980462    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877386    4.222325   19.844395    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104942    8.760560   19.916539    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911943    2.131504   21.153728    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090373    6.787457   21.063523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822134    8.836542   19.986441    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116366    4.451940   19.958340    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155905    6.488160   20.838497    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:38  +0.56   +inf  -314.527607    3             
iter:   2  16:46:41  -1.46  -1.13  -301.726181    36            
iter:   3  16:47:45  -0.64  -1.18  -376.816828    38            
iter:   4  16:48:48  -0.37  -1.04  -318.694891    37            
iter:   5  16:49:52  -1.81  -1.38  -286.472891    3             
iter:   6  16:50:55  -2.09  -1.55  -276.720437    35            
iter:   7  16:51:58  -1.81  -1.62  -268.422404    4             
iter:   8  16:53:02  -2.74  -1.69  -267.386088    4             
iter:   9  16:54:05  -1.40  -1.73  -268.066280    37            
iter:  10  16:55:09  -2.61  -1.84  -267.665206    4             
iter:  11  16:56:12  -1.90  -1.89  -265.880293    35            
iter:  12  16:57:16  -2.69  -2.20  -265.508229    3             
iter:  13  16:58:19  -3.23  -2.23  -265.274945    3             
iter:  14  16:59:23  -2.97  -2.47  -265.463275    4             
iter:  15  17:00:26  -3.16  -2.34  -265.235110    4             
iter:  16  17:01:30  -3.53  -2.60  -265.207031    4             
iter:  17  17:02:33  -3.56  -2.72  -265.178623    4             
iter:  18  17:03:37  -4.66  -3.03  -265.172708    3             
iter:  19  17:04:40  -4.90  -3.19  -265.172036    3             
iter:  20  17:05:44  -5.10  -3.33  -265.170837    3             
iter:  21  17:06:47  -6.18  -3.43  -265.170581    2             
iter:  22  17:07:50  -5.74  -3.50  -265.170418    3             
iter:  23  17:08:54  -6.55  -3.64  -265.170411    3             
iter:  24  17:09:57  -5.90  -3.68  -265.170542    3             
iter:  25  17:11:01  -7.01  -3.82  -265.170530    2             
iter:  26  17:12:04  -5.82  -3.87  -265.170646    2             
iter:  27  17:13:08  -6.58  -4.11  -265.170548    2             
iter:  28  17:14:11  -7.02  -4.50  -265.170514    2             
iter:  29  17:15:15  -7.67  -4.67  -265.170502    2             

Converged after 29 iterations.

Dipole moment: (25.885918, 18.200087, -0.913990) |e|*Ang

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

Kinetic:       -620.324876
Potential:     +465.650462
External:        +0.000000
XC:            -121.166941
Entropy (-ST):   -0.554365
Local:          +10.948035
--------------------------
Free energy:   -265.447684
Extrapolated:  -265.170502

Fermi level: -3.08109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35586    0.23495
  0   295     -3.24973    0.21094
  0   296     -3.20784    0.19508
  0   297     -3.10107    0.13745

  1   294     -3.44074    0.24333
  1   295     -3.36654    0.23639
  1   296     -3.30959    0.22691
  1   297     -3.19970    0.19151



Forces in eV/Ang:
  0 Cu    0.00994   -0.00281    0.03671
  1 Cu    0.00693   -0.00552    0.04060
  2 Cu   -0.01741    0.00009    0.03713
  3 Cu   -0.00637    0.00348    0.04524
  4 Cu    0.02314   -0.00223   -0.04266
  5 Cu    0.00354   -0.01391    0.00379
  6 Cu   -0.01630    0.02246    0.05188
  7 Cu   -0.00212   -0.00245   -0.00081
  8 Cu    0.00314    0.00478    0.01603
  9 Cu    0.00856    0.01750    0.00798
 10 Cu   -0.00540    0.01685    0.02670
 11 Cu   -0.02447    0.01860    0.03214
 12 Cu    0.07522    0.00778   -0.04326
 13 Cu    0.03679   -0.05427   -0.06386
 14 Cu   -0.41944    0.22430    0.81740
 15 Cu   -0.00744    0.01014   -0.00619
 16 Cu   -0.00246   -0.00137    0.03367
 17 Cu    0.00332    0.01872    0.02547
 18 Cu    0.00102   -0.00290    0.04550
 19 Cu    0.00177    0.01075    0.04377
 20 Cu   -0.00259   -0.00487   -0.00419
 21 Cu    0.01143   -0.01574   -0.01826
 22 Cu   -0.01738   -0.00335   -0.02551
 23 Cu   -0.00298   -0.01701    0.00742
 24 Cu    0.00104   -0.01435    0.01448
 25 Cu   -0.03556   -0.00455    0.00926
 26 Cu   -0.00999    0.01217   -0.00619
 27 Cu    0.02852   -0.01005   -0.01036
 28 Cu    0.00365   -0.00772   -0.01675
 29 Cu   -0.01356   -0.00035    0.00838
 30 Cu    0.00902    0.00348    0.05358
 31 Cu    0.00042   -0.01228    0.03445
 32 Cu    0.00344   -0.00099   -0.01008
 33 Cu   -0.00209   -0.00048   -0.04842
 34 Cu    0.00412    0.00229    0.00606
 35 Cu    0.01132   -0.00074    0.01112
 36 Cu    0.19151    0.03205    0.12918
 37 Cu   -0.01563   -0.01572   -0.03736
 38 Cu    0.00201   -0.00443    0.05365
 39 Cu   -0.00361    0.00788    0.04827
 40 Cu    0.00066    0.01216   -0.04490
 41 Cu    0.00440   -0.00069   -0.03181
 42 Cu    0.00606    0.00033   -0.03364
 43 Cu    0.04223   -0.01950    0.08093
 44 Cu    0.01127   -0.01741    0.01096
 45 Cu    0.00259    0.01433   -0.03296
 46 Cu    0.05214   -0.16620    0.13088
 47 Cu    0.00035   -0.00773   -0.02019
 48 H     0.00541    0.02463    0.00948
 49 H    -0.11155    0.00185   -0.31334
 50 H    -0.30864    0.00875    0.03016
 51 H     0.34182   -0.23966    0.26584
 52 H     0.29432   -0.17247   -1.20509
 53 H     0.00143    0.00964    0.02644
 54 H     0.03667   -0.02071    0.13941
 55 H     0.24181    0.46025    0.12335
 56 H    -0.93567    1.46954   -0.93790
 57 H     0.04163   -0.07604   -0.00372
 58 H    -0.08180   -0.00098    0.01804
 59 H     0.06508   -0.01033    0.01157
 60 H    -0.01187   -0.00814    0.08115
 61 H    -0.03043   -0.07638    0.05468
 62 H     0.00130   -0.00257    0.10063
 63 H    -0.14253   -0.28560   -0.08034
 64 H     0.00522   -0.02009    0.04297
 65 O     0.16421   -0.02029    0.32629
 66 O     0.85760   -1.57720    0.71671
 67 O    -0.00777   -0.03842   -0.10221
 68 O    -0.21084    0.19209   -0.33169
 69 O     0.03766    0.13387   -0.05569
 70 O    -0.07549   -0.08339   -0.09106
 71 O    -0.23715    0.08352   -0.07202
 72 O     0.11738    0.26967   -0.01273

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 OO  H       |  
 |   HH      H      O    |  
 |H   |  CuH   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     1.165666    1.482535   14.190832    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453272    3.703227   14.195374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736715    1.481626   14.195445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009719    3.708583   14.217401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309103    4.441375   16.299241    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021893    2.214843   16.306571    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735504    4.443378   16.364222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451064    2.205202   16.289431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736116    5.926811   14.201017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021118    8.154631   14.197275    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304017    5.927252   14.201213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588183    8.157717   14.194621    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583969    6.678476   16.286558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305868    8.906348   16.299038    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027917    6.677786   16.293534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303434    1.479702   14.194230    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597444    3.709246   14.202880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164224    4.445812   16.304180    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592484    2.219238   16.288005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163071    5.932172   14.186654    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450174    8.145808   14.200968    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735259    8.894162   16.281498    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447245    6.672996   16.319027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163011    8.896164   16.276952    ( 0.0000,  0.0000,  0.0000)
  48 H      0.235530    1.247286   20.031798    ( 0.0000,  0.0000,  0.0000)
  49 H      7.042765    2.112512   19.059899    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881572    2.081442   20.872309    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886199    4.257870   19.995650    ( 0.0000,  0.0000,  0.0000)
  52 H      3.102363    4.767671   17.973163    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614994    3.578075   20.067056    ( 0.0000,  0.0000,  0.0000)
  54 H      0.989757    4.657537   18.996765    ( 0.0000,  0.0000,  0.0000)
  55 H      4.482859    1.282511   20.780134    ( 0.0000,  0.0000,  0.0000)
  56 H      4.335521    3.246952   20.438314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473240    5.916512   20.755074    ( 0.0000,  0.0000,  0.0000)
  58 H      6.788943    6.678356   20.961497    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799946    8.809027   20.035730    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004264    8.936289   19.018464    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649606    7.896210   20.416069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997106    8.549034   18.954114    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683736    5.679902   20.470042    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623992    7.273532   20.538066    ( 0.0000,  0.0000,  0.0000)
  65 O      7.396586    2.117094   19.983498    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885754    4.206689   19.852248    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104953    8.760893   19.915592    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909905    2.133418   21.149733    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091150    6.788901   21.062922    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821375    8.836716   19.985389    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114046    4.452762   19.957367    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157071    6.491590   20.838422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:12  -3.65   +inf  -265.313319    4             
iter:   2  17:22:15  -3.96  -2.89  -265.299672    3             
iter:   3  17:23:18  -4.37  -2.97  -265.282135    3             
iter:   4  17:24:21  -4.99  -3.18  -265.274583    3             
iter:   5  17:25:25  -4.78  -3.57  -265.273890    2             
iter:   6  17:26:28  -5.70  -3.61  -265.272674    3             
iter:   7  17:27:32  -5.30  -3.80  -265.272309    3             
iter:   8  17:28:35  -6.21  -4.01  -265.272183    3             
iter:   9  17:29:39  -6.45  -4.17  -265.272163    2             
iter:  10  17:30:42  -6.71  -4.22  -265.272075    2             
iter:  11  17:31:46  -7.00  -4.37  -265.272080    2             
iter:  12  17:32:49  -6.74  -4.41  -265.272080    2             
iter:  13  17:33:52  -7.41  -4.72  -265.272095    2             

Converged after 13 iterations.

Dipole moment: (25.863671, 18.179281, -0.945664) |e|*Ang

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

Kinetic:       -620.362391
Potential:     +465.742711
External:        +0.000000
XC:            -121.338743
Entropy (-ST):   -0.553873
Local:          +10.963265
--------------------------
Free energy:   -265.549032
Extrapolated:  -265.272095

Fermi level: -3.10620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38100    0.23495
  0   295     -3.27404    0.21067
  0   296     -3.23260    0.19492
  0   297     -3.12566    0.13712

  1   294     -3.46880    0.24352
  1   295     -3.39149    0.23637
  1   296     -3.33487    0.22694
  1   297     -3.22492    0.19156



Forces in eV/Ang:
  0 Cu    0.00995   -0.00272    0.04119
  1 Cu    0.00701   -0.00595    0.04478
  2 Cu   -0.01794    0.00044    0.04146
  3 Cu   -0.00672    0.00297    0.04971
  4 Cu    0.02302   -0.00331   -0.04328
  5 Cu    0.00359   -0.01378    0.00476
  6 Cu   -0.01615    0.02194    0.05168
  7 Cu   -0.00215   -0.00252    0.00052
  8 Cu    0.00396    0.00474    0.01136
  9 Cu    0.01105    0.01866    0.01023
 10 Cu   -0.00594    0.01631    0.02171
 11 Cu   -0.03077    0.02176    0.03832
 12 Cu    0.06706    0.00840   -0.03851
 13 Cu    0.02795   -0.04370   -0.05894
 14 Cu   -0.38189    0.20270    0.77336
 15 Cu   -0.00533    0.01142   -0.00299
 16 Cu   -0.00270   -0.00127    0.03770
 17 Cu    0.00331    0.01924    0.02955
 18 Cu    0.00120   -0.00295    0.05027
 19 Cu    0.00186    0.01090    0.04822
 20 Cu   -0.00279   -0.00419   -0.00373
 21 Cu    0.01156   -0.01527   -0.01968
 22 Cu   -0.01670   -0.00265   -0.02364
 23 Cu   -0.00387   -0.01987    0.01030
 24 Cu    0.00009   -0.01386    0.01008
 25 Cu   -0.03371   -0.00348    0.00561
 26 Cu   -0.00891    0.01105   -0.01007
 27 Cu    0.03063   -0.01236   -0.00843
 28 Cu    0.00317   -0.01016   -0.01802
 29 Cu   -0.01355   -0.00214    0.01017
 30 Cu    0.00957    0.00367    0.05769
 31 Cu    0.00073   -0.01322    0.03880
 32 Cu    0.00342   -0.00070   -0.00891
 33 Cu   -0.00213   -0.00119   -0.04821
 34 Cu    0.00391    0.00155    0.00013
 35 Cu    0.01441    0.00036    0.00928
 36 Cu    0.17394    0.02656    0.11999
 37 Cu   -0.01000   -0.01154   -0.03485
 38 Cu    0.00201   -0.00458    0.05807
 39 Cu   -0.00367    0.00822    0.05262
 40 Cu    0.00072    0.01202   -0.04315
 41 Cu    0.00462    0.00012   -0.03219
 42 Cu    0.00532    0.00092   -0.03380
 43 Cu    0.04159   -0.01917    0.07615
 44 Cu    0.01121   -0.01929    0.00995
 45 Cu    0.00002    0.01072   -0.02980
 46 Cu    0.04797   -0.14793    0.12218
 47 Cu    0.00395   -0.01099   -0.02096
 48 H     0.02861   -0.00700    0.01974
 49 H    -0.00439    0.00401   -0.01860
 50 H    -0.29340    0.00590    0.04181
 51 H     0.53211   -0.28130    0.25009
 52 H     0.26367   -0.15576   -1.20905
 53 H    -0.01371   -0.01656    0.02833
 54 H     0.01789   -0.00194    0.04023
 55 H     0.19066    0.35811    0.09499
 56 H    -0.95253    1.46987   -0.93094
 57 H     0.01757   -0.01591    0.01722
 58 H    -0.04734    0.01244    0.02166
 59 H     0.03493   -0.01065    0.00697
 60 H    -0.00810   -0.00215    0.03196
 61 H    -0.02972   -0.06925    0.04604
 62 H    -0.00831   -0.02214    0.02698
 63 H    -0.01943   -0.11333    0.01375
 64 H    -0.03631    0.05512    0.02025
 65 O     0.05315    0.01689    0.00131
 66 O     0.57922   -1.35250    0.68115
 67 O    -0.00616   -0.03571   -0.02318
 68 O    -0.09501    0.14812   -0.20678
 69 O     0.02329    0.05510   -0.07041
 70 O    -0.05315   -0.10695   -0.04982
 71 O    -0.15651    0.08320    0.02708
 72 O     0.02533   -0.00289   -0.08453

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   |  CuH   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     1.165746    1.482608   14.191223    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453432    3.703582   14.195596    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736599    1.481951   14.196041    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009320    3.708908   14.217937    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310506    4.441494   16.298665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022552    2.213901   16.305603    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727444    4.447649   16.379533    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450950    2.205599   16.289662    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736025    5.926486   14.201215    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021148    8.154364   14.197611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303339    5.927183   14.201459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587994    8.157935   14.194562    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584715    6.678130   16.286657    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305947    8.906088   16.298920    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027525    6.677658   16.293914    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303524    1.479727   14.194405    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597598    3.709171   14.203038    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167909    4.446348   16.306597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592218    2.218949   16.287558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163953    5.931766   14.188416    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450409    8.145565   14.201144    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735285    8.894453   16.281130    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448272    6.669812   16.321455    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163097    8.895991   16.276798    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234963    1.248001   20.032164    ( 0.0000,  0.0000,  0.0000)
  49 H      7.042451    2.113276   19.055520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875701    2.082022   20.870232    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894431    4.252869   20.001172    ( 0.0000,  0.0000,  0.0000)
  52 H      3.119965    4.756850   17.961863    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614569    3.578262   20.067315    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990521    4.657024   18.997756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486490    1.290769   20.780060    ( 0.0000,  0.0000,  0.0000)
  56 H      4.318169    3.273056   20.421959    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474239    5.915965   20.754416    ( 0.0000,  0.0000,  0.0000)
  58 H      6.788603    6.679155   20.961874    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800861    8.810747   20.035797    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003897    8.937501   19.019034    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649821    7.896092   20.416743    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997419    8.550624   18.955305    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682084    5.677709   20.469949    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623828    7.275471   20.538346    ( 0.0000,  0.0000,  0.0000)
  65 O      7.397306    2.117446   19.985973    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899316    4.177900   19.867501    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105003    8.761690   19.914582    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907020    2.136935   21.142862    ( 0.0000,  0.0000,  0.0000)
  69 O      0.092605    6.790942   21.061547    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820097    8.836921   19.983718    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110279    4.454415   19.956486    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158390    6.495542   20.837478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:18  -3.09   +inf  -265.641817    4             
iter:   2  17:40:21  -3.22  -2.54  -265.582682    4             
iter:   3  17:41:24  -3.52  -2.62  -265.495364    3             
iter:   4  17:42:27  -4.44  -2.79  -265.440260    3             
iter:   5  17:43:30  -4.16  -3.33  -265.438382    3             
iter:   6  17:44:34  -4.88  -3.26  -265.433665    3             
iter:   7  17:45:37  -5.00  -3.56  -265.430776    3             
iter:   8  17:46:41  -5.77  -3.82  -265.430724    3             
iter:   9  17:47:44  -6.13  -3.87  -265.430628    2             
iter:  10  17:48:48  -6.33  -4.10  -265.430502    3             
iter:  11  17:49:51  -6.54  -4.23  -265.430482    2             
iter:  12  17:50:54  -7.39  -4.21  -265.430459    2             
iter:  13  17:51:58  -6.34  -4.38  -265.430528    2             
iter:  14  17:53:01  -7.45  -4.61  -265.430516    2             

Converged after 14 iterations.

Dipole moment: (25.789482, 18.142686, -1.003665) |e|*Ang

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

Kinetic:       -618.929700
Potential:     +464.656064
External:        +0.000000
XC:            -121.851779
Entropy (-ST):   -0.552951
Local:          +10.971375
--------------------------
Free energy:   -265.706991
Extrapolated:  -265.430516

Fermi level: -3.15231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.42699    0.23493
  0   295     -3.31867    0.21018
  0   296     -3.27832    0.19476
  0   297     -3.17060    0.13640

  1   294     -3.52034    0.24385
  1   295     -3.43738    0.23634
  1   296     -3.38129    0.22701
  1   297     -3.27114    0.19161



Forces in eV/Ang:
  0 Cu    0.00980   -0.00278    0.04215
  1 Cu    0.00714   -0.00536    0.04571
  2 Cu   -0.01860    0.00059    0.04242
  3 Cu   -0.00705    0.00303    0.05084
  4 Cu    0.02385   -0.00388   -0.04112
  5 Cu    0.00401   -0.01326    0.00840
  6 Cu   -0.01687    0.02277    0.05498
  7 Cu   -0.00193   -0.00196    0.00488
  8 Cu    0.00395    0.00381    0.01020
  9 Cu    0.01565    0.01946    0.01681
 10 Cu   -0.00478    0.01450    0.01808
 11 Cu   -0.03785    0.02648    0.05273
 12 Cu    0.05253    0.00789   -0.03315
 13 Cu    0.01880   -0.02705   -0.05063
 14 Cu   -0.30138    0.15994    0.67343
 15 Cu   -0.00293    0.01048    0.00134
 16 Cu   -0.00321   -0.00077    0.03948
 17 Cu    0.00314    0.01926    0.03017
 18 Cu    0.00172   -0.00290    0.05207
 19 Cu    0.00222    0.01021    0.04955
 20 Cu   -0.00338   -0.00467   -0.00047
 21 Cu    0.01221   -0.01544   -0.01858
 22 Cu   -0.01618   -0.00198   -0.01742
 23 Cu   -0.00235   -0.02462    0.01811
 24 Cu    0.00046   -0.01253    0.00965
 25 Cu   -0.02920   -0.00228    0.00416
 26 Cu   -0.00858    0.00853   -0.00866
 27 Cu    0.02921   -0.01163   -0.00877
 28 Cu    0.00459   -0.01226   -0.01978
 29 Cu   -0.00940   -0.00421    0.01087
 30 Cu    0.01037    0.00367    0.05856
 31 Cu    0.00098   -0.01344    0.03947
 32 Cu    0.00285   -0.00001   -0.00544
 33 Cu   -0.00229   -0.00121   -0.04542
 34 Cu    0.00293    0.00189   -0.00093
 35 Cu    0.01550    0.00236    0.01236
 36 Cu    0.13684    0.01550    0.10428
 37 Cu   -0.00519   -0.00822   -0.03289
 38 Cu    0.00192   -0.00442    0.05943
 39 Cu   -0.00387    0.00794    0.05362
 40 Cu    0.00062    0.00998   -0.03760
 41 Cu    0.00546   -0.00043   -0.03027
 42 Cu    0.00432    0.00129   -0.03224
 43 Cu    0.03635   -0.01796    0.07133
 44 Cu    0.01053   -0.02117    0.01413
 45 Cu   -0.00149    0.00509   -0.02806
 46 Cu    0.04043   -0.11198    0.10691
 47 Cu    0.00522   -0.01473   -0.02237
 48 H     0.04505   -0.02510    0.02778
 49 H     0.09239    0.00464    0.26554
 50 H    -0.22851   -0.00198    0.05498
 51 H     0.73292   -0.36044    0.24340
 52 H     0.20216   -0.12150   -1.18528
 53 H    -0.03262   -0.04647    0.02978
 54 H    -0.00486    0.01784   -0.06615
 55 H     0.10626    0.17774    0.05167
 56 H    -0.86494    1.20162   -0.74284
 57 H    -0.00988    0.05076    0.03964
 58 H     0.00747    0.02902    0.02529
 59 H    -0.01429   -0.01188    0.00004
 60 H    -0.00435    0.00618   -0.03070
 61 H    -0.02902   -0.06005    0.03372
 62 H    -0.01997   -0.04576   -0.05573
 63 H     0.12530    0.07265    0.12028
 64 H    -0.06826    0.11320    0.00305
 65 O    -0.02280    0.05328   -0.31349
 66 O     0.09854   -0.70056    0.39306
 67 O    -0.00628   -0.02989    0.06775
 68 O     0.05886    0.08171   -0.01597
 69 O    -0.00558   -0.02708   -0.08651
 70 O    -0.01123   -0.13629   -0.00291
 71 O    -0.04124    0.07742    0.13040
 72 O    -0.08578   -0.27764   -0.17049

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   |  CuH   Cu        |  
 |    |    Cu    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     1.165877    1.482706   14.191787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453756    3.704150   14.196044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736434    1.482427   14.196885    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008590    3.709483   14.218962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312424    4.441675   16.297878    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023398    2.212729   16.304248    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716342    4.453510   16.401724    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450819    2.206228   16.290105    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735897    5.925903   14.201644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021194    8.153969   14.198099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302364    5.927097   14.201800    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587713    8.158230   14.194469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585867    6.677590   16.286825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306084    8.905645   16.298714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026959    6.677410   16.294529    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303643    1.479771   14.194635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597853    3.709085   14.203309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172951    4.446988   16.309998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591902    2.218572   16.286913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165242    5.931161   14.191040    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450762    8.145163   14.201456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735289    8.894808   16.280604    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449718    6.665525   16.324890    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163267    8.895662   16.276541    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234417    1.248692   20.032892    ( 0.0000,  0.0000,  0.0000)
  49 H      7.043890    2.114498   19.054126    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867580    2.082843   20.867167    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910736    4.243899   20.009689    ( 0.0000,  0.0000,  0.0000)
  52 H      3.146894    4.740213   17.945616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613572    3.578023   20.067730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991300    4.656590   18.997299    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490653    1.300595   20.779132    ( 0.0000,  0.0000,  0.0000)
  56 H      4.292889    3.308948   20.399585    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475297    5.916344   20.753789    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789029    6.680700   20.962520    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801450    8.813433   20.035777    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003395    8.939546   19.018799    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650197    7.896124   20.417554    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997705    8.552709   18.955640    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682144    5.677831   20.471748    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622920    7.279698   20.538405    ( 0.0000,  0.0000,  0.0000)
  65 O      7.396685    2.118684   19.983817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911923    4.143825   19.886373    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105089    8.763097   19.914688    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905018    2.141693   21.135013    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094418    6.792562   21.059141    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818813    8.836788   19.982005    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106433    4.456887   19.957040    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158432    6.496518   20.834500    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:49  -2.77   +inf  -266.323351    3             
iter:   2  17:59:52  -2.54  -2.22  -266.372093    4             
iter:   3  18:00:55  -2.75  -2.26  -265.851616    3             
iter:   4  18:01:59  -3.78  -2.48  -265.572957    3             
iter:   5  18:03:02  -4.14  -3.15  -265.560414    4             
iter:   6  18:04:06  -4.44  -3.20  -265.557431    3             
iter:   7  18:05:09  -4.87  -3.26  -265.551337    3             
iter:   8  18:06:12  -5.26  -3.59  -265.550295    2             
iter:   9  18:07:16  -5.44  -3.75  -265.550577    2             
iter:  10  18:08:19  -5.84  -3.72  -265.550253    3             
iter:  11  18:09:23  -5.88  -3.94  -265.550272    3             
iter:  12  18:10:26  -6.40  -4.10  -265.550263    2             
iter:  13  18:11:30  -6.73  -4.16  -265.550175    2             
iter:  14  18:12:33  -6.69  -4.32  -265.550128    2             
iter:  15  18:13:36  -6.88  -4.59  -265.550125    2             
iter:  16  18:14:40  -6.99  -4.64  -265.550154    2             
iter:  17  18:15:43  -7.14  -4.63  -265.550125    2             
iter:  18  18:16:47  -7.90  -4.86  -265.550127    2             

Converged after 18 iterations.

Dipole moment: (25.661617, 18.101548, -1.065845) |e|*Ang

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

Kinetic:       -615.382627
Potential:     +461.997601
External:        +0.000000
XC:            -122.856552
Entropy (-ST):   -0.551922
Local:          +10.967413
--------------------------
Free energy:   -265.826088
Extrapolated:  -265.550127

Fermi level: -3.20307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47770    0.23493
  0   295     -3.36766    0.20959
  0   296     -3.32922    0.19482
  0   297     -3.21978    0.13542

  1   294     -3.57782    0.24424
  1   295     -3.48794    0.23631
  1   296     -3.43270    0.22714
  1   297     -3.32172    0.19153



Forces in eV/Ang:
  0 Cu    0.00969   -0.00239    0.04016
  1 Cu    0.00749   -0.00605    0.04312
  2 Cu   -0.01983    0.00094    0.04076
  3 Cu   -0.00754    0.00196    0.04881
  4 Cu    0.02388   -0.00489   -0.03904
  5 Cu    0.00429   -0.01341    0.00983
  6 Cu   -0.01785    0.02335    0.05525
  7 Cu   -0.00268   -0.00168    0.00537
  8 Cu    0.00842    0.00206    0.00944
  9 Cu    0.02460    0.01825    0.02309
 10 Cu   -0.00553    0.01517    0.01581
 11 Cu   -0.04684    0.03238    0.07274
 12 Cu    0.03252    0.00718   -0.03129
 13 Cu    0.00950   -0.00399   -0.04934
 14 Cu   -0.16381    0.09226    0.47082
 15 Cu    0.00001    0.00280   -0.00423
 16 Cu   -0.00371   -0.00049    0.03739
 17 Cu    0.00296    0.02064    0.02763
 18 Cu    0.00203   -0.00317    0.05005
 19 Cu    0.00303    0.01064    0.04694
 20 Cu   -0.00312   -0.00447   -0.00127
 21 Cu    0.01182   -0.01555   -0.01838
 22 Cu   -0.01348   -0.00006   -0.01194
 23 Cu    0.00037   -0.03155    0.02636
 24 Cu   -0.00177   -0.01254    0.00867
 25 Cu   -0.02403   -0.00367    0.00528
 26 Cu   -0.00408    0.00299   -0.00768
 27 Cu    0.02303   -0.00869   -0.01076
 28 Cu    0.00820   -0.01560   -0.01933
 29 Cu    0.00026   -0.00881    0.01183
 30 Cu    0.01172    0.00380    0.05622
 31 Cu    0.00117   -0.01534    0.03621
 32 Cu    0.00339   -0.00021   -0.00664
 33 Cu   -0.00145   -0.00141   -0.04515
 34 Cu   -0.00069    0.00567   -0.00133
 35 Cu    0.01472    0.00705    0.01883
 36 Cu    0.07711   -0.00071    0.07573
 37 Cu   -0.00077   -0.00436   -0.03202
 38 Cu    0.00205   -0.00426    0.05785
 39 Cu   -0.00452    0.00862    0.05173
 40 Cu    0.00116    0.00746   -0.03277
 41 Cu    0.00485   -0.00030   -0.03089
 42 Cu    0.00228    0.00249   -0.03108
 43 Cu    0.02939   -0.01474    0.06153
 44 Cu    0.00836   -0.02335    0.01946
 45 Cu   -0.00652   -0.00197   -0.03118
 46 Cu    0.02894   -0.05483    0.08296
 47 Cu    0.00824   -0.01919   -0.02383
 48 H     0.02601    0.00707    0.01833
 49 H     0.06842   -0.00226    0.23338
 50 H    -0.06651   -0.01451    0.04958
 51 H     0.65895   -0.41719    0.26510
 52 H     0.10992   -0.06812   -1.06498
 53 H    -0.03566   -0.03709    0.02666
 54 H    -0.01146    0.01650   -0.05829
 55 H     0.02253   -0.01806    0.01699
 56 H    -0.42128    0.15634   -0.05965
 57 H    -0.01738    0.05735    0.03948
 58 H     0.05756    0.03297    0.02520
 59 H    -0.05572   -0.01683   -0.00523
 60 H    -0.00579    0.00948   -0.05832
 61 H    -0.02842   -0.05224    0.02278
 62 H    -0.02366   -0.05110   -0.05770
 63 H     0.16150    0.09688    0.14075
 64 H    -0.04013    0.05112    0.01835
 65 O     0.06530    0.03738   -0.28318
 66 O    -0.47684    0.71753   -0.29701
 67 O    -0.01686   -0.03529    0.07736
 68 O     0.13847   -0.01893    0.16281
 69 O    -0.05083   -0.03492   -0.07131
 70 O     0.03338   -0.16178    0.01040
 71 O     0.03715    0.05640    0.11800
 72 O    -0.13979   -0.24501   -0.19481

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   |  CuH   Cu        |  
 |    |    Cu    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     1.165899    1.482709   14.191818    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453815    3.704195   14.196105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736421    1.482464   14.196931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008487    3.709557   14.219126    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312500    4.441690   16.297815    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023422    2.212723   16.304141    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715951    4.453727   16.402882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450820    2.206251   16.290116    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735897    5.925827   14.201712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021190    8.153938   14.198126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302306    5.927089   14.201819    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587703    8.158236   14.194457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585934    6.677561   16.286817    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306106    8.905601   16.298681    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026949    6.677379   16.294573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303641    1.479786   14.194640    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597879    3.709097   14.203352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173128    4.446980   16.310164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591899    2.218560   16.286852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165317    5.931123   14.191202    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450783    8.145115   14.201501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735272    8.894805   16.280543    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449787    6.665399   16.325074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163290    8.895617   16.276498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234419    1.248747   20.032940    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044116    2.114540   19.054615    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867428    2.082848   20.867094    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912285    4.242889   20.010408    ( 0.0000,  0.0000,  0.0000)
  52 H      3.148077    4.739468   17.943981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613464    3.577952   20.067775    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991287    4.656610   18.997104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490653    1.300564   20.779015    ( 0.0000,  0.0000,  0.0000)
  56 H      4.292058    3.308903   20.399675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475282    5.916508   20.753831    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789239    6.680827   20.962580    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801305    8.813521   20.035755    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003369    8.939657   19.018618    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650184    7.896089   20.417586    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997673    8.552708   18.955495    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682538    5.678193   20.472128    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622833    7.279926   20.538426    ( 0.0000,  0.0000,  0.0000)
  65 O      7.396741    2.118797   19.983085    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910605    4.145773   19.885539    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105058    8.763122   19.914896    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905317    2.141758   21.135215    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094349    6.792488   21.058961    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818901    8.836533   19.982018    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106530    4.457025   19.957301    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158080    6.496012   20.834026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:27  -5.32   +inf  -265.558156    3             
iter:   2  18:21:30  -6.10  -3.89  -265.557902    3             
iter:   3  18:22:34  -6.28  -3.95  -265.557851    3             
iter:   4  18:23:37  -6.46  -4.08  -265.557779    3             
iter:   5  18:24:40  -6.56  -4.30  -265.557708    2             
iter:   6  18:25:44  -6.80  -4.49  -265.557721    2             
iter:   7  18:26:47  -7.34  -4.72  -265.557722    2             
iter:   8  18:27:50  -8.08  -4.87  -265.557710    2             

Converged after 8 iterations.

Dipole moment: (25.665753, 18.117532, -1.064255) |e|*Ang

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

Kinetic:       -615.276485
Potential:     +461.911725
External:        +0.000000
XC:            -122.885724
Entropy (-ST):   -0.551910
Local:          +10.968728
--------------------------
Free energy:   -265.833665
Extrapolated:  -265.557710

Fermi level: -3.20169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47634    0.23493
  0   295     -3.36632    0.20960
  0   296     -3.32800    0.19489
  0   297     -3.21845    0.13545

  1   294     -3.57625    0.24423
  1   295     -3.48658    0.23631
  1   296     -3.43140    0.22716
  1   297     -3.32033    0.19152



Forces in eV/Ang:
  0 Cu    0.00979   -0.00243    0.04041
  1 Cu    0.00736   -0.00587    0.04367
  2 Cu   -0.01983    0.00093    0.04087
  3 Cu   -0.00736    0.00196    0.04918
  4 Cu    0.02426   -0.00493   -0.03849
  5 Cu    0.00461   -0.01343    0.00988
  6 Cu   -0.01783    0.02334    0.05544
  7 Cu   -0.00250   -0.00172    0.00566
  8 Cu    0.00792    0.00265    0.00856
  9 Cu    0.02429    0.01877    0.02428
 10 Cu   -0.00491    0.01537    0.01493
 11 Cu   -0.04635    0.03218    0.07178
 12 Cu    0.03127    0.00664   -0.03115
 13 Cu    0.00824   -0.00262   -0.04867
 14 Cu   -0.15546    0.08665    0.45079
 15 Cu    0.00087    0.00392   -0.00390
 16 Cu   -0.00398   -0.00033    0.03802
 17 Cu    0.00283    0.02061    0.02781
 18 Cu    0.00223   -0.00315    0.05033
 19 Cu    0.00301    0.01049    0.04738
 20 Cu   -0.00342   -0.00444   -0.00102
 21 Cu    0.01198   -0.01566   -0.01798
 22 Cu   -0.01360   -0.00021   -0.01146
 23 Cu    0.00014   -0.03159    0.02735
 24 Cu   -0.00160   -0.01257    0.00787
 25 Cu   -0.02395   -0.00371    0.00499
 26 Cu   -0.00463    0.00291   -0.00838
 27 Cu    0.02316   -0.00957   -0.01078
 28 Cu    0.00752   -0.01526   -0.01959
 29 Cu   -0.00014   -0.00943    0.01040
 30 Cu    0.01162    0.00373    0.05647
 31 Cu    0.00111   -0.01528    0.03646
 32 Cu    0.00289    0.00012   -0.00622
 33 Cu   -0.00182   -0.00130   -0.04460
 34 Cu   -0.00084    0.00564   -0.00228
 35 Cu    0.01483    0.00714    0.01815
 36 Cu    0.07575   -0.00149    0.07419
 37 Cu   -0.00045   -0.00333   -0.03286
 38 Cu    0.00212   -0.00419    0.05817
 39 Cu   -0.00438    0.00851    0.05200
 40 Cu    0.00111    0.00719   -0.03232
 41 Cu    0.00521   -0.00020   -0.03066
 42 Cu    0.00225    0.00248   -0.03051
 43 Cu    0.02942   -0.01524    0.06113
 44 Cu    0.00873   -0.02383    0.01849
 45 Cu   -0.00569   -0.00130   -0.02973
 46 Cu    0.02863   -0.05376    0.08061
 47 Cu    0.00812   -0.01897   -0.02299
 48 H     0.02464    0.00929    0.01584
 49 H     0.05151   -0.00273    0.18617
 50 H    -0.05219   -0.01324    0.04467
 51 H     0.55802   -0.39720    0.27110
 52 H     0.10501   -0.06574   -1.04884
 53 H    -0.03153   -0.02679    0.02509
 54 H    -0.00853    0.01285   -0.03943
 55 H     0.02647   -0.00997    0.02029
 56 H    -0.43244    0.20635   -0.09253
 57 H    -0.01370    0.04692    0.03527
 58 H     0.04961    0.03066    0.02371
 59 H    -0.04953   -0.01740   -0.00536
 60 H    -0.00729    0.00839   -0.05046
 61 H    -0.02874   -0.05329    0.02336
 62 H    -0.02199   -0.04792   -0.04376
 63 H     0.13652    0.06358    0.12193
 64 H    -0.03632    0.03869    0.02005
 65 O     0.08152    0.03488   -0.23369
 66 O    -0.36392    0.63300   -0.27253
 67 O    -0.01707   -0.03650    0.06531
 68 O     0.11794   -0.02601    0.15926
 69 O    -0.04996   -0.02331   -0.06464
 70 O     0.02908   -0.15915    0.00584
 71 O     0.01777    0.05028    0.10198
 72 O    -0.11805   -0.19808   -0.17451

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   |  CuH   Cu        |  
 |    |    Cu    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     1.165943    1.482718   14.191879    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453935    3.704288   14.196232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736395    1.482540   14.197022    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008281    3.709704   14.219453    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312650    4.441718   16.297691    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023467    2.212713   16.303930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715187    4.454148   16.405162    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450825    2.206301   16.290142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735894    5.925673   14.201852    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021185    8.153876   14.198179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302190    5.927071   14.201858    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587681    8.158248   14.194432    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586071    6.677500   16.286803    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306147    8.905514   16.298616    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026928    6.677314   16.294657    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303636    1.479815   14.194649    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597932    3.709122   14.203437    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173482    4.446962   16.310493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591894    2.218539   16.286726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165469    5.931047   14.191529    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450827    8.145017   14.201587    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735242    8.894802   16.280423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449925    6.665150   16.325436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163335    8.895527   16.276415    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234417    1.248866   20.033031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044525    2.114627   19.055466    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867161    2.082867   20.866922    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915118    4.240910   20.011878    ( 0.0000,  0.0000,  0.0000)
  52 H      3.150497    4.737943   17.940784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613257    3.577838   20.067860    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991270    4.656640   18.996762    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490659    1.300527   20.778782    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290361    3.308937   20.399768    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475265    5.916810   20.753901    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789641    6.681079   20.962697    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801030    8.813702   20.035711    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003311    8.939880   19.018275    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650160    7.896021   20.417650    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997615    8.552721   18.955243    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683262    5.678835   20.472842    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622668    7.280354   20.538473    ( 0.0000,  0.0000,  0.0000)
  65 O      7.396892    2.119019   19.981744    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908262    4.149460   19.883926    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104996    8.763176   19.915284    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905857    2.141877   21.135598    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094216    6.792371   21.058618    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819065    8.836036   19.982032    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106673    4.457284   19.957780    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157431    6.495126   20.833130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:01  -4.82   +inf  -265.572136    3             
iter:   2  18:33:04  -5.39  -3.55  -265.571321    3             
iter:   3  18:34:07  -5.79  -3.63  -265.570788    3             
iter:   4  18:35:10  -6.06  -3.82  -265.570487    3             
iter:   5  18:36:14  -6.02  -4.07  -265.570311    2             
iter:   6  18:37:17  -6.45  -4.19  -265.570280    2             
iter:   7  18:38:21  -6.89  -4.46  -265.570294    2             
iter:   8  18:39:24  -7.66  -4.55  -265.570281    2             

Converged after 8 iterations.

Dipole moment: (25.674527, 18.148626, -1.062620) |e|*Ang

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

Kinetic:       -615.156935
Potential:     +461.820900
External:        +0.000000
XC:            -122.932308
Entropy (-ST):   -0.551865
Local:          +10.973994
--------------------------
Free energy:   -265.846213
Extrapolated:  -265.570281

Fermi level: -3.19992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47457    0.23493
  0   295     -3.36451    0.20958
  0   296     -3.32640    0.19496
  0   297     -3.21665    0.13543

  1   294     -3.57429    0.24422
  1   295     -3.48485    0.23632
  1   296     -3.42978    0.22719
  1   297     -3.31850    0.19150



Forces in eV/Ang:
  0 Cu    0.00978   -0.00231    0.04191
  1 Cu    0.00750   -0.00585    0.04516
  2 Cu   -0.02003    0.00102    0.04243
  3 Cu   -0.00748    0.00200    0.05075
  4 Cu    0.02425   -0.00480   -0.03699
  5 Cu    0.00441   -0.01356    0.01085
  6 Cu   -0.01790    0.02353    0.05649
  7 Cu   -0.00257   -0.00170    0.00637
  8 Cu    0.00826    0.00233    0.00817
  9 Cu    0.02408    0.01804    0.02401
 10 Cu   -0.00504    0.01506    0.01424
 11 Cu   -0.04547    0.03173    0.07130
 12 Cu    0.03006    0.00655   -0.02776
 13 Cu    0.00725   -0.00156   -0.04494
 14 Cu   -0.13836    0.07746    0.41716
 15 Cu    0.00170    0.00276   -0.00149
 16 Cu   -0.00392   -0.00043    0.03958
 17 Cu    0.00281    0.02071    0.02933
 18 Cu    0.00220   -0.00322    0.05191
 19 Cu    0.00317    0.01048    0.04880
 20 Cu   -0.00316   -0.00439   -0.00043
 21 Cu    0.01183   -0.01592   -0.01662
 22 Cu   -0.01319   -0.00004   -0.01008
 23 Cu    0.00024   -0.03096    0.02750
 24 Cu   -0.00189   -0.01258    0.00769
 25 Cu   -0.02299   -0.00379    0.00506
 26 Cu   -0.00386    0.00229   -0.00826
 27 Cu    0.02234   -0.00941   -0.00813
 28 Cu    0.00729   -0.01522   -0.01706
 29 Cu    0.00106   -0.00940    0.01205
 30 Cu    0.01183    0.00377    0.05780
 31 Cu    0.00110   -0.01538    0.03787
 32 Cu    0.00315    0.00009   -0.00551
 33 Cu   -0.00174   -0.00129   -0.04344
 34 Cu   -0.00105    0.00605   -0.00223
 35 Cu    0.01431    0.00741    0.01813
 36 Cu    0.07021   -0.00241    0.07350
 37 Cu   -0.00030   -0.00302   -0.03087
 38 Cu    0.00207   -0.00423    0.05987
 39 Cu   -0.00452    0.00852    0.05367
 40 Cu    0.00117    0.00697   -0.03080
 41 Cu    0.00491   -0.00031   -0.02946
 42 Cu    0.00201    0.00255   -0.02878
 43 Cu    0.02835   -0.01449    0.05925
 44 Cu    0.00824   -0.02367    0.01813
 45 Cu   -0.00587   -0.00102   -0.02589
 46 Cu    0.02725   -0.04898    0.07919
 47 Cu    0.00861   -0.01906   -0.01969
 48 H     0.02210    0.01274    0.01104
 49 H     0.02154   -0.00428    0.10203
 50 H    -0.02709   -0.01039    0.03599
 51 H     0.36793   -0.35685    0.28111
 52 H     0.09533   -0.06144   -1.01281
 53 H    -0.02424   -0.00880    0.02276
 54 H    -0.00300    0.00661   -0.00559
 55 H     0.03335    0.00462    0.02682
 56 H    -0.44431    0.29121   -0.14817
 57 H    -0.00767    0.02862    0.02802
 58 H     0.03438    0.02586    0.02111
 59 H    -0.03801   -0.01866   -0.00519
 60 H    -0.00961    0.00619   -0.03541
 61 H    -0.02919   -0.05453    0.02421
 62 H    -0.01911   -0.04191   -0.01810
 63 H     0.08955    0.00356    0.08774
 64 H    -0.02984    0.01545    0.02292
 65 O     0.11058    0.03143   -0.14477
 66 O    -0.15313    0.49159   -0.24557
 67 O    -0.01717   -0.03950    0.04048
 68 O     0.07284   -0.02738    0.15084
 69 O    -0.04378   -0.00247   -0.05354
 70 O     0.02018   -0.15522   -0.00691
 71 O    -0.00834    0.03843    0.07144
 72 O    -0.07533   -0.11004   -0.13775

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   |  CuH   Cu        |  
 |    |    Cu    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     1.166010    1.482730   14.191972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454117    3.704430   14.196429    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736357    1.482655   14.197158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007970    3.709929   14.219951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312875    4.441761   16.297513    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023532    2.212704   16.303619    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714080    4.454756   16.408541    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450837    2.206378   16.290191    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735891    5.925438   14.202070    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021175    8.153781   14.198259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302014    5.927043   14.201919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587650    8.158264   14.194393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586279    6.677404   16.286790    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306208    8.905380   16.298524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026896    6.677212   16.294791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303627    1.479862   14.194662    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598010    3.709160   14.203566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174003    4.446929   16.310990    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591886    2.218509   16.286540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165698    5.930932   14.192025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450892    8.144868   14.201716    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735195    8.894800   16.280256    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450131    6.664785   16.325982    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163407    8.895389   16.276301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234398    1.249066   20.033152    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045039    2.114758   19.056427    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866848    2.082917   20.866605    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918701    4.238035   20.014186    ( 0.0000,  0.0000,  0.0000)
  52 H      3.154274    4.735555   17.936109    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612966    3.577738   20.067979    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991267    4.656659   18.996366    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490689    1.300537   20.778433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287713    3.309315   20.399681    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475266    5.917202   20.753975    ( 0.0000,  0.0000,  0.0000)
  58 H      6.790206    6.681451   20.962865    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800654    8.813986   20.035643    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003212    8.940222   19.017804    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650126    7.895919   20.417750    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997540    8.552777   18.954959    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684186    5.679593   20.473804    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622442    7.280929   20.538553    ( 0.0000,  0.0000,  0.0000)
  65 O      7.397229    2.119344   19.980040    ( 0.0000,  0.0000,  0.0000)
  66 O      3.905504    4.154528   19.881563    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104901    8.763256   19.915784    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906505    2.142065   21.136126    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094037    6.792276   21.058135    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819284    8.835301   19.982006    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106778    4.457637   19.958394    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156601    6.494125   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  18:45:44  -4.55   +inf  -265.586714    3             
iter:   2  18:46:47  -5.66  -3.51  -265.585184    3             
iter:   3  18:47:51  -5.52  -3.73  -265.584842    3             
iter:   4  18:48:54  -5.84  -3.91  -265.584983    2             
iter:   5  18:49:57  -6.05  -3.77  -265.584467    2             
iter:   6  18:51:00  -6.12  -4.14  -265.584456    2             
iter:   7  18:52:04  -6.86  -4.41  -265.584453    2             
iter:   8  18:53:07  -7.39  -4.48  -265.584418    2             
iter:   9  18:54:10  -6.90  -4.56  -265.584402    2             
iter:  10  18:55:13  -7.94  -4.85  -265.584404    2             

Converged after 10 iterations.

Dipole moment: (25.688757, 18.194323, -1.057810) |e|*Ang

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

Kinetic:       -614.685390
Potential:     +461.430148
External:        +0.000000
XC:            -123.021589
Entropy (-ST):   -0.551826
Local:          +10.968341
--------------------------
Free energy:   -265.860316
Extrapolated:  -265.584404

Fermi level: -3.19682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47142    0.23492
  0   295     -3.36136    0.20957
  0   296     -3.32370    0.19514
  0   297     -3.21351    0.13541

  1   294     -3.57108    0.24421
  1   295     -3.48172    0.23632
  1   296     -3.42690    0.22724
  1   297     -3.31528    0.19145



Forces in eV/Ang:
  0 Cu    0.00964   -0.00244    0.04007
  1 Cu    0.00735   -0.00537    0.04345
  2 Cu   -0.01978    0.00090    0.04054
  3 Cu   -0.00739    0.00238    0.04896
  4 Cu    0.02458   -0.00471   -0.03777
  5 Cu    0.00463   -0.01352    0.01083
  6 Cu   -0.01817    0.02417    0.05659
  7 Cu   -0.00281   -0.00156    0.00644
  8 Cu    0.00784    0.00195    0.00670
  9 Cu    0.02294    0.01717    0.02300
 10 Cu   -0.00475    0.01363    0.01171
 11 Cu   -0.04431    0.03097    0.06907
 12 Cu    0.02911    0.00655   -0.02917
 13 Cu    0.00755   -0.00127   -0.04742
 14 Cu   -0.11979    0.06853    0.37197
 15 Cu    0.00069    0.00340   -0.00417
 16 Cu   -0.00407   -0.00038    0.03783
 17 Cu    0.00284    0.02025    0.02741
 18 Cu    0.00214   -0.00308    0.05001
 19 Cu    0.00300    0.01002    0.04698
 20 Cu   -0.00337   -0.00475   -0.00097
 21 Cu    0.01203   -0.01613   -0.01767
 22 Cu   -0.01308   -0.00002   -0.00977
 23 Cu    0.00025   -0.02959    0.02683
 24 Cu   -0.00173   -0.01174    0.00626
 25 Cu   -0.02128   -0.00290    0.00319
 26 Cu   -0.00385    0.00218   -0.00909
 27 Cu    0.02219   -0.00883   -0.01120
 28 Cu    0.00771   -0.01480   -0.02097
 29 Cu    0.00067   -0.00941    0.01021
 30 Cu    0.01173    0.00365    0.05604
 31 Cu    0.00116   -0.01493    0.03595
 32 Cu    0.00317    0.00043   -0.00581
 33 Cu   -0.00181   -0.00100   -0.04376
 34 Cu   -0.00088    0.00558   -0.00388
 35 Cu    0.01438    0.00713    0.01615
 36 Cu    0.06654   -0.00331    0.06966
 37 Cu    0.00046   -0.00381   -0.03380
 38 Cu    0.00226   -0.00418    0.05801
 39 Cu   -0.00438    0.00810    0.05176
 40 Cu    0.00127    0.00633   -0.03063
 41 Cu    0.00503   -0.00053   -0.02989
 42 Cu    0.00175    0.00263   -0.02970
 43 Cu    0.02671   -0.01374    0.05619
 44 Cu    0.00813   -0.02324    0.01654
 45 Cu   -0.00509   -0.00248   -0.03021
 46 Cu    0.02669   -0.04608    0.07503
 47 Cu    0.00767   -0.01876   -0.02385
 48 H     0.01977    0.01517    0.00559
 49 H    -0.01442   -0.00741    0.00043
 50 H     0.00147   -0.00604    0.02670
 51 H     0.11956   -0.29749    0.28785
 52 H     0.07954   -0.05366   -0.95992
 53 H    -0.01589    0.01230    0.02039
 54 H     0.00431   -0.00014    0.03350
 55 H     0.04169    0.02239    0.03675
 56 H    -0.44311    0.39549   -0.21711
 57 H    -0.00118    0.00669    0.01968
 58 H     0.01268    0.01897    0.01807
 59 H    -0.02253   -0.02116   -0.00425
 60 H    -0.01184    0.00252   -0.01637
 61 H    -0.02979   -0.05562    0.02536
 62 H    -0.01571   -0.03489    0.01288
 63 H     0.02847   -0.06946    0.04408
 64 H    -0.02333   -0.01348    0.02559
 65 O     0.14872    0.02850   -0.01603
 66 O     0.15056    0.29911   -0.20548
 67 O    -0.01708   -0.04554    0.00643
 68 O     0.01541   -0.04097    0.14698
 69 O    -0.02540    0.02674   -0.03780
 70 O     0.00289   -0.15121   -0.02605
 71 O    -0.03205    0.02045    0.02994
 72 O    -0.01021    0.01611   -0.08493

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   |  CuH   Cu        |  
 |    |    Cu    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     1.166102    1.482746   14.192093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454365    3.704623   14.196700    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736304    1.482809   14.197335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007548    3.710235   14.220627    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313176    4.441819   16.297271    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023619    2.212697   16.303189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712664    4.455539   16.412978    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450852    2.206489   16.290258    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735886    5.925119   14.202372    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021163    8.153651   14.198364    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301780    5.927008   14.201996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587608    8.158284   14.194336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586567    6.677272   16.286770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306293    8.905195   16.298390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026851    6.677069   16.294975    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303614    1.479926   14.194674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598115    3.709213   14.203736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174695    4.446876   16.311656    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591878    2.218466   16.286276    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166006    5.930776   14.192696    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450982    8.144665   14.201886    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735135    8.894793   16.280019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450410    6.664305   16.326712    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163503    8.895200   16.276137    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234348    1.249367   20.033286    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045539    2.114930   19.057134    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866582    2.083029   20.866082    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922182    4.234399   20.017444    ( 0.0000,  0.0000,  0.0000)
  52 H      3.159553    4.732199   17.930076    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612611    3.577732   20.068125    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991309    4.656639   18.996054    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490766    1.300675   20.777984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.284031    3.310456   20.399122    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475312    5.917614   20.754018    ( 0.0000,  0.0000,  0.0000)
  58 H      6.790872    6.681933   20.963079    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800222    8.814381   20.035552    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003058    8.940683   19.017264    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650083    7.895783   20.417892    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997459    8.552911   18.954752    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685105    5.680215   20.474876    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622173    7.281561   20.538679    ( 0.0000,  0.0000,  0.0000)
  65 O      7.397900    2.119771   19.978409    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903419    4.160365   19.878526    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104770    8.763351   19.916284    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907052    2.142293   21.136772    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093881    6.792313   21.057557    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819500    8.834329   19.981866    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106754    4.458026   19.959002    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155813    6.493466   20.830507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:01  -4.37   +inf  -265.607741    3             
iter:   2  19:01:04  -4.63  -3.24  -265.603894    3             
iter:   3  19:02:07  -5.20  -3.33  -265.599520    3             
iter:   4  19:03:10  -5.61  -3.67  -265.598700    3             
iter:   5  19:04:14  -5.70  -3.98  -265.598526    2             
iter:   6  19:05:17  -6.27  -3.99  -265.598366    2             
iter:   7  19:06:20  -6.26  -4.29  -265.598423    2             
iter:   8  19:07:23  -7.12  -4.46  -265.598403    2             
iter:   9  19:08:27  -6.46  -4.43  -265.598385    2             
iter:  10  19:09:30  -7.94  -4.74  -265.598370    2             

Converged after 10 iterations.

Dipole moment: (25.706304, 18.256007, -1.055662) |e|*Ang

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

Kinetic:       -614.564947
Potential:     +461.348653
External:        +0.000000
XC:            -123.073951
Entropy (-ST):   -0.551737
Local:          +10.967742
--------------------------
Free energy:   -265.874239
Extrapolated:  -265.598370

Fermi level: -3.19510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46978    0.23493
  0   295     -3.35956    0.20954
  0   296     -3.32233    0.19529
  0   297     -3.21167    0.13533

  1   294     -3.56916    0.24420
  1   295     -3.48009    0.23633
  1   296     -3.42546    0.22729
  1   297     -3.31342    0.19138



Forces in eV/Ang:
  0 Cu    0.00948   -0.00255    0.03959
  1 Cu    0.00727   -0.00483    0.04319
  2 Cu   -0.01968    0.00079    0.04003
  3 Cu   -0.00736    0.00272    0.04862
  4 Cu    0.02505   -0.00442   -0.03647
  5 Cu    0.00480   -0.01357    0.01180
  6 Cu   -0.01846    0.02501    0.05802
  7 Cu   -0.00294   -0.00136    0.00750
  8 Cu    0.00746    0.00171    0.00678
  9 Cu    0.02210    0.01596    0.02324
 10 Cu   -0.00415    0.01273    0.01093
 11 Cu   -0.04232    0.02989    0.06803
 12 Cu    0.02736    0.00614   -0.02602
 13 Cu    0.00699   -0.00062   -0.04339
 14 Cu   -0.08828    0.05165    0.30286
 15 Cu    0.00107    0.00157   -0.00218
 16 Cu   -0.00418   -0.00024    0.03770
 17 Cu    0.00285    0.01988    0.02695
 18 Cu    0.00212   -0.00295    0.04968
 19 Cu    0.00299    0.00954    0.04662
 20 Cu   -0.00339   -0.00519   -0.00040
 21 Cu    0.01224   -0.01660   -0.01670
 22 Cu   -0.01276    0.00005   -0.00791
 23 Cu    0.00074   -0.02848    0.02751
 24 Cu   -0.00151   -0.01106    0.00652
 25 Cu   -0.01934   -0.00267    0.00330
 26 Cu   -0.00367    0.00161   -0.00803
 27 Cu    0.02085   -0.00785   -0.00880
 28 Cu    0.00770   -0.01438   -0.01848
 29 Cu    0.00251   -0.00847    0.01122
 30 Cu    0.01178    0.00348    0.05555
 31 Cu    0.00122   -0.01450    0.03540
 32 Cu    0.00315    0.00078   -0.00496
 33 Cu   -0.00197   -0.00053   -0.04250
 34 Cu   -0.00109    0.00577   -0.00333
 35 Cu    0.01360    0.00709    0.01578
 36 Cu    0.05765   -0.00512    0.06618
 37 Cu    0.00063   -0.00438   -0.03112
 38 Cu    0.00237   -0.00403    0.05782
 39 Cu   -0.00438    0.00769    0.05145
 40 Cu    0.00134    0.00534   -0.02895
 41 Cu    0.00501   -0.00094   -0.02894
 42 Cu    0.00129    0.00276   -0.02848
 43 Cu    0.02433   -0.01292    0.05327
 44 Cu    0.00774   -0.02269    0.01620
 45 Cu   -0.00422   -0.00240   -0.02618
 46 Cu    0.02443   -0.03797    0.07125
 47 Cu    0.00707   -0.01836   -0.02036
 48 H     0.02166    0.01176    0.00018
 49 H    -0.04465   -0.01004   -0.08568
 50 H     0.02011   -0.00007    0.01976
 51 H    -0.09879   -0.23636    0.28788
 52 H     0.05768   -0.04331   -0.88634
 53 H    -0.00912    0.03132    0.01808
 54 H     0.01127   -0.00622    0.06903
 55 H     0.04963    0.03868    0.04655
 56 H    -0.42808    0.49382   -0.28392
 57 H     0.00440   -0.01234    0.01201
 58 H    -0.01270    0.01276    0.01413
 59 H    -0.00491   -0.02377   -0.00401
 60 H    -0.01444   -0.00095    0.00283
 61 H    -0.03016   -0.05598    0.02558
 62 H    -0.01268   -0.02854    0.04069
 63 H    -0.02813   -0.13515    0.00354
 64 H    -0.02303   -0.03367    0.02437
 65 O     0.17229    0.03045    0.08239
 66 O     0.38692    0.11655   -0.17273
 67 O    -0.01615   -0.04907   -0.02191
 68 O    -0.03102   -0.05012    0.13672
 69 O    -0.00686    0.04881   -0.02244
 70 O    -0.01377   -0.14454   -0.04315
 71 O    -0.05494    0.00577   -0.00225
 72 O     0.05306    0.11664   -0.03304

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   |  CuH   Cu        |  
 |    |    Cu    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     1.166217    1.482764   14.192241    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454672    3.704859   14.197043    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736242    1.482995   14.197548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007027    3.710615   14.221467    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313543    4.441891   16.296980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023725    2.212694   16.302663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711072    4.456421   16.418175    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450872    2.206625   16.290349    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735881    5.924724   14.202757    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021148    8.153492   14.198493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301498    5.926967   14.202089    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587556    8.158305   14.194266    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586924    6.677111   16.286751    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306401    8.904965   16.298225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026799    6.676890   16.295209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303597    1.480006   14.194687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598244    3.709278   14.203941    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175511    4.446799   16.312465    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591872    2.218409   16.285949    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166381    5.930586   14.193521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451093    8.144413   14.202092    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735064    8.894782   16.279731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450749    6.663747   16.327600    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163620    8.894964   16.275939    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234278    1.249748   20.033411    ( 0.0000,  0.0000,  0.0000)
  49 H      7.045911    2.115130   19.057273    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866423    2.083236   20.865338    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924724    4.230286   20.021603    ( 0.0000,  0.0000,  0.0000)
  52 H      3.166175    4.727962   17.923032    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612222    3.577885   20.068288    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991421    4.656561   18.995960    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490914    1.301014   20.777480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.279414    3.312743   20.397804    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475422    5.917970   20.754005    ( 0.0000,  0.0000,  0.0000)
  58 H      6.791535    6.682492   20.963319    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799808    8.814865   20.035441    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002844    8.941241   19.016733    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650029    7.895612   20.418075    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997386    8.553142   18.954729    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685799    5.680454   20.475891    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621863    7.282167   20.538843    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398975    2.120297   19.977230    ( 0.0000,  0.0000,  0.0000)
  66 O      3.902900    4.166160   19.874985    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104607    8.763442   19.916674    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907319    2.142537   21.137477    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093815    6.792558   21.056949    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819649    8.833155   19.981556    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106515    4.458395   19.959483    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155308    6.493513   20.829154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:17  -4.36   +inf  -265.618835    3             
iter:   2  19:15:20  -4.97  -3.40  -265.615439    3             
iter:   3  19:16:23  -5.42  -3.48  -265.613622    3             
iter:   4  19:17:26  -5.56  -3.73  -265.612904    3             
iter:   5  19:18:29  -5.78  -4.01  -265.612755    3             
iter:   6  19:19:32  -6.12  -4.10  -265.612637    2             
iter:   7  19:20:35  -6.51  -4.37  -265.612692    2             
iter:   8  19:21:39  -6.99  -4.46  -265.612679    2             
iter:   9  19:22:42  -6.65  -4.43  -265.612639    2             
iter:  10  19:23:45  -7.63  -4.68  -265.612634    2             

Converged after 10 iterations.

Dipole moment: (25.725189, 18.332455, -1.054919) |e|*Ang

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

Kinetic:       -614.426066
Potential:     +461.239436
External:        +0.000000
XC:            -123.114659
Entropy (-ST):   -0.551649
Local:          +10.964480
--------------------------
Free energy:   -265.888458
Extrapolated:  -265.612634

Fermi level: -3.19444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46923    0.23495
  0   295     -3.35884    0.20952
  0   296     -3.32207    0.19546
  0   297     -3.21093    0.13528

  1   294     -3.56828    0.24419
  1   295     -3.47953    0.23634
  1   296     -3.42513    0.22736
  1   297     -3.31260    0.19131



Forces in eV/Ang:
  0 Cu    0.00944   -0.00265    0.04004
  1 Cu    0.00723   -0.00452    0.04374
  2 Cu   -0.01976    0.00078    0.04049
  3 Cu   -0.00743    0.00287    0.04907
  4 Cu    0.02543   -0.00460   -0.03568
  5 Cu    0.00484   -0.01377    0.01227
  6 Cu   -0.01859    0.02519    0.05846
  7 Cu   -0.00281   -0.00150    0.00800
  8 Cu    0.00727    0.00148    0.00542
  9 Cu    0.02115    0.01521    0.02493
 10 Cu   -0.00391    0.01173    0.00899
 11 Cu   -0.04078    0.02877    0.06649
 12 Cu    0.02398    0.00623   -0.02224
 13 Cu    0.00490    0.00212   -0.03944
 14 Cu   -0.05139    0.03225    0.21635
 15 Cu    0.00194    0.00250   -0.00051
 16 Cu   -0.00433   -0.00005    0.03814
 17 Cu    0.00279    0.01972    0.02727
 18 Cu    0.00220   -0.00288    0.04988
 19 Cu    0.00306    0.00926    0.04706
 20 Cu   -0.00339   -0.00494   -0.00061
 21 Cu    0.01238   -0.01675   -0.01652
 22 Cu   -0.01230    0.00039   -0.00667
 23 Cu    0.00040   -0.02734    0.02968
 24 Cu   -0.00146   -0.01050    0.00534
 25 Cu   -0.01728   -0.00202    0.00291
 26 Cu   -0.00322    0.00098   -0.00845
 27 Cu    0.02058   -0.00833   -0.00674
 28 Cu    0.00762   -0.01447   -0.01755
 29 Cu    0.00232   -0.00969    0.01238
 30 Cu    0.01190    0.00334    0.05591
 31 Cu    0.00132   -0.01437    0.03564
 32 Cu    0.00299    0.00095   -0.00453
 33 Cu   -0.00218   -0.00059   -0.04169
 34 Cu   -0.00114    0.00558   -0.00485
 35 Cu    0.01349    0.00694    0.01451
 36 Cu    0.05009   -0.00657    0.06156
 37 Cu    0.00192   -0.00379   -0.02807
 38 Cu    0.00241   -0.00393    0.05808
 39 Cu   -0.00439    0.00744    0.05186
 40 Cu    0.00124    0.00483   -0.02751
 41 Cu    0.00516   -0.00091   -0.02846
 42 Cu    0.00074    0.00309   -0.02776
 43 Cu    0.02260   -0.01209    0.05016
 44 Cu    0.00732   -0.02239    0.01480
 45 Cu   -0.00389   -0.00326   -0.02349
 46 Cu    0.02263   -0.03102    0.06649
 47 Cu    0.00717   -0.01835   -0.01857
 48 H     0.02806    0.00192   -0.00344
 49 H    -0.05765   -0.01211   -0.12504
 50 H     0.02056    0.00692    0.01907
 51 H    -0.21549   -0.17583    0.26739
 52 H     0.02936   -0.02955   -0.79628
 53 H    -0.00676    0.04141    0.01686
 54 H     0.01687   -0.00897    0.08851
 55 H     0.05485    0.04805    0.05552
 56 H    -0.38563    0.56110   -0.33263
 57 H     0.00669   -0.02234    0.00765
 58 H    -0.03680    0.00819    0.01038
 59 H     0.01086   -0.02700   -0.00398
 60 H    -0.01616   -0.00428    0.01678
 61 H    -0.03049   -0.05576    0.02512
 62 H    -0.01110   -0.02535    0.05635
 63 H    -0.06406   -0.16818   -0.02185
 64 H    -0.03064   -0.03980    0.01853
 65 O     0.17156    0.03845    0.12866
 66 O     0.48056   -0.01977   -0.13659
 67 O    -0.01406   -0.05066   -0.03701
 68 O    -0.05162   -0.06086    0.12695
 69 O     0.01470    0.05911   -0.01028
 70 O    -0.02996   -0.13780   -0.05452
 71 O    -0.06199   -0.00386   -0.01759
 72 O     0.10217    0.16509    0.00632

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   |  CuH   Cu        |  
 |    |    Cu    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     1.166350    1.482783   14.192407    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455028    3.705131   14.197456    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736171    1.483206   14.197782    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006428    3.711053   14.222443    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313952    4.441975   16.296659    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023838    2.212705   16.302066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709469    4.457316   16.423719    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450899    2.206786   16.290466    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735874    5.924267   14.203224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021131    8.153310   14.198637    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301183    5.926922   14.202193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587497    8.158325   14.194182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587339    6.676924   16.286739    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306527    8.904696   16.298035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026741    6.676675   16.295490    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303575    1.480101   14.194694    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598391    3.709354   14.204173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176406    4.446696   16.313381    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591871    2.218341   16.285577    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166805    5.930369   14.194463    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451220    8.144119   14.202323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734985    8.894764   16.279410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451131    6.663150   16.328605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163756    8.894690   16.275717    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234222    1.250158   20.033515    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046114    2.115340   19.056774    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866348    2.083559   20.864420    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926007    4.225998   20.026454    ( 0.0000,  0.0000,  0.0000)
  52 H      3.173781    4.723053   17.915387    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611814    3.578214   20.068464    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991615    4.656422   18.996136    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491143    1.301575   20.776978    ( 0.0000,  0.0000,  0.0000)
  56 H      4.274128    3.316352   20.395576    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475591    5.918237   20.753930    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792094    6.683095   20.963569    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799471    8.815400   20.035314    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002571    8.941858   19.016272    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649958    7.895403   20.418293    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997322    8.553455   18.954925    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686157    5.680219   20.476749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621488    7.282715   20.539019    ( 0.0000,  0.0000,  0.0000)
  65 O      7.400403    2.120933   19.976629    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904125    4.171313   19.871163    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104424    8.763514   19.916909    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907262    2.142753   21.138194    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093905    6.793022   21.056364    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819678    8.831819   19.981056    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106059    4.458709   19.959799    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155236    6.494349   20.827992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:33  -4.42   +inf  -265.631201    3             
iter:   2  19:29:36  -5.29  -3.54  -265.629067    3             
iter:   3  19:30:39  -5.67  -3.61  -265.628293    2             
iter:   4  19:31:42  -5.66  -3.80  -265.627870    3             
iter:   5  19:32:45  -5.95  -4.04  -265.627685    3             
iter:   6  19:33:49  -6.11  -4.17  -265.627602    2             
iter:   7  19:34:52  -6.65  -4.38  -265.627647    2             
iter:   8  19:35:55  -6.94  -4.45  -265.627615    2             
iter:   9  19:36:58  -6.98  -4.49  -265.627581    2             
iter:  10  19:38:01  -7.64  -4.79  -265.627581    2             

Converged after 10 iterations.

Dipole moment: (25.740326, 18.422452, -1.055563) |e|*Ang

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

Kinetic:       -614.330369
Potential:     +461.151250
External:        +0.000000
XC:            -123.134722
Entropy (-ST):   -0.551554
Local:          +10.962037
--------------------------
Free energy:   -265.903358
Extrapolated:  -265.627581

Fermi level: -3.19515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47000    0.23496
  0   295     -3.35944    0.20948
  0   296     -3.32318    0.19563
  0   297     -3.21154    0.13522

  1   294     -3.56891    0.24419
  1   295     -3.48029    0.23635
  1   296     -3.42618    0.22743
  1   297     -3.31311    0.19122



Forces in eV/Ang:
  0 Cu    0.00944   -0.00262    0.03987
  1 Cu    0.00731   -0.00468    0.04369
  2 Cu   -0.01998    0.00087    0.04046
  3 Cu   -0.00754    0.00259    0.04895
  4 Cu    0.02573   -0.00488   -0.03492
  5 Cu    0.00486   -0.01406    0.01233
  6 Cu   -0.01889    0.02524    0.05865
  7 Cu   -0.00282   -0.00171    0.00778
  8 Cu    0.00781    0.00148    0.00335
  9 Cu    0.02008    0.01449    0.02623
 10 Cu   -0.00404    0.01095    0.00654
 11 Cu   -0.03919    0.02775    0.06405
 12 Cu    0.02076    0.00655   -0.02040
 13 Cu    0.00230    0.00497   -0.03735
 14 Cu   -0.01020    0.01089    0.11211
 15 Cu    0.00304    0.00331   -0.00117
 16 Cu   -0.00442   -0.00000    0.03790
 17 Cu    0.00268    0.02003    0.02699
 18 Cu    0.00226   -0.00289    0.04950
 19 Cu    0.00322    0.00946    0.04685
 20 Cu   -0.00342   -0.00446   -0.00153
 21 Cu    0.01226   -0.01690   -0.01632
 22 Cu   -0.01165    0.00087   -0.00545
 23 Cu   -0.00024   -0.02601    0.03157
 24 Cu   -0.00202   -0.01034    0.00362
 25 Cu   -0.01529   -0.00163    0.00229
 26 Cu   -0.00226   -0.00012   -0.00962
 27 Cu    0.02041   -0.00946   -0.00696
 28 Cu    0.00715   -0.01466   -0.01852
 29 Cu    0.00200   -0.01109    0.01142
 30 Cu    0.01210    0.00329    0.05570
 31 Cu    0.00136   -0.01473    0.03521
 32 Cu    0.00299    0.00102   -0.00509
 33 Cu   -0.00214   -0.00089   -0.04117
 34 Cu   -0.00153    0.00582   -0.00728
 35 Cu    0.01358    0.00720    0.01294
 36 Cu    0.04255   -0.00779    0.05418
 37 Cu    0.00354   -0.00263   -0.02642
 38 Cu    0.00242   -0.00394    0.05773
 39 Cu   -0.00445    0.00766    0.05171
 40 Cu    0.00128    0.00450   -0.02641
 41 Cu    0.00519   -0.00074   -0.02826
 42 Cu    0.00029    0.00354   -0.02689
 43 Cu    0.02130   -0.01142    0.04674
 44 Cu    0.00705   -0.02240    0.01309
 45 Cu   -0.00409   -0.00428   -0.02324
 46 Cu    0.02088   -0.02424    0.05941
 47 Cu    0.00822   -0.01847   -0.01911
 48 H     0.03788   -0.01237   -0.00493
 49 H    -0.05041   -0.01313   -0.10977
 50 H     0.00255    0.01387    0.02508
 51 H    -0.20253   -0.11962    0.22338
 52 H    -0.00466   -0.01278   -0.69255
 53 H    -0.00973    0.04051    0.01686
 54 H     0.02019   -0.00795    0.08869
 55 H     0.05629    0.04791    0.06217
 56 H    -0.31757    0.58416   -0.35471
 57 H     0.00551   -0.02173    0.00706
 58 H    -0.05454    0.00648    0.00728
 59 H     0.02159   -0.03054   -0.00446
 60 H    -0.01679   -0.00693    0.02248
 61 H    -0.03077   -0.05508    0.02394
 62 H    -0.01134   -0.02594    0.05658
 63 H    -0.07072   -0.15838   -0.02646
 64 H    -0.04428   -0.03141    0.00919
 65 O     0.14558    0.04983    0.11129
 66 O     0.39448   -0.08900   -0.08786
 67 O    -0.01108   -0.04901   -0.03506
 68 O    -0.04308   -0.06931    0.11936
 69 O     0.03256    0.05491   -0.00275
 70 O    -0.04131   -0.13152   -0.05667
 71 O    -0.05270   -0.00649   -0.01191
 72 O     0.12415    0.14702    0.02471

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     1.166501    1.482804   14.192579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455424    3.705433   14.197937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736093    1.483436   14.198025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005760    3.711542   14.223535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314387    4.442071   16.296317    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023948    2.212740   16.301411    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708006    4.458145   16.429205    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450938    2.206972   16.290600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735865    5.923757   14.203772    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021110    8.153106   14.198788    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300845    5.926877   14.202304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587437    8.158341   14.194080    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587803    6.676709   16.286730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306668    8.904392   16.297817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026676    6.676424   16.295809    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303548    1.480210   14.194685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598557    3.709441   14.204423    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177343    4.446566   16.314364    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591881    2.218268   16.285168    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167269    5.930131   14.195496    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451362    8.143787   14.202571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734899    8.894735   16.279056    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451546    6.662541   16.329690    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163911    8.894380   16.275470    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234223    1.250533   20.033592    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046187    2.115548   19.055774    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866271    2.084017   20.863395    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926233    4.221764   20.031752    ( 0.0000,  0.0000,  0.0000)
  52 H      3.182032    4.717670   17.907461    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611378    3.578693   20.068655    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991893    4.656235   18.996564    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491454    1.302347   20.776524    ( 0.0000,  0.0000,  0.0000)
  56 H      4.268459    3.321320   20.392375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475806    5.918421   20.753807    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792482    6.683723   20.963813    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799248    8.815947   20.035173    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002246    8.942504   19.015902    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649864    7.895150   20.418543    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997262    8.553821   18.955321    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686191    5.679579   20.477443    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621001    7.283225   20.539175    ( 0.0000,  0.0000,  0.0000)
  65 O      7.402062    2.121706   19.976487    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906602    4.175565   19.867290    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104231    8.763556   19.917009    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906948    2.142906   21.138910    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094194    6.793665   21.055829    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819555    8.830340   19.980381    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105441    4.458968   19.959993    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155637    6.495806   20.827072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:54  -4.43   +inf  -265.645542    2             
iter:   2  19:44:57  -5.07  -3.45  -265.643952    3             
iter:   3  19:46:00  -5.71  -3.51  -265.642448    2             
iter:   4  19:47:04  -5.61  -3.81  -265.642151    2             
iter:   5  19:48:07  -5.93  -4.01  -265.641856    3             
iter:   6  19:49:10  -6.08  -4.15  -265.641786    3             
iter:   7  19:50:14  -6.51  -4.31  -265.641833    2             
iter:   8  19:51:17  -7.16  -4.44  -265.641801    2             
iter:   9  19:52:20  -6.77  -4.50  -265.641756    2             
iter:  10  19:53:24  -7.75  -4.79  -265.641759    2             

Converged after 10 iterations.

Dipole moment: (25.746567, 18.525587, -1.057983) |e|*Ang

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

Kinetic:       -614.308390
Potential:     +461.118651
External:        +0.000000
XC:            -123.137814
Entropy (-ST):   -0.551436
Local:          +10.961512
--------------------------
Free energy:   -265.917477
Extrapolated:  -265.641759

Fermi level: -3.19714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47203    0.23496
  0   295     -3.36125    0.20942
  0   296     -3.32553    0.19578
  0   297     -3.21333    0.13509

  1   294     -3.57100    0.24419
  1   295     -3.48234    0.23636
  1   296     -3.42851    0.22750
  1   297     -3.31489    0.19112



Forces in eV/Ang:
  0 Cu    0.00928   -0.00264    0.03951
  1 Cu    0.00728   -0.00461    0.04366
  2 Cu   -0.01996    0.00083    0.04029
  3 Cu   -0.00756    0.00251    0.04883
  4 Cu    0.02609   -0.00463   -0.03338
  5 Cu    0.00503   -0.01425    0.01304
  6 Cu   -0.01945    0.02607    0.06003
  7 Cu   -0.00311   -0.00167    0.00825
  8 Cu    0.00802    0.00130    0.00235
  9 Cu    0.01758    0.01258    0.02504
 10 Cu   -0.00378    0.00925    0.00450
 11 Cu   -0.03526    0.02558    0.05920
 12 Cu    0.01918    0.00621   -0.01848
 13 Cu    0.00127    0.00535   -0.03462
 14 Cu    0.03505   -0.01265   -0.00311
 15 Cu    0.00370    0.00201   -0.00142
 16 Cu   -0.00451    0.00003    0.03796
 17 Cu    0.00268    0.02013    0.02676
 18 Cu    0.00217   -0.00285    0.04934
 19 Cu    0.00327    0.00942    0.04669
 20 Cu   -0.00359   -0.00466   -0.00172
 21 Cu    0.01206   -0.01728   -0.01513
 22 Cu   -0.01103    0.00123   -0.00324
 23 Cu   -0.00027   -0.02298    0.03067
 24 Cu   -0.00221   -0.00975    0.00288
 25 Cu   -0.01245   -0.00116    0.00142
 26 Cu   -0.00159   -0.00112   -0.00946
 27 Cu    0.01904   -0.00914   -0.00782
 28 Cu    0.00668   -0.01380   -0.01899
 29 Cu    0.00334   -0.01061    0.01103
 30 Cu    0.01226    0.00317    0.05543
 31 Cu    0.00141   -0.01481    0.03479
 32 Cu    0.00313    0.00129   -0.00508
 33 Cu   -0.00194   -0.00061   -0.03990
 34 Cu   -0.00201    0.00633   -0.00786
 35 Cu    0.01280    0.00740    0.01189
 36 Cu    0.03333   -0.00955    0.04645
 37 Cu    0.00409   -0.00281   -0.02458
 38 Cu    0.00256   -0.00387    0.05765
 39 Cu   -0.00450    0.00767    0.05162
 40 Cu    0.00156    0.00357   -0.02474
 41 Cu    0.00512   -0.00126   -0.02738
 42 Cu   -0.00003    0.00383   -0.02536
 43 Cu    0.01856   -0.01048    0.04235
 44 Cu    0.00664   -0.02182    0.01193
 45 Cu   -0.00356   -0.00442   -0.02303
 46 Cu    0.01856   -0.01605    0.05244
 47 Cu    0.00851   -0.01760   -0.01935
 48 H     0.04851   -0.02645   -0.00456
 49 H    -0.02725   -0.01307   -0.05301
 50 H    -0.02733    0.01973    0.03578
 51 H    -0.08923   -0.06935    0.16236
 52 H    -0.04268    0.00608   -0.57788
 53 H    -0.01742    0.03025    0.01777
 54 H     0.02126   -0.00382    0.07257
 55 H     0.05388    0.03853    0.06583
 56 H    -0.23166    0.56154   -0.34919
 57 H     0.00187   -0.01267    0.00913
 58 H    -0.06207    0.00810    0.00506
 59 H     0.02516   -0.03418   -0.00558
 60 H    -0.01645   -0.00860    0.01943
 61 H    -0.03122   -0.05457    0.02237
 62 H    -0.01326   -0.02960    0.04314
 63 H    -0.05024   -0.11114   -0.01266
 64 H    -0.05877   -0.01453   -0.00078
 65 O     0.10786    0.05888    0.05113
 66 O     0.18970   -0.10515   -0.04888
 67 O    -0.00779   -0.04327   -0.02061
 68 O    -0.01374   -0.07737    0.11726
 69 O     0.04096    0.04157    0.00003
 70 O    -0.04532   -0.12610   -0.05012
 71 O    -0.03300   -0.00254    0.00901
 72 O     0.11852    0.08090    0.02414

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        |  
 |    |    CH    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     1.166692    1.482828   14.192771    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455899    3.705792   14.198543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735998    1.483705   14.198294    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004958    3.712133   14.224859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314891    4.442191   16.295919    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024062    2.212805   16.300626    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706737    4.458888   16.434734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450995    2.207198   16.290764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735850    5.923145   14.204468    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021082    8.152859   14.198957    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300456    5.926827   14.202430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587370    8.158349   14.193946    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588366    6.676444   16.286715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306840    8.904020   16.297537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026605    6.676108   16.296201    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303510    1.480348   14.194653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598760    3.709552   14.204715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178392    4.446384   16.315501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591909    2.218182   16.284676    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167816    5.929847   14.196724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451532    8.143376   14.202859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734797    8.894692   16.278623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452032    6.661889   16.330958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164106    8.894000   16.275162    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234351    1.250838   20.033651    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046221    2.115769   19.054394    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866033    2.084704   20.862225    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925884    4.217340   20.037845    ( 0.0000,  0.0000,  0.0000)
  52 H      3.191580    4.711349   17.898658    ( 0.0000,  0.0000,  0.0000)
  53 H      0.610830    3.579338   20.068892    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992298    4.656000   18.997255    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491886    1.303401   20.776121    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262077    3.328347   20.387686    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476071    5.918574   20.753638    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792677    6.684449   20.964071    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799145    8.816521   20.034997    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001830    8.943227   19.015587    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649718    7.894802   20.418853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997186    8.554244   18.955920    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685968    5.678615   20.478088    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620265    7.283809   20.539283    ( 0.0000,  0.0000,  0.0000)
  65 O      7.404007    2.122751   19.976563    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909795    4.179176   19.863119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104019    8.763575   19.917036    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906459    2.142950   21.139731    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094761    6.794512   21.055303    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819231    8.828529   19.979472    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104664    4.459213   19.960181    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156575    6.497778   20.826308    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:15  -4.28   +inf  -265.660232    3             
iter:   2  20:00:18  -4.84  -3.33  -265.657780    3             
iter:   3  20:01:21  -5.50  -3.40  -265.655035    2             
iter:   4  20:02:24  -5.36  -3.72  -265.654571    2             
iter:   5  20:03:27  -5.74  -3.93  -265.654135    3             
iter:   6  20:04:31  -5.86  -4.06  -265.654024    3             
iter:   7  20:05:34  -6.34  -4.22  -265.654073    3             
iter:   8  20:06:37  -7.02  -4.37  -265.654036    2             
iter:   9  20:07:40  -6.58  -4.44  -265.653966    2             
iter:  10  20:08:44  -7.57  -4.73  -265.653968    2             

Converged after 10 iterations.

Dipole moment: (25.739773, 18.656122, -1.062725) |e|*Ang

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

Kinetic:       -614.237051
Potential:     +461.043727
External:        +0.000000
XC:            -123.148271
Entropy (-ST):   -0.551293
Local:          +10.963273
--------------------------
Free energy:   -265.929614
Extrapolated:  -265.653968

Fermi level: -3.20081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47577    0.23497
  0   295     -3.36469    0.20935
  0   296     -3.32954    0.19592
  0   297     -3.21671    0.13492

  1   294     -3.57484    0.24420
  1   295     -3.48611    0.23637
  1   296     -3.43251    0.22757
  1   297     -3.31832    0.19102



Forces in eV/Ang:
  0 Cu    0.00908   -0.00268    0.03948
  1 Cu    0.00723   -0.00435    0.04389
  2 Cu   -0.01997    0.00079    0.04042
  3 Cu   -0.00760    0.00256    0.04900
  4 Cu    0.02652   -0.00425   -0.03139
  5 Cu    0.00520   -0.01445    0.01409
  6 Cu   -0.02013    0.02718    0.06186
  7 Cu   -0.00339   -0.00160    0.00910
  8 Cu    0.00800    0.00099    0.00137
  9 Cu    0.01436    0.01032    0.02336
 10 Cu   -0.00339    0.00724    0.00228
 11 Cu   -0.03006    0.02277    0.05274
 12 Cu    0.01757    0.00555   -0.01504
 13 Cu    0.00063    0.00540   -0.03007
 14 Cu    0.08571   -0.03880   -0.13618
 15 Cu    0.00441    0.00051   -0.00069
 16 Cu   -0.00464    0.00014    0.03835
 17 Cu    0.00269    0.02011    0.02679
 18 Cu    0.00210   -0.00280    0.04952
 19 Cu    0.00331    0.00921    0.04684
 20 Cu   -0.00375   -0.00497   -0.00155
 21 Cu    0.01186   -0.01774   -0.01359
 22 Cu   -0.01028    0.00162   -0.00045
 23 Cu   -0.00034   -0.01919    0.02930
 24 Cu   -0.00224   -0.00902    0.00213
 25 Cu   -0.00909   -0.00054    0.00049
 26 Cu   -0.00088   -0.00223   -0.00901
 27 Cu    0.01724   -0.00865   -0.00778
 28 Cu    0.00621   -0.01261   -0.01880
 29 Cu    0.00512   -0.00995    0.01119
 30 Cu    0.01246    0.00302    0.05538
 31 Cu    0.00151   -0.01476    0.03459
 32 Cu    0.00327    0.00160   -0.00464
 33 Cu   -0.00166   -0.00018   -0.03811
 34 Cu   -0.00237    0.00672   -0.00820
 35 Cu    0.01179    0.00748    0.01052
 36 Cu    0.02349   -0.01147    0.03874
 37 Cu    0.00459   -0.00313   -0.02170
 38 Cu    0.00273   -0.00375    0.05792
 39 Cu   -0.00455    0.00751    0.05185
 40 Cu    0.00185    0.00235   -0.02244
 41 Cu    0.00506   -0.00203   -0.02605
 42 Cu   -0.00049    0.00416   -0.02337
 43 Cu    0.01531   -0.00933    0.03703
 44 Cu    0.00604   -0.02097    0.01042
 45 Cu   -0.00259   -0.00432   -0.02155
 46 Cu    0.01607   -0.00748    0.04518
 47 Cu    0.00843   -0.01623   -0.01860
 48 H     0.05719   -0.03614   -0.00299
 49 H     0.00596   -0.01200    0.03067
 50 H    -0.06207    0.02402    0.04973
 51 H     0.08095   -0.01663    0.08509
 52 H    -0.08736    0.02801   -0.44408
 53 H    -0.02874    0.01265    0.01935
 54 H     0.02083    0.00272    0.04407
 55 H     0.04737    0.01886    0.06654
 56 H    -0.12066    0.48280   -0.31006
 57 H    -0.00301    0.00207    0.01295
 58 H    -0.05659    0.01275    0.00400
 59 H     0.01990   -0.03817   -0.00715
 60 H    -0.01532   -0.00945    0.00840
 61 H    -0.03153   -0.05422    0.02062
 62 H    -0.01642   -0.03588    0.01843
 63 H    -0.00705   -0.03283    0.01602
 64 H    -0.06850    0.00231   -0.00848
 65 O     0.06329    0.06160   -0.03481
 66 O    -0.09286   -0.06021   -0.02481
 67 O    -0.00495   -0.03453    0.00397
 68 O     0.02876   -0.07952    0.12094
 69 O     0.03819    0.02041    0.00060
 70 O    -0.04095   -0.12183   -0.03584
 71 O    -0.00479    0.00551    0.04098
 72 O     0.08629   -0.01547    0.00584

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     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.166932    1.482857   14.192982    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456459    3.706216   14.199301    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735883    1.484014   14.198582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004006    3.712844   14.226454    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315477    4.442340   16.295461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024176    2.212910   16.299693    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706010    4.459370   16.439564    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451082    2.207463   16.290963    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735830    5.922419   14.205350    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021042    8.152558   14.199146    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300022    5.926775   14.202567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587299    8.158340   14.193770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589044    6.676118   16.286687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307047    8.903567   16.297174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026538    6.675712   16.296684    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303455    1.480528   14.194587    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599008    3.709698   14.205057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179533    4.446126   16.316799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591961    2.218075   16.284087    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168451    5.929510   14.198170    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451737    8.142863   14.203193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734681    8.894628   16.278092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452597    6.661226   16.332427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164352    8.893536   16.274773    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234716    1.250984   20.033695    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046391    2.115996   19.053059    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865370    2.085704   20.861014    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925886    4.212954   20.044495    ( 0.0000,  0.0000,  0.0000)
  52 H      3.202283    4.704100   17.889166    ( 0.0000,  0.0000,  0.0000)
  53 H      0.610071    3.580083   20.069207    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992861    4.655746   18.998130    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492452    1.304704   20.775836    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255347    3.337715   20.381210    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476362    5.918770   20.753452    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792638    6.685315   20.964341    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799165    8.817067   20.034769    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001308    8.944017   19.015285    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649484    7.894302   20.419240    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997059    8.554660   18.956631    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685683    5.677668   20.478838    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619141    7.284561   20.539291    ( 0.0000,  0.0000,  0.0000)
  65 O      7.406093    2.124163   19.976404    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912217    4.182215   19.858708    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103796    8.763578   19.917115    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906016    2.142807   21.140780    ( 0.0000,  0.0000,  0.0000)
  69 O      0.095652    6.795491   21.054790    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818671    8.826260   19.978347    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103852    4.459494   19.960568    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158009    6.499795   20.825624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:14:36  -4.18   +inf  -265.671370    3             
iter:   2  20:15:39  -4.66  -3.24  -265.667625    3             
iter:   3  20:16:42  -5.28  -3.32  -265.663539    2             
iter:   4  20:17:45  -5.25  -3.64  -265.662761    3             
iter:   5  20:18:48  -5.61  -3.88  -265.662263    3             
iter:   6  20:19:51  -5.68  -3.97  -265.662162    3             
iter:   7  20:20:54  -6.26  -4.17  -265.662189    3             
iter:   8  20:21:58  -6.78  -4.32  -265.662112    2             
iter:   9  20:23:01  -6.51  -4.38  -265.662034    2             
iter:  10  20:24:04  -7.46  -4.66  -265.662037    2             

Converged after 10 iterations.

Dipole moment: (25.714123, 18.823775, -1.069476) |e|*Ang

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

Kinetic:       -614.038307
Potential:     +460.877078
External:        +0.000000
XC:            -123.194635
Entropy (-ST):   -0.551115
Local:          +10.969385
--------------------------
Free energy:   -265.937594
Extrapolated:  -265.662037

Fermi level: -3.20599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48103    0.23498
  0   295     -3.36958    0.20924
  0   296     -3.33503    0.19605
  0   297     -3.22150    0.13467

  1   294     -3.58031    0.24422
  1   295     -3.49142    0.23639
  1   296     -3.43803    0.22764
  1   297     -3.32322    0.19089



Forces in eV/Ang:
  0 Cu    0.00885   -0.00266    0.03954
  1 Cu    0.00721   -0.00402    0.04428
  2 Cu   -0.02002    0.00074    0.04061
  3 Cu   -0.00763    0.00263    0.04933
  4 Cu    0.02707   -0.00372   -0.02860
  5 Cu    0.00540   -0.01467    0.01578
  6 Cu   -0.02101    0.02875    0.06460
  7 Cu   -0.00381   -0.00133    0.01042
  8 Cu    0.00789    0.00071    0.00024
  9 Cu    0.00978    0.00731    0.01899
 10 Cu   -0.00293    0.00498   -0.00055
 11 Cu   -0.02295    0.01905    0.04309
 12 Cu    0.01797    0.00421   -0.01035
 13 Cu    0.00204    0.00302   -0.02364
 14 Cu    0.13816   -0.06539   -0.28335
 15 Cu    0.00425   -0.00307    0.00084
 16 Cu   -0.00480    0.00021    0.03898
 17 Cu    0.00271    0.02011    0.02694
 18 Cu    0.00202   -0.00279    0.04996
 19 Cu    0.00340    0.00895    0.04706
 20 Cu   -0.00386   -0.00555   -0.00097
 21 Cu    0.01169   -0.01845   -0.01129
 22 Cu   -0.00927    0.00198    0.00342
 23 Cu   -0.00035   -0.01393    0.02528
 24 Cu   -0.00228   -0.00829    0.00124
 25 Cu   -0.00512   -0.00004   -0.00084
 26 Cu    0.00004   -0.00362   -0.00849
 27 Cu    0.01448   -0.00757   -0.00636
 28 Cu    0.00575   -0.01068   -0.01622
 29 Cu    0.00860   -0.00754    0.01175
 30 Cu    0.01273    0.00287    0.05533
 31 Cu    0.00156   -0.01471    0.03445
 32 Cu    0.00353    0.00201   -0.00385
 33 Cu   -0.00129    0.00060   -0.03545
 34 Cu   -0.00266    0.00728   -0.00839
 35 Cu    0.01048    0.00763    0.00851
 36 Cu    0.01230   -0.01351    0.03156
 37 Cu    0.00446   -0.00407   -0.01673
 38 Cu    0.00292   -0.00357    0.05854
 39 Cu   -0.00466    0.00728    0.05234
 40 Cu    0.00232    0.00062   -0.01923
 41 Cu    0.00477   -0.00311   -0.02399
 42 Cu   -0.00119    0.00461   -0.02041
 43 Cu    0.01144   -0.00802    0.02998
 44 Cu    0.00527   -0.01999    0.00813
 45 Cu   -0.00082   -0.00368   -0.01828
 46 Cu    0.01306    0.00172    0.03792
 47 Cu    0.00760   -0.01396   -0.01574
 48 H     0.05808   -0.03262   -0.00190
 49 H     0.03526   -0.01048    0.10409
 50 H    -0.08439    0.02485    0.06242
 51 H     0.21414    0.03893    0.01013
 52 H    -0.13671    0.05182   -0.29518
 53 H    -0.04043   -0.00625    0.02119
 54 H     0.02017    0.00954    0.01523
 55 H     0.03825   -0.00881    0.06506
 56 H     0.00837    0.34230   -0.23263
 57 H    -0.00672    0.01606    0.01633
 58 H    -0.03460    0.01954    0.00435
 59 H     0.00377   -0.04266   -0.00853
 60 H    -0.01369   -0.00990   -0.00771
 61 H    -0.03165   -0.05429    0.01959
 62 H    -0.01991   -0.04242   -0.00852
 63 H     0.04449    0.05323    0.04884
 64 H    -0.06264    0.00237   -0.00814
 65 O     0.03168    0.04884   -0.10662
 66 O    -0.35697    0.05011   -0.03520
 67 O    -0.00393   -0.02404    0.03105
 68 O     0.06499   -0.07031    0.13520
 69 O     0.01778   -0.00147    0.00114
 70 O    -0.02466   -0.11867   -0.01548
 71 O     0.02259    0.01439    0.07304
 72 O     0.03046   -0.10237   -0.02411

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     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.167238    1.482889   14.193204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457097    3.706699   14.200224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735747    1.484358   14.198871    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002906    3.713686   14.228337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316176    4.442517   16.294956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024301    2.213047   16.298610    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706382    4.459315   16.442372    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451205    2.207742   16.291211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735801    5.921585   14.206443    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020987    8.152193   14.199351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299556    5.926725   14.202707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587229    8.158300   14.193540    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589846    6.675725   16.286643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307298    8.903026   16.296714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026510    6.675237   16.297288    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303375    1.480766   14.194470    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599310    3.709891   14.205451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180715    4.445756   16.318264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592044    2.217936   16.283400    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169171    5.929114   14.199844    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451980    8.142221   14.203570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734559    8.894542   16.277448    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453245    6.660614   16.334116    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164657    8.892978   16.274293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.235424    1.250934   20.033729    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046945    2.116224   19.052404    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863976    2.087098   20.859930    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927463    4.209011   20.051275    ( 0.0000,  0.0000,  0.0000)
  52 H      3.213741    4.696056   17.879456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608954    3.580801   20.069650    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993617    4.655532   18.999038    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493147    1.306104   20.775760    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249060    3.349197   20.372919    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476645    5.919124   20.753294    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792441    6.686400   20.964633    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799219    8.817485   20.034467    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000666    8.944855   19.014886    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649109    7.893561   20.419731    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996826    8.554960   18.957276    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685736    5.677371   20.479975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617553    7.285489   20.539186    ( 0.0000,  0.0000,  0.0000)
  65 O      7.408170    2.125949   19.975380    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911580    4.185398   19.853901    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103560    8.763595   19.917469    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905941    2.142443   21.142346    ( 0.0000,  0.0000,  0.0000)
  69 O      0.096777    6.796465   21.054297    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817929    8.823346   19.977107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103209    4.459892   19.961484    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159643    6.501136   20.824795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:57  -4.08   +inf  -265.682192    3             
iter:   2  20:31:00  -4.47  -3.15  -265.675816    3             
iter:   3  20:32:03  -5.00  -3.24  -265.669594    3             
iter:   4  20:33:06  -5.12  -3.54  -265.667986    3             
iter:   5  20:34:09  -5.52  -3.85  -265.667501    3             
iter:   6  20:35:12  -5.67  -3.92  -265.667416    3             
iter:   7  20:36:15  -6.05  -4.13  -265.667479    2             
iter:   8  20:37:19  -6.54  -4.25  -265.667314    2             
iter:   9  20:38:22  -6.40  -4.31  -265.667228    2             
iter:  10  20:39:25  -7.45  -4.59  -265.667223    2             

Converged after 10 iterations.

Dipole moment: (25.672380, 19.039950, -1.075714) |e|*Ang

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

Kinetic:       -613.615241
Potential:     +460.550145
External:        +0.000000
XC:            -123.306551
Entropy (-ST):   -0.550890
Local:          +10.979869
--------------------------
Free energy:   -265.942668
Extrapolated:  -265.667223

Fermi level: -3.21083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48590    0.23499
  0   295     -3.37404    0.20911
  0   296     -3.34018    0.19619
  0   297     -3.22584    0.13436

  1   294     -3.58544    0.24423
  1   295     -3.49640    0.23640
  1   296     -3.44315    0.22769
  1   297     -3.32772    0.19074



Forces in eV/Ang:
  0 Cu    0.00864   -0.00252    0.03971
  1 Cu    0.00727   -0.00394    0.04495
  2 Cu   -0.02023    0.00075    0.04094
  3 Cu   -0.00770    0.00243    0.04988
  4 Cu    0.02770   -0.00331   -0.02558
  5 Cu    0.00562   -0.01500    0.01772
  6 Cu   -0.02208    0.03048    0.06778
  7 Cu   -0.00436   -0.00097    0.01184
  8 Cu    0.00773    0.00040   -0.00192
  9 Cu    0.00311    0.00353    0.01166
 10 Cu   -0.00263    0.00202   -0.00490
 11 Cu   -0.01339    0.01385    0.02826
 12 Cu    0.02042    0.00287   -0.00479
 13 Cu    0.00462   -0.00172   -0.01703
 14 Cu    0.18178   -0.08626   -0.42493
 15 Cu    0.00328   -0.00704    0.00248
 16 Cu   -0.00498    0.00023    0.03980
 17 Cu    0.00269    0.02041    0.02718
 18 Cu    0.00196   -0.00285    0.05074
 19 Cu    0.00360    0.00892    0.04744
 20 Cu   -0.00396   -0.00610   -0.00042
 21 Cu    0.01150   -0.01925   -0.00881
 22 Cu   -0.00804    0.00239    0.00793
 23 Cu   -0.00087   -0.00633    0.01813
 24 Cu   -0.00246   -0.00736   -0.00065
 25 Cu   -0.00045    0.00084   -0.00330
 26 Cu    0.00114   -0.00501   -0.00889
 27 Cu    0.01177   -0.00667   -0.00337
 28 Cu    0.00503   -0.00863   -0.01306
 29 Cu    0.01215   -0.00401    0.01281
 30 Cu    0.01313    0.00276    0.05534
 31 Cu    0.00157   -0.01503    0.03426
 32 Cu    0.00392    0.00245   -0.00307
 33 Cu   -0.00081    0.00140   -0.03238
 34 Cu   -0.00271    0.00752   -0.00964
 35 Cu    0.00946    0.00762    0.00513
 36 Cu    0.00353   -0.01441    0.02685
 37 Cu    0.00465   -0.00514   -0.01241
 38 Cu    0.00312   -0.00342    0.05944
 39 Cu   -0.00484    0.00727    0.05310
 40 Cu    0.00296   -0.00131   -0.01555
 41 Cu    0.00429   -0.00423   -0.02160
 42 Cu   -0.00210    0.00526   -0.01702
 43 Cu    0.00738   -0.00660    0.02123
 44 Cu    0.00448   -0.01878    0.00435
 45 Cu    0.00159   -0.00321   -0.01398
 46 Cu    0.01067    0.00794    0.03243
 47 Cu    0.00650   -0.01130   -0.01163
 48 H     0.04749   -0.01047   -0.00351
 49 H     0.04114   -0.00967    0.11508
 50 H    -0.07080    0.02073    0.06700
 51 H     0.18472    0.09548   -0.03434
 52 H    -0.18464    0.07421   -0.14810
 53 H    -0.04595   -0.01462    0.02169
 54 H     0.02164    0.01297    0.00632
 55 H     0.02934   -0.03715    0.06343
 56 H     0.13748    0.16232   -0.13079
 57 H    -0.00654    0.02025    0.01564
 58 H     0.00041    0.02593    0.00529
 59 H    -0.02023   -0.04788   -0.00941
 60 H    -0.01268   -0.01132   -0.02068
 61 H    -0.03122   -0.05437    0.01968
 62 H    -0.02160   -0.04510   -0.02054
 63 H     0.07681    0.10517    0.06548
 64 H    -0.03338   -0.02865    0.00367
 65 O     0.03639    0.01405   -0.10680
 66 O    -0.45196    0.19721   -0.09791
 67 O    -0.00690   -0.01646    0.04320
 68 O     0.06356   -0.04741    0.15837
 69 O    -0.02142   -0.01307    0.00501
 70 O     0.00332   -0.11443    0.00270
 71 O     0.03107    0.01741    0.08282
 72 O    -0.02864   -0.11687   -0.04945

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     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.167612    1.482923   14.193417    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457762    3.707217   14.201264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735588    1.484715   14.199120    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001722    3.714630   14.230413    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317019    4.442714   16.294442    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024460    2.213178   16.297413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708299    4.458512   16.441831    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451358    2.207999   16.291519    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735761    5.920696   14.207704    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020912    8.151764   14.199555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299094    5.926682   14.202825    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587171    8.158215   14.193244    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590756    6.675268   16.286601    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307590    8.902408   16.296169    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026557    6.674707   16.298025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303268    1.481069   14.194285    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599666    3.710139   14.205872    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181872    4.445259   16.319879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592165    2.217751   16.282637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169950    5.928665   14.201689    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452260    8.141444   14.203964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734452    8.894436   16.276713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453962    6.660106   16.336004    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165017    8.892342   16.273743    ( 0.0000,  0.0000,  0.0000)
  48 H      0.236431    1.250852   20.033737    ( 0.0000,  0.0000,  0.0000)
  49 H      7.047944    2.116441   19.052607    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861913    2.088861   20.859092    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930525    4.205993   20.057807    ( 0.0000,  0.0000,  0.0000)
  52 H      3.225301    4.687531   17.870358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607407    3.581411   20.070244    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994591    4.655397   18.999925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493929    1.307357   20.775950    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244257    3.361556   20.363463    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476908    5.919677   20.753183    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792355    6.687761   20.964958    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799105    8.817672   20.034080    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999906    8.945703   19.014282    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648564    7.892526   20.420344    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996455    8.555067   18.957747    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686436    5.678176   20.481663    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615709    7.286304   20.539068    ( 0.0000,  0.0000,  0.0000)
  65 O      7.410327    2.127837   19.973427    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906865    4.190028   19.848120    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103282    8.763650   19.918220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906267    2.141992   21.144765    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097795    6.797333   21.053858    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817231    8.819714   19.975901    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102823    4.460441   19.963067    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160980    6.501586   20.823580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:43  -3.97   +inf  -265.692968    3             
iter:   2  20:46:47  -4.31  -3.08  -265.683930    3             
iter:   3  20:47:50  -4.83  -3.17  -265.675058    3             
iter:   4  20:48:53  -4.99  -3.46  -265.672595    3             
iter:   5  20:49:56  -5.48  -3.81  -265.672050    3             
iter:   6  20:50:59  -5.78  -3.89  -265.671938    3             
iter:   7  20:52:03  -5.87  -4.10  -265.672113    2             
iter:   8  20:53:06  -6.44  -4.20  -265.671888    2             
iter:   9  20:54:09  -6.38  -4.26  -265.671794    2             
iter:  10  20:55:13  -7.46  -4.51  -265.671777    2             

Converged after 10 iterations.

Dipole moment: (25.635215, 19.305834, -1.078978) |e|*Ang

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

Kinetic:       -613.051620
Potential:     +460.130707
External:        +0.000000
XC:            -123.462661
Entropy (-ST):   -0.550657
Local:          +10.987125
--------------------------
Free energy:   -265.947106
Extrapolated:  -265.671777

Fermi level: -3.21323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48835    0.23499
  0   295     -3.37608    0.20899
  0   296     -3.34286    0.19630
  0   297     -3.22778    0.13408

  1   294     -3.58780    0.24423
  1   295     -3.49900    0.23643
  1   296     -3.44575    0.22774
  1   297     -3.32973    0.19056



Forces in eV/Ang:
  0 Cu    0.00843   -0.00237    0.04019
  1 Cu    0.00728   -0.00422    0.04606
  2 Cu   -0.02054    0.00074    0.04160
  3 Cu   -0.00779    0.00187    0.05083
  4 Cu    0.02826   -0.00291   -0.02216
  5 Cu    0.00593   -0.01547    0.01950
  6 Cu   -0.02341    0.03202    0.07096
  7 Cu   -0.00499   -0.00082    0.01314
  8 Cu    0.00766    0.00017   -0.00445
  9 Cu   -0.00507   -0.00094    0.00347
 10 Cu   -0.00232   -0.00160   -0.00984
 11 Cu   -0.00164    0.00697    0.00916
 12 Cu    0.02317    0.00179    0.00245
 13 Cu    0.00647   -0.00676   -0.00899
 14 Cu    0.20594   -0.09694   -0.52876
 15 Cu    0.00306   -0.00873    0.00574
 16 Cu   -0.00524    0.00028    0.04095
 17 Cu    0.00265    0.02116    0.02776
 18 Cu    0.00192   -0.00290    0.05202
 19 Cu    0.00381    0.00931    0.04827
 20 Cu   -0.00435   -0.00634   -0.00025
 21 Cu    0.01093   -0.01987   -0.00595
 22 Cu   -0.00678    0.00297    0.01250
 23 Cu   -0.00179    0.00327    0.00978
 24 Cu   -0.00285   -0.00621   -0.00301
 25 Cu    0.00431    0.00203   -0.00597
 26 Cu    0.00219   -0.00617   -0.00966
 27 Cu    0.00996   -0.00705    0.00072
 28 Cu    0.00352   -0.00688   -0.01116
 29 Cu    0.01372   -0.00154    0.01446
 30 Cu    0.01363    0.00258    0.05548
 31 Cu    0.00164   -0.01585    0.03423
 32 Cu    0.00430    0.00273   -0.00247
 33 Cu    0.00004    0.00194   -0.02904
 34 Cu   -0.00279    0.00745   -0.01130
 35 Cu    0.00852    0.00713    0.00134
 36 Cu    0.00057   -0.01365    0.02570
 37 Cu    0.00570   -0.00518   -0.00977
 38 Cu    0.00338   -0.00327    0.06051
 39 Cu   -0.00501    0.00763    0.05429
 40 Cu    0.00377   -0.00305   -0.01200
 41 Cu    0.00393   -0.00537   -0.01902
 42 Cu   -0.00266    0.00605   -0.01319
 43 Cu    0.00372   -0.00526    0.01246
 44 Cu    0.00400   -0.01707   -0.00011
 45 Cu    0.00408   -0.00313   -0.00840
 46 Cu    0.01008    0.00849    0.02947
 47 Cu    0.00616   -0.00881   -0.00711
 48 H     0.03261    0.01858   -0.00785
 49 H     0.02005   -0.01024    0.05398
 50 H    -0.02150    0.01396    0.06216
 51 H    -0.03840    0.14712   -0.03371
 52 H    -0.22199    0.09006   -0.02800
 53 H    -0.04090   -0.00618    0.02027
 54 H     0.02672    0.01143    0.02507
 55 H     0.02308   -0.05452    0.06449
 56 H     0.23792    0.00973   -0.04714
 57 H    -0.00306    0.01280    0.01045
 58 H     0.03098    0.02845    0.00515
 59 H    -0.03932   -0.05334   -0.00973
 60 H    -0.01336   -0.01462   -0.02142
 61 H    -0.02953   -0.05260    0.02040
 62 H    -0.01974   -0.04145   -0.00797
 63 H     0.06867    0.09412    0.05204
 64 H     0.00527   -0.07512    0.01926
 65 O     0.07070   -0.02677   -0.02704
 66 O    -0.30430    0.29069   -0.18227
 67 O    -0.01308   -0.01739    0.02913
 68 O     0.01568   -0.01891    0.17587
 69 O    -0.05903   -0.01043    0.01313
 70 O     0.02830   -0.10508    0.00835
 71 O     0.01175    0.00959    0.06087
 72 O    -0.05307   -0.04178   -0.04626

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.168062    1.482958   14.193596    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458384    3.707731   14.202356    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735409    1.485052   14.199279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000550    3.715622   14.232528    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318045    4.442924   16.293983    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024673    2.213257   16.296163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712119    4.456796   16.436713    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451542    2.208214   16.291921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735698    5.919833   14.209075    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020813    8.151277   14.199735    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298683    5.926661   14.202893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587136    8.158070   14.192868    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591766    6.674740   16.286595    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307911    8.901722   16.295545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026702    6.674142   16.298925    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303131    1.481444   14.194007    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600073    3.710442   14.206288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182976    4.444631   16.321653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592335    2.217518   16.281811    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170757    5.928172   14.203636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452574    8.140533   14.204335    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734384    8.894306   16.275925    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454750    6.659715   16.338090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165433    8.891642   16.273154    ( 0.0000,  0.0000,  0.0000)
  48 H      0.237637    1.251003   20.033679    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049220    2.116630   19.053188    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859579    2.090963   20.858511    ( 0.0000,  0.0000,  0.0000)
  51 H      2.933110    4.204442   20.064082    ( 0.0000,  0.0000,  0.0000)
  52 H      3.236502    4.678692   17.862817    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605440    3.581980   20.070996    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995849    4.655338   19.000981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494756    1.308288   20.776469    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241954    3.373530   20.353436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477177    5.920374   20.753084    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792670    6.689440   20.965319    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798625    8.817526   20.033600    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999013    8.946511   19.013453    ( 0.0000,  0.0000,  0.0000)
  61 H      0.647836    7.891165   20.421106    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995943    8.554970   18.958147    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687774    5.680053   20.483820    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613948    7.286533   20.539091    ( 0.0000,  0.0000,  0.0000)
  65 O      7.412930    2.129452   19.971219    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899114    4.197155   19.840440    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102897    8.763715   19.919270    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906585    2.141700   21.148336    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098326    6.798107   21.053554    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816817    8.815346   19.974786    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102532    4.461081   19.965181    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161760    6.501752   20.821967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:49  -3.93   +inf  -265.690052    3             
iter:   2  21:04:52  -4.56  -3.18  -265.684188    3             
iter:   3  21:05:55  -5.05  -3.25  -265.679540    3             
iter:   4  21:06:58  -4.99  -3.49  -265.677871    3             
iter:   5  21:08:01  -5.59  -3.79  -265.677281    3             
iter:   6  21:09:05  -5.80  -3.94  -265.677300    2             
iter:   7  21:10:08  -6.07  -4.12  -265.677403    2             
iter:   8  21:11:11  -6.54  -4.25  -265.677227    2             
iter:   9  21:12:15  -6.53  -4.32  -265.677138    2             
iter:  10  21:13:18  -7.34  -4.53  -265.677133    2             
iter:  11  21:14:21  -7.24  -4.59  -265.677132    2             
iter:  12  21:15:25  -7.78  -4.77  -265.677128    2             

Converged after 12 iterations.

Dipole moment: (25.626855, 19.620820, -1.076792) |e|*Ang

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

Kinetic:       -612.455650
Potential:     +459.687823
External:        +0.000000
XC:            -123.603366
Entropy (-ST):   -0.550495
Local:          +10.969312
--------------------------
Free energy:   -265.952375
Extrapolated:  -265.677128

Fermi level: -3.21171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48682    0.23499
  0   295     -3.37432    0.20891
  0   296     -3.34162    0.19642
  0   297     -3.22598    0.13390

  1   294     -3.58583    0.24421
  1   295     -3.49768    0.23645
  1   296     -3.44434    0.22776
  1   297     -3.32775    0.19035



Forces in eV/Ang:
  0 Cu    0.00815   -0.00248    0.03948
  1 Cu    0.00695   -0.00448    0.04565
  2 Cu   -0.02012    0.00060    0.04130
  3 Cu   -0.00758    0.00151    0.05028
  4 Cu    0.02854   -0.00214   -0.01994
  5 Cu    0.00649   -0.01590    0.01932
  6 Cu   -0.02509    0.03337    0.07234
  7 Cu   -0.00569   -0.00129    0.01261
  8 Cu    0.00767   -0.00036   -0.00550
  9 Cu   -0.01181   -0.00594   -0.00364
 10 Cu   -0.00168   -0.00424   -0.01283
 11 Cu    0.01036   -0.00009   -0.00981
 12 Cu    0.02563    0.00113    0.00272
 13 Cu    0.00803   -0.01076   -0.00620
 14 Cu    0.20484   -0.09614   -0.56902
 15 Cu    0.00474   -0.00854    0.00399
 16 Cu   -0.00545    0.00028    0.04050
 17 Cu    0.00259    0.02151    0.02715
 18 Cu    0.00169   -0.00275    0.05139
 19 Cu    0.00353    0.00977    0.04776
 20 Cu   -0.00551   -0.00622   -0.00205
 21 Cu    0.00960   -0.02006   -0.00409
 22 Cu   -0.00581    0.00369    0.01457
 23 Cu   -0.00135    0.01209    0.00256
 24 Cu   -0.00288   -0.00517   -0.00416
 25 Cu    0.00728    0.00269   -0.00593
 26 Cu    0.00296   -0.00649   -0.00856
 27 Cu    0.00776   -0.00629   -0.00431
 28 Cu    0.00282   -0.00624   -0.01788
 29 Cu    0.01484   -0.00105    0.00943
 30 Cu    0.01348    0.00233    0.05509
 31 Cu    0.00172   -0.01609    0.03345
 32 Cu    0.00451    0.00292   -0.00356
 33 Cu    0.00153    0.00216   -0.02760
 34 Cu   -0.00325    0.00702   -0.01160
 35 Cu    0.00682    0.00639   -0.00008
 36 Cu    0.00505   -0.01290    0.01673
 37 Cu    0.00663   -0.00574   -0.01398
 38 Cu    0.00381   -0.00325    0.05980
 39 Cu   -0.00468    0.00799    0.05353
 40 Cu    0.00458   -0.00431   -0.01086
 41 Cu    0.00437   -0.00677   -0.01823
 42 Cu   -0.00210    0.00637   -0.01102
 43 Cu    0.00085   -0.00393    0.00665
 44 Cu    0.00362   -0.01481   -0.00223
 45 Cu    0.00552   -0.00396   -0.01075
 46 Cu    0.01240    0.00519    0.01977
 47 Cu    0.00636   -0.00739   -0.01151
 48 H     0.02548    0.03310   -0.01246
 49 H    -0.00987   -0.01201   -0.03018
 50 H     0.03461    0.00816    0.05683
 51 H    -0.34340    0.18753   -0.00656
 52 H    -0.24178    0.09645    0.03909
 53 H    -0.02656    0.01053    0.01879
 54 H     0.03409    0.00823    0.05463
 55 H     0.01922   -0.05354    0.07016
 56 H     0.28487   -0.05284   -0.01777
 57 H    -0.00113    0.00157    0.00530
 58 H     0.03696    0.02355    0.00300
 59 H    -0.03948   -0.05866   -0.00865
 60 H    -0.01416   -0.02057   -0.00890
 61 H    -0.02607   -0.04650    0.02114
 62 H    -0.01501   -0.03356    0.01826
 63 H     0.02267    0.02852    0.01286
 64 H     0.02682   -0.10195    0.02519
 65 O     0.09616   -0.04610    0.07094
 66 O    -0.01971    0.26167   -0.21243
 67 O    -0.01875   -0.03151   -0.00042
 68 O    -0.04767    0.00787    0.17047
 69 O    -0.06412   -0.00344    0.02220
 70 O     0.02844   -0.09037   -0.00045
 71 O    -0.01891   -0.00854    0.02954
 72 O    -0.02028    0.06522   -0.00456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |  H H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.168606    1.482990   14.193720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458879    3.708187   14.203442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735210    1.485336   14.199291    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999528    3.716596   14.234475    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319315    4.443144   16.293595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024966    2.213228   16.294879    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718232    4.453982   16.425672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451785    2.208385   16.292418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735612    5.919099   14.210508    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020681    8.150726   14.199872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298365    5.926672   14.202900    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587136    8.157847   14.192405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592873    6.674133   16.286571    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308262    8.900960   16.294741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026976    6.673534   16.299966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302950    1.481902   14.193612    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600520    3.710805   14.206682    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184064    4.443854   16.323511    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592578    2.217218   16.280850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171568    5.927640   14.205643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452927    8.139484   14.204650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734380    8.894140   16.275039    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455650    6.659430   16.340299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165920    8.890883   16.272461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.239006    1.251607   20.033486    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050483    2.116762   19.053252    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857554    2.093431   20.858183    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931538    4.205121   20.070387    ( 0.0000,  0.0000,  0.0000)
  52 H      3.247128    4.669456   17.857858    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603121    3.582695   20.071930    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997547    4.655335   19.002597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495588    1.308866   20.777459    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243187    3.384378   20.342919    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477471    5.921113   20.752945    ( 0.0000,  0.0000,  0.0000)
  58 H      6.793545    6.691448   20.965702    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797694    8.816899   20.033021    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997949    8.947194   19.012497    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646921    7.889476   20.422060    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995313    8.554708   18.958769    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689358    5.682465   20.486079    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612534    7.285723   20.539356    ( 0.0000,  0.0000,  0.0000)
  65 O      7.416392    2.130514   19.969841    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890987    4.207029   19.830020    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102314    8.763621   19.920340    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906140    2.141933   21.153266    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098198    6.798848   21.053522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816750    8.810230   19.973682    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102001    4.461614   19.967587    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162234    6.502814   20.820354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:11  -3.84   +inf  -265.692946    3             
iter:   2  21:21:14  -5.01  -3.34  -265.689888    3             
iter:   3  21:22:18  -5.49  -3.42  -265.688566    3             
iter:   4  21:23:21  -4.97  -3.54  -265.687693    3             
iter:   5  21:24:24  -5.53  -3.78  -265.687262    3             
iter:   6  21:25:27  -5.81  -3.97  -265.687338    3             
iter:   7  21:26:30  -5.81  -4.03  -265.687184    2             
iter:   8  21:27:34  -6.97  -4.16  -265.687118    2             
iter:   9  21:28:37  -6.51  -4.28  -265.687058    2             
iter:  10  21:29:40  -6.54  -4.35  -265.687069    2             
iter:  11  21:30:44  -7.54  -4.61  -265.687048    2             

Converged after 11 iterations.

Dipole moment: (25.660878, 19.989509, -1.071277) |e|*Ang

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

Kinetic:       -612.528546
Potential:     +459.756471
External:        +0.000000
XC:            -123.600814
Entropy (-ST):   -0.550398
Local:          +10.961040
--------------------------
Free energy:   -265.962247
Extrapolated:  -265.687048

Fermi level: -3.20735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48270    0.23503
  0   295     -3.36988    0.20888
  0   296     -3.33728    0.19643
  0   297     -3.22140    0.13377

  1   294     -3.58042    0.24415
  1   295     -3.49374    0.23651
  1   296     -3.43995    0.22775
  1   297     -3.32285    0.19010



Forces in eV/Ang:
  0 Cu    0.00784   -0.00256    0.03842
  1 Cu    0.00698   -0.00449    0.04511
  2 Cu   -0.02007    0.00047    0.04079
  3 Cu   -0.00769    0.00133    0.04956
  4 Cu    0.02891   -0.00127   -0.01757
  5 Cu    0.00656   -0.01640    0.01948
  6 Cu   -0.02641    0.03512    0.07374
  7 Cu   -0.00607   -0.00142    0.01228
  8 Cu    0.00652   -0.00131   -0.00528
  9 Cu   -0.02070   -0.01239   -0.01430
 10 Cu   -0.00087   -0.00713   -0.01385
 11 Cu    0.02640   -0.00972   -0.03387
 12 Cu    0.03098    0.00014    0.00647
 13 Cu    0.01295   -0.01879   -0.00001
 14 Cu    0.16424   -0.07496   -0.51275
 15 Cu    0.00555   -0.01056    0.00381
 16 Cu   -0.00542    0.00030    0.03985
 17 Cu    0.00252    0.02182    0.02631
 18 Cu    0.00146   -0.00271    0.05063
 19 Cu    0.00362    0.00990    0.04698
 20 Cu   -0.00617   -0.00641   -0.00362
 21 Cu    0.00874   -0.02045   -0.00210
 22 Cu   -0.00460    0.00436    0.01718
 23 Cu   -0.00068    0.02350   -0.00837
 24 Cu   -0.00196   -0.00346   -0.00394
 25 Cu    0.01064    0.00351   -0.00480
 26 Cu    0.00364   -0.00623   -0.00609
 27 Cu    0.00429   -0.00495   -0.00353
 28 Cu    0.00226   -0.00522   -0.01798
 29 Cu    0.01749    0.00168    0.00773
 30 Cu    0.01373    0.00202    0.05437
 31 Cu    0.00173   -0.01618    0.03228
 32 Cu    0.00495    0.00313   -0.00428
 33 Cu    0.00257    0.00267   -0.02584
 34 Cu   -0.00254    0.00560   -0.01014
 35 Cu    0.00487    0.00484   -0.00147
 36 Cu    0.01270   -0.01008    0.01372
 37 Cu    0.00628   -0.00691   -0.01182
 38 Cu    0.00401   -0.00313    0.05912
 39 Cu   -0.00470    0.00804    0.05292
 40 Cu    0.00522   -0.00609   -0.00912
 41 Cu    0.00441   -0.00845   -0.01716
 42 Cu   -0.00223    0.00700   -0.00808
 43 Cu   -0.00278   -0.00195   -0.00007
 44 Cu    0.00236   -0.01138   -0.00399
 45 Cu    0.00797   -0.00443   -0.00804
 46 Cu    0.01525   -0.00182    0.01534
 47 Cu    0.00542   -0.00518   -0.01090
 48 H     0.03813    0.01400   -0.01235
 49 H    -0.01376   -0.01339   -0.05141
 50 H     0.04501    0.00826    0.06651
 51 H    -0.46534    0.20988   -0.00274
 52 H    -0.22933    0.08508    0.02650
 53 H    -0.01461    0.02053    0.01935
 54 H     0.04114    0.00724    0.07059
 55 H     0.01823   -0.03288    0.08298
 56 H     0.25565    0.00987   -0.06848
 57 H    -0.00631    0.00098    0.00510
 58 H     0.00576    0.01523   -0.00182
 59 H    -0.01462   -0.06392   -0.00680
 60 H    -0.01418   -0.02695    0.00883
 61 H    -0.02198   -0.03485    0.02015
 62 H    -0.01167   -0.02763    0.03652
 63 H    -0.02668   -0.03851   -0.02758
 64 H     0.00664   -0.06854    0.00987
 65 O     0.06082   -0.02506    0.09436
 66 O     0.13946    0.09906   -0.11586
 67 O    -0.02042   -0.04881   -0.01779
 68 O    -0.05998    0.01395    0.12237
 69 O    -0.01992   -0.00020    0.02835
 70 O     0.00061   -0.06780   -0.01257
 71 O    -0.04488   -0.01709    0.01135
 72 O     0.05947    0.10003    0.06042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.169248    1.483006   14.193783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459109    3.708492   14.204387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734999    1.485517   14.199114    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998900    3.717419   14.235899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320932    4.443362   16.293346    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025414    2.212972   16.293640    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726444    4.450183   16.408657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452110    2.208483   16.293030    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735507    5.918665   14.211878    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020525    8.150122   14.199962    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298204    5.926733   14.202852    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587189    8.157537   14.191872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594044    6.673454   16.286534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308638    8.900119   16.293718    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027435    6.672907   16.301157    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302724    1.482439   14.193099    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600985    3.711217   14.207029    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185230    4.442943   16.325416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592900    2.216824   16.279757    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172334    5.927087   14.207624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453309    8.138320   14.204873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734485    8.893924   16.274070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456715    6.659177   16.342585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166476    8.890087   16.271649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.240739    1.252480   20.033141    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051678    2.116803   19.052413    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856015    2.096359   20.858280    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923369    4.208684   20.076805    ( 0.0000,  0.0000,  0.0000)
  52 H      3.257434    4.659439   17.855661    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600546    3.583719   20.073090    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999869    4.655383   19.005104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496406    1.309348   20.779174    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248092    3.394846   20.330948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477719    5.921893   20.752758    ( 0.0000,  0.0000,  0.0000)
  58 H      6.794647    6.693726   20.966046    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796576    8.815621   20.032353    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996685    8.947630   19.011638    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645841    7.887566   20.423231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994588    8.554332   18.959911    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690549    5.684562   20.487876    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611242    7.284145   20.539693    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420396    2.131225   19.969762    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884624    4.217947   19.817645    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101473    8.763097   19.921192    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904616    2.142891   21.159132    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097908    6.799595   21.053894    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816708    8.804529   19.972422    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100829    4.461899   19.970091    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163451    6.505412   20.819641    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:36  -3.59   +inf  -265.725720    4             
iter:   2  21:37:39  -4.43  -3.05  -265.712753    3             
iter:   3  21:38:42  -4.78  -3.19  -265.707113    3             
iter:   4  21:39:45  -4.79  -3.31  -265.702381    3             
iter:   5  21:40:48  -5.14  -3.57  -265.701789    3             
iter:   6  21:41:51  -5.27  -3.67  -265.701378    3             
iter:   7  21:42:54  -5.51  -3.91  -265.701230    3             
iter:   8  21:43:58  -6.17  -3.92  -265.700906    2             
iter:   9  21:45:01  -5.91  -4.06  -265.700895    2             
iter:  10  21:46:04  -6.71  -4.32  -265.700840    2             
iter:  11  21:47:08  -7.13  -4.48  -265.700873    2             
iter:  12  21:48:11  -7.49  -4.62  -265.700868    2             

Converged after 12 iterations.

Dipole moment: (25.705289, 20.412069, -1.063238) |e|*Ang

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

Kinetic:       -613.166007
Potential:     +460.230373
External:        +0.000000
XC:            -123.439900
Entropy (-ST):   -0.550328
Local:          +10.949831
--------------------------
Free energy:   -265.976032
Extrapolated:  -265.700868

Fermi level: -3.20084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47628    0.23504
  0   295     -3.36341    0.20890
  0   296     -3.33063    0.19637
  0   297     -3.21483    0.13373

  1   294     -3.57247    0.24406
  1   295     -3.48773    0.23657
  1   296     -3.43317    0.22770
  1   297     -3.31565    0.18979



Forces in eV/Ang:
  0 Cu    0.00743   -0.00253    0.03770
  1 Cu    0.00684   -0.00423    0.04528
  2 Cu   -0.01991    0.00020    0.04071
  3 Cu   -0.00770    0.00127    0.04938
  4 Cu    0.02908   -0.00023   -0.01519
  5 Cu    0.00668   -0.01697    0.01967
  6 Cu   -0.02729    0.03702    0.07453
  7 Cu   -0.00649   -0.00154    0.01209
  8 Cu    0.00449   -0.00251   -0.00730
  9 Cu   -0.02896   -0.01868   -0.03024
 10 Cu    0.00040   -0.00940   -0.01597
 11 Cu    0.04407   -0.02024   -0.06478
 12 Cu    0.03989   -0.00212    0.00938
 13 Cu    0.01943   -0.02941    0.00612
 14 Cu    0.08599   -0.03784   -0.35845
 15 Cu    0.00578   -0.01311    0.00448
 16 Cu   -0.00546    0.00027    0.04001
 17 Cu    0.00256    0.02182    0.02609
 18 Cu    0.00124   -0.00270    0.05054
 19 Cu    0.00361    0.00998    0.04675
 20 Cu   -0.00676   -0.00681   -0.00490
 21 Cu    0.00791   -0.02050    0.00014
 22 Cu   -0.00338    0.00489    0.02015
 23 Cu    0.00067    0.03447   -0.02526
 24 Cu   -0.00040   -0.00129   -0.00634
 25 Cu    0.01297    0.00389   -0.00602
 26 Cu    0.00392   -0.00534   -0.00589
 27 Cu    0.00268   -0.00373   -0.00137
 28 Cu    0.00203   -0.00323   -0.01645
 29 Cu    0.02030    0.00612    0.00564
 30 Cu    0.01394    0.00167    0.05388
 31 Cu    0.00181   -0.01615    0.03128
 32 Cu    0.00535    0.00345   -0.00481
 33 Cu    0.00344    0.00341   -0.02391
 34 Cu   -0.00136    0.00320   -0.01095
 35 Cu    0.00293    0.00305   -0.00530
 36 Cu    0.02293   -0.00682    0.01079
 37 Cu    0.00629   -0.00797   -0.00651
 38 Cu    0.00429   -0.00306    0.05884
 39 Cu   -0.00475    0.00804    0.05280
 40 Cu    0.00583   -0.00822   -0.00720
 41 Cu    0.00447   -0.01024   -0.01579
 42 Cu   -0.00235    0.00758   -0.00459
 43 Cu   -0.00590   -0.00041   -0.00891
 44 Cu    0.00083   -0.00717   -0.00785
 45 Cu    0.00984   -0.00449   -0.00385
 46 Cu    0.01736   -0.01075    0.01037
 47 Cu    0.00476   -0.00288   -0.00800
 48 H     0.06272   -0.02611   -0.00640
 49 H     0.01864   -0.01277    0.01716
 50 H    -0.00418    0.01134    0.09815
 51 H    -0.22800    0.21489   -0.07984
 52 H    -0.18823    0.05909   -0.06647
 53 H    -0.01293    0.00661    0.02221
 54 H     0.04356    0.01195    0.05018
 55 H     0.01640   -0.00278    0.09983
 56 H     0.17793    0.10936   -0.13654
 57 H    -0.01605    0.00881    0.00968
 58 H    -0.04054    0.00708   -0.00694
 59 H     0.01846   -0.06918   -0.00452
 60 H    -0.01148   -0.03290    0.01807
 61 H    -0.01779   -0.02110    0.01727
 62 H    -0.01239   -0.02960    0.02293
 63 H    -0.03010   -0.03946   -0.03722
 64 H    -0.03652    0.01064   -0.01677
 65 O    -0.02356    0.01514    0.01617
 66 O    -0.03528   -0.08047    0.10330
 67 O    -0.01394   -0.05587   -0.00006
 68 O    -0.00530    0.00997    0.05058
 69 O     0.04051   -0.00395    0.02996
 70 O    -0.03511   -0.04642   -0.01225
 71 O    -0.03713   -0.00478    0.03161
 72 O     0.09875    0.00757    0.09346

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.169974    1.482986   14.193740    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458906    3.708523   14.204925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734793    1.485543   14.198682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999007    3.717901   14.236225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323081    4.443544   16.293308    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026142    2.212289   16.292551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735788    4.445857   16.387369    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452535    2.208460   16.293787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735400    5.918748   14.212920    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020362    8.149486   14.199957    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298260    5.926858   14.202720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587308    8.157140   14.191258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595261    6.672711   16.286512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309039    8.899218   16.292457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028151    6.672326   16.302489    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302462    1.483033   14.192436    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601437    3.711660   14.207260    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186642    4.441930   16.327322    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593316    2.216303   16.278585    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172997    5.926536   14.209429    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453699    8.137089   14.204922    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734746    8.893649   16.273064    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458001    6.658822   16.344873    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167102    8.889288   16.270738    ( 0.0000,  0.0000,  0.0000)
  48 H      0.243305    1.253010   20.032721    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053312    2.116739   19.051651    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854227    2.099867   20.859415    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911401    4.215621   20.082101    ( 0.0000,  0.0000,  0.0000)
  52 H      3.268068    4.648028   17.854854    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597693    3.584870   20.074569    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002965    4.655568   19.008333    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497196    1.310218   20.782033    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255894    3.406606   20.316019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477747    5.922844   20.752601    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795250    6.696179   20.966265    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795776    8.813469   20.031622    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995233    8.947663   19.011045    ( 0.0000,  0.0000,  0.0000)
  61 H      0.644626    7.885612   20.424613    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993736    8.553769   18.961439    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691232    5.686242   20.488962    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609376    7.282944   20.539683    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423709    2.132200   19.969917    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877449    4.227314   19.806544    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100438    8.761943   19.922079    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902737    2.144604   21.164981    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098407    6.800286   21.054762    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816111    8.798453   19.970983    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099051    4.462086   19.973052    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166176    6.508273   20.820511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:41  -3.52   +inf  -265.744432    4             
iter:   2  21:55:44  -4.24  -2.97  -265.727320    3             
iter:   3  21:56:47  -4.66  -3.11  -265.718762    3             
iter:   4  21:57:50  -4.79  -3.25  -265.712521    3             
iter:   5  21:58:54  -4.95  -3.52  -265.711879    3             
iter:   6  21:59:57  -5.18  -3.59  -265.711269    3             
iter:   7  22:01:00  -5.40  -3.84  -265.710863    3             
iter:   8  22:02:03  -6.34  -3.86  -265.710612    2             
iter:   9  22:03:07  -5.76  -4.00  -265.710662    2             
iter:  10  22:04:10  -6.57  -4.33  -265.710562    2             
iter:  11  22:05:14  -6.83  -4.53  -265.710578    2             
iter:  12  22:06:17  -7.47  -4.60  -265.710597    2             

Converged after 12 iterations.

Dipole moment: (25.691912, 20.886987, -1.056855) |e|*Ang

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

Kinetic:       -613.932643
Potential:     +460.800977
External:        +0.000000
XC:            -123.250283
Entropy (-ST):   -0.550274
Local:          +10.946488
--------------------------
Free energy:   -265.985734
Extrapolated:  -265.710597

Fermi level: -3.19453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47009    0.23506
  0   295     -3.35727    0.20895
  0   296     -3.32402    0.19625
  0   297     -3.20847    0.13370

  1   294     -3.56488    0.24399
  1   295     -3.48202    0.23665
  1   296     -3.42643    0.22761
  1   297     -3.30862    0.18946



Forces in eV/Ang:
  0 Cu    0.00709   -0.00247    0.03938
  1 Cu    0.00689   -0.00388    0.04738
  2 Cu   -0.01981    0.00002    0.04308
  3 Cu   -0.00779    0.00140    0.05131
  4 Cu    0.02858    0.00009   -0.01395
  5 Cu    0.00620   -0.01790    0.02023
  6 Cu   -0.02673    0.03819    0.07387
  7 Cu   -0.00648   -0.00223    0.01219
  8 Cu    0.00139   -0.00499   -0.00675
  9 Cu   -0.03535   -0.02404   -0.04521
 10 Cu    0.00114   -0.01118   -0.01438
 11 Cu    0.06032   -0.03026   -0.09300
 12 Cu    0.04816   -0.00533    0.01296
 13 Cu    0.02561   -0.03827    0.01179
 14 Cu   -0.00591    0.00371   -0.15199
 15 Cu    0.00647   -0.01579    0.00550
 16 Cu   -0.00537    0.00024    0.04213
 17 Cu    0.00257    0.02178    0.02820
 18 Cu    0.00100   -0.00270    0.05219
 19 Cu    0.00369    0.00985    0.04865
 20 Cu   -0.00688   -0.00691   -0.00523
 21 Cu    0.00763   -0.01966    0.00136
 22 Cu   -0.00178    0.00551    0.02304
 23 Cu    0.00206    0.04326   -0.04188
 24 Cu    0.00205    0.00144   -0.00704
 25 Cu    0.01461    0.00438   -0.00454
 26 Cu    0.00481   -0.00347   -0.00366
 27 Cu    0.00262   -0.00106    0.00321
 28 Cu    0.00345   -0.00174   -0.01215
 29 Cu    0.02313    0.00977    0.00470
 30 Cu    0.01416    0.00137    0.05598
 31 Cu    0.00180   -0.01589    0.03287
 32 Cu    0.00599    0.00345   -0.00377
 33 Cu    0.00356    0.00372   -0.02220
 34 Cu    0.00198   -0.00154   -0.00951
 35 Cu    0.00252    0.00062   -0.00691
 36 Cu    0.03452   -0.00413    0.00864
 37 Cu    0.00739   -0.00960    0.00036
 38 Cu    0.00446   -0.00293    0.06108
 39 Cu   -0.00486    0.00780    0.05489
 40 Cu    0.00620   -0.01018   -0.00438
 41 Cu    0.00433   -0.01136   -0.01470
 42 Cu   -0.00334    0.00855   -0.00105
 43 Cu   -0.00803    0.00174   -0.01456
 44 Cu   -0.00204   -0.00219   -0.00877
 45 Cu    0.01018   -0.00448    0.00234
 46 Cu    0.01880   -0.01875    0.00561
 47 Cu    0.00434   -0.00105   -0.00259
 48 H     0.06626   -0.03529    0.00010
 49 H     0.04482   -0.01101    0.07313
 50 H    -0.04588    0.00841    0.12943
 51 H     0.10392    0.18724   -0.16938
 52 H    -0.13522    0.02827   -0.19598
 53 H    -0.01875   -0.02198    0.02383
 54 H     0.03971    0.01774    0.01406
 55 H     0.01339    0.02339    0.11372
 56 H     0.07765    0.14322   -0.14908
 57 H    -0.01947    0.00578    0.01114
 58 H    -0.05008    0.00305   -0.00771
 59 H     0.02593   -0.07341   -0.00152
 60 H    -0.00643   -0.03731    0.01320
 61 H    -0.01617   -0.01612    0.01681
 62 H    -0.01612   -0.03671   -0.00921
 63 H     0.01493    0.01666   -0.01670
 64 H    -0.03240    0.04556   -0.02017
 65 O    -0.07025    0.01430   -0.04202
 66 O    -0.26682   -0.13371    0.26184
 67 O    -0.00362   -0.04479    0.02724
 68 O     0.04852    0.00666   -0.01184
 69 O     0.04990    0.00062    0.02936
 70 O    -0.03958   -0.03020    0.00180
 71 O    -0.01483    0.01919    0.05922
 72 O     0.03300   -0.09178    0.05949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.170741    1.482882   14.193582    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458080    3.708138   14.204711    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734608    1.485358   14.197983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000265    3.717804   14.234761    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326000    4.443628   16.293581    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027306    2.210950   16.291739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744712    4.441712   16.364888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453090    2.208238   16.294721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735318    5.919593   14.213273    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020238    8.148861   14.199829    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298597    5.927067   14.202516    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587521    8.156679   14.190588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596524    6.671950   16.286581    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309497    8.898277   16.290988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029225    6.671872   16.303962    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302221    1.483603   14.191623    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601869    3.712094   14.207330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188565    4.440856   16.329206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593861    2.215606   16.277438    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173502    5.926025   14.210924    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454046    8.135865   14.204758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735195    8.893304   16.272116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459571    6.658190   16.347093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167799    8.888520   16.269800    ( 0.0000,  0.0000,  0.0000)
  48 H      0.246947    1.252949   20.032337    ( 0.0000,  0.0000,  0.0000)
  49 H      7.055926    2.116556   19.052086    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851383    2.103912   20.862477    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901356    4.225922   20.084335    ( 0.0000,  0.0000,  0.0000)
  52 H      3.279574    4.634724   17.852508    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594412    3.585619   20.076467    ( 0.0000,  0.0000,  0.0000)
  54 H      1.006885    4.656032   19.011748    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497974    1.311950   20.786595    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265059    3.420706   20.297384    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477443    5.923926   20.752541    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795048    6.698742   20.966334    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795485    8.810150   20.030874    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993660    8.947101   19.010674    ( 0.0000,  0.0000,  0.0000)
  61 H      0.643251    7.883642   20.426253    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992646    8.552784   18.962804    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692191    5.688440   20.489614    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606904    7.282794   20.539220    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425434    2.133488   19.969229    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864928    4.234104   19.800034    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099363    8.760205   19.923519    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901522    2.147005   21.169817    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099976    6.800999   21.056187    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814776    8.792142   19.969595    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097008    4.462606   19.977089    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169424    6.509505   20.822557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:11:05  -3.55   +inf  -265.740940    4             
iter:   2  22:12:08  -4.25  -2.99  -265.730093    3             
iter:   3  22:13:11  -4.88  -3.13  -265.720969    3             
iter:   4  22:14:14  -4.97  -3.34  -265.718220    3             
iter:   5  22:15:18  -4.92  -3.59  -265.718541    3             
iter:   6  22:16:21  -5.60  -3.61  -265.717872    3             
iter:   7  22:17:24  -5.36  -3.85  -265.717482    3             
iter:   8  22:18:28  -6.09  -3.95  -265.717378    2             
iter:   9  22:19:31  -5.75  -3.95  -265.717355    3             
iter:  10  22:20:34  -6.81  -4.31  -265.717258    2             
iter:  11  22:21:37  -6.90  -4.37  -265.717265    2             
iter:  12  22:22:41  -7.36  -4.63  -265.717257    2             
iter:  13  22:23:44  -7.33  -4.64  -265.717275    2             
iter:  14  22:24:47  -7.94  -4.79  -265.717260    2             

Converged after 14 iterations.

Dipole moment: (25.596129, 21.409397, -1.051902) |e|*Ang

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

Kinetic:       -613.703951
Potential:     +460.579167
External:        +0.000000
XC:            -123.264904
Entropy (-ST):   -0.550253
Local:          +10.947554
--------------------------
Free energy:   -265.992386
Extrapolated:  -265.717260

Fermi level: -3.19021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46606    0.23510
  0   295     -3.35331    0.20908
  0   296     -3.31943    0.19613
  0   297     -3.20423    0.13375

  1   294     -3.55989    0.24395
  1   295     -3.47842    0.23674
  1   296     -3.42164    0.22751
  1   297     -3.30335    0.18902



Forces in eV/Ang:
  0 Cu    0.00669   -0.00246    0.03817
  1 Cu    0.00700   -0.00376    0.04627
  2 Cu   -0.01976   -0.00026    0.04276
  3 Cu   -0.00803    0.00140    0.05009
  4 Cu    0.02734   -0.00105   -0.01812
  5 Cu    0.00516   -0.01953    0.01787
  6 Cu   -0.02417    0.03817    0.06776
  7 Cu   -0.00620   -0.00363    0.00920
  8 Cu   -0.00240   -0.00886   -0.00706
  9 Cu   -0.03560   -0.02602   -0.05851
 10 Cu    0.00158   -0.01152   -0.01167
 11 Cu    0.07014   -0.03643   -0.11477
 12 Cu    0.05366   -0.00849    0.01021
 13 Cu    0.02950   -0.04250    0.01075
 14 Cu   -0.08526    0.03689    0.03525
 15 Cu    0.00750   -0.01712    0.00214
 16 Cu   -0.00510    0.00029    0.04098
 17 Cu    0.00271    0.02180    0.02731
 18 Cu    0.00065   -0.00257    0.05012
 19 Cu    0.00382    0.00983    0.04735
 20 Cu   -0.00634   -0.00644   -0.00808
 21 Cu    0.00830   -0.01728   -0.00257
 22 Cu    0.00006    0.00640    0.02261
 23 Cu    0.00371    0.04562   -0.05690
 24 Cu    0.00482    0.00453   -0.00885
 25 Cu    0.01396    0.00451   -0.00231
 26 Cu    0.00615   -0.00090   -0.00289
 27 Cu    0.00573    0.00215    0.00558
 28 Cu    0.00629   -0.00200   -0.00989
 29 Cu    0.02501    0.01272   -0.00278
 30 Cu    0.01448    0.00098    0.05539
 31 Cu    0.00187   -0.01579    0.03130
 32 Cu    0.00696    0.00288   -0.00521
 33 Cu    0.00252    0.00311   -0.02470
 34 Cu    0.00699   -0.00882   -0.00949
 35 Cu    0.00408   -0.00210   -0.00853
 36 Cu    0.04277   -0.00232   -0.00080
 37 Cu    0.01087   -0.01106    0.00328
 38 Cu    0.00456   -0.00269    0.06014
 39 Cu   -0.00514    0.00764    0.05374
 40 Cu    0.00628   -0.01150   -0.00425
 41 Cu    0.00388   -0.01085   -0.01740
 42 Cu   -0.00540    0.01028   -0.00168
 43 Cu   -0.00767    0.00401   -0.01807
 44 Cu   -0.00552    0.00294   -0.00939
 45 Cu    0.00895   -0.00676    0.00563
 46 Cu    0.01789   -0.02118   -0.00779
 47 Cu    0.00461   -0.00168    0.00142
 48 H     0.03309    0.01085    0.00208
 49 H     0.02319   -0.00981    0.01635
 50 H    -0.00117   -0.00741    0.13029
 51 H     0.12124    0.10612   -0.13529
 52 H    -0.09051    0.00287   -0.30705
 53 H    -0.01430   -0.03136    0.02049
 54 H     0.03217    0.01565    0.01185
 55 H     0.00858    0.03072    0.11534
 56 H    -0.03547    0.07394   -0.07184
 57 H    -0.01065   -0.01559    0.00598
 58 H    -0.00079    0.00249   -0.00115
 59 H    -0.00557   -0.07544    0.00286
 60 H    -0.00245   -0.04097    0.00563
 61 H    -0.01710   -0.02459    0.02240
 62 H    -0.01693   -0.03785   -0.01333
 63 H     0.04717    0.03715   -0.00278
 64 H     0.04528   -0.01160    0.01370
 65 O    -0.01387   -0.04084    0.02223
 66 O    -0.10602   -0.03023    0.19771
 67 O     0.00533   -0.02076    0.01483
 68 O     0.02302    0.02583   -0.00854
 69 O    -0.01480    0.01894    0.02702
 70 O    -0.00168   -0.02901    0.01722
 71 O    -0.01034    0.03419    0.04504
 72 O    -0.08908   -0.05296   -0.00270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171469    1.482591   14.193277    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456508    3.707212   14.203301    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734456    1.484919   14.197028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003092    3.716892   14.230711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329961    4.443525   16.294150    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029072    2.208741   16.291222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751417    4.438508   16.344747    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453820    2.207729   16.295771    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735305    5.921395   14.212470    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020221    8.148320   14.199510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299248    5.927375   14.202276    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587876    8.156202   14.189863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597905    6.671240   16.286797    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310084    8.897286   16.289307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030783    6.671643   16.305421    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302116    1.483981   14.190626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602325    3.712465   14.207182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191297    4.439751   16.330887    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594639    2.214668   16.276371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173830    5.925613   14.211977    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454264    8.134751   14.204334    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735838    8.892820   16.271297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461466    6.657167   16.348961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168588    8.887764   16.268907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251174    1.253210   20.032035    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059169    2.116226   19.052717    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848357    2.108103   20.868014    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893964    4.238389   20.083642    ( 0.0000,  0.0000,  0.0000)
  52 H      3.292249    4.619173   17.845045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590739    3.585673   20.078798    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011603    4.656793   19.015371    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498734    1.314719   20.793364    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273233    3.436237   20.276216    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476933    5.924667   20.752521    ( 0.0000,  0.0000,  0.0000)
  58 H      6.794956    6.701404   20.966381    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795079    8.805316   20.030201    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992031    8.945703   19.010397    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641618    7.881374   20.428349    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991234    8.551182   18.963880    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694214    5.691646   20.490095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605454    7.282527   20.539009    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426680    2.133916   19.968988    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849781    4.240394   19.797667    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098435    8.758240   19.925321    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900596    2.150469   21.173779    ( 0.0000,  0.0000,  0.0000)
  69 O      0.101310    6.802149   21.058213    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813417    8.785443   19.968603    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094765    4.463851   19.982107    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170565    6.509643   20.824566    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:00  -3.57   +inf  -265.729231    3             
iter:   2  22:28:03  -4.73  -3.19  -265.724116    3             
iter:   3  22:29:07  -5.24  -3.31  -265.722155    3             
iter:   4  22:30:10  -4.85  -3.38  -265.720389    3             
iter:   5  22:31:13  -5.40  -3.58  -265.719601    3             
iter:   6  22:32:17  -5.45  -3.82  -265.719646    2             
iter:   7  22:33:20  -6.01  -4.02  -265.719435    2             
iter:   8  22:34:23  -6.19  -4.15  -265.719258    2             
iter:   9  22:35:27  -6.45  -4.28  -265.719252    2             
iter:  10  22:36:30  -7.62  -4.44  -265.719248    2             

Converged after 10 iterations.

Dipole moment: (25.498042, 21.988255, -1.052880) |e|*Ang

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

Kinetic:       -613.207390
Potential:     +460.208484
External:        +0.000000
XC:            -123.414341
Entropy (-ST):   -0.550116
Local:          +10.969057
--------------------------
Free energy:   -265.994306
Extrapolated:  -265.719248

Fermi level: -3.19084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46703    0.23515
  0   295     -3.35442    0.20924
  0   296     -3.31985    0.19604
  0   297     -3.20515    0.13393

  1   294     -3.56023    0.24393
  1   295     -3.47990    0.23684
  1   296     -3.42178    0.22741
  1   297     -3.30275    0.18846



Forces in eV/Ang:
  0 Cu    0.00619   -0.00181    0.03852
  1 Cu    0.00673   -0.00310    0.04639
  2 Cu   -0.01970   -0.00025    0.04373
  3 Cu   -0.00803    0.00178    0.05057
  4 Cu    0.02458   -0.00218   -0.02567
  5 Cu    0.00421   -0.01948    0.01542
  6 Cu   -0.01957    0.03747    0.05765
  7 Cu   -0.00622   -0.00435    0.00623
  8 Cu   -0.00583   -0.01200   -0.00586
  9 Cu   -0.03151   -0.02555   -0.06849
 10 Cu    0.00127   -0.01303   -0.00714
 11 Cu    0.06996   -0.03764   -0.11797
 12 Cu    0.04804   -0.01342    0.00529
 13 Cu    0.02999   -0.03860    0.00670
 14 Cu   -0.13249    0.06279    0.15562
 15 Cu    0.00882   -0.01850   -0.00213
 16 Cu   -0.00527    0.00026    0.04166
 17 Cu    0.00278    0.02153    0.02830
 18 Cu    0.00036   -0.00277    0.05083
 19 Cu    0.00389    0.00904    0.04801
 20 Cu   -0.00573   -0.00741   -0.00992
 21 Cu    0.00892   -0.01360   -0.00949
 22 Cu    0.00232    0.00738    0.02296
 23 Cu    0.00570    0.04127   -0.06810
 24 Cu    0.00824    0.00868   -0.01070
 25 Cu    0.01490    0.00519   -0.00217
 26 Cu    0.00656    0.00106   -0.00186
 27 Cu    0.01077    0.00198    0.00473
 28 Cu    0.00832   -0.00014   -0.00952
 29 Cu    0.02096    0.01022   -0.00763
 30 Cu    0.01489    0.00084    0.05615
 31 Cu    0.00209   -0.01560    0.03134
 32 Cu    0.00824    0.00241   -0.00658
 33 Cu    0.00136    0.00268   -0.02922
 34 Cu    0.01330   -0.01641   -0.00799
 35 Cu    0.00718   -0.00516   -0.00981
 36 Cu    0.04720    0.00312    0.00499
 37 Cu    0.01296   -0.00995    0.00357
 38 Cu    0.00503   -0.00263    0.06185
 39 Cu   -0.00530    0.00677    0.05486
 40 Cu    0.00604   -0.01429   -0.00427
 41 Cu    0.00368   -0.01062   -0.02241
 42 Cu   -0.00771    0.01153   -0.00479
 43 Cu   -0.00851    0.00515   -0.02268
 44 Cu   -0.00886    0.01035   -0.00869
 45 Cu    0.00721   -0.00679    0.00506
 46 Cu    0.01619   -0.02674   -0.00935
 47 Cu    0.00631   -0.00050    0.00039
 48 H     0.00674    0.04354    0.00656
 49 H    -0.00108   -0.01185   -0.04381
 50 H     0.08922   -0.02782    0.11143
 51 H    -0.11204    0.01552   -0.00521
 52 H    -0.06844   -0.01267   -0.34868
 53 H     0.00831   -0.00011    0.01511
 54 H     0.02663    0.00642    0.03878
 55 H    -0.00384    0.00945    0.10369
 56 H    -0.12646   -0.05416    0.04995
 57 H    -0.01272   -0.01147    0.01023
 58 H     0.04320    0.00461    0.00826
 59 H    -0.03636   -0.07617    0.00901
 60 H    -0.00037   -0.04257    0.01210
 61 H    -0.01879   -0.03042    0.02947
 62 H    -0.01550   -0.03216    0.01897
 63 H     0.01568   -0.02341   -0.02391
 64 H     0.08965   -0.04315    0.03303
 65 O     0.03168   -0.08894    0.09901
 66 O     0.24432    0.18576   -0.05475
 67 O     0.00806   -0.00574   -0.02817
 68 O    -0.05676    0.07008   -0.00524
 69 O    -0.07737   -0.00061    0.01428
 70 O     0.04813    0.00200    0.02511
 71 O    -0.05594   -0.00133   -0.00500
 72 O    -0.09646    0.06150   -0.00996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171451    1.482548   14.193256    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456391    3.707118   14.203047    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734460    1.484869   14.197001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003374    3.716739   14.230224    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330099    4.443472   16.294190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029176    2.208609   16.291264    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750759    4.438818   16.345633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453855    2.207689   16.295786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735325    5.921548   14.212221    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020254    8.148348   14.199469    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299308    5.927395   14.202273    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587903    8.156209   14.189856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597941    6.671252   16.286822    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310113    8.897282   16.289268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030840    6.671670   16.305410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302162    1.483915   14.190601    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602327    3.712436   14.207125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191409    4.439770   16.330817    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594681    2.214628   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     1.173793    5.925636   14.211868    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454227    8.134813   14.204275    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735866    8.892804   16.271314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461492    6.657111   16.348836    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168607    8.887787   16.268908    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251172    1.253413   20.032069    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059193    2.116194   19.052490    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848699    2.108048   20.868345    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893418    4.238420   20.083686    ( 0.0000,  0.0000,  0.0000)
  52 H      3.293009    4.618393   17.844194    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590749    3.585677   20.078853    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011742    4.656804   19.015523    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498682    1.314815   20.793679    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272665    3.435995   20.276175    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476893    5.924624   20.752540    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795173    6.701441   20.966419    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794924    8.805043   20.030238    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992022    8.945549   19.010434    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641570    7.881308   20.428465    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991181    8.551108   18.963968    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694281    5.691600   20.489987    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605827    7.282385   20.539133    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426791    2.133566   19.969383    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850727    4.241281   19.797375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098471    8.758277   19.925214    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900305    2.150862   21.173576    ( 0.0000,  0.0000,  0.0000)
  69 O      0.101014    6.802151   21.058269    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813617    8.785500   19.968703    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094531    4.463834   19.982081    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170151    6.509944   20.824527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:05  -5.16   +inf  -265.722591    2             
iter:   2  22:46:08  -5.38  -3.66  -265.721739    2             
iter:   3  22:47:11  -6.26  -3.73  -265.720869    2             
iter:   4  22:48:14  -6.03  -4.36  -265.720753    2             
iter:   5  22:49:18  -7.05  -4.51  -265.720733    2             
iter:   6  22:50:21  -7.47  -4.76  -265.720726    2             

Converged after 6 iterations.

Dipole moment: (25.510200, 21.990366, -1.054071) |e|*Ang

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

Kinetic:       -613.258915
Potential:     +460.272499
External:        +0.000000
XC:            -123.398746
Entropy (-ST):   -0.550124
Local:          +10.939499
--------------------------
Free energy:   -265.995788
Extrapolated:  -265.720726

Fermi level: -3.19106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46731    0.23515
  0   295     -3.35472    0.20927
  0   296     -3.32010    0.19605
  0   297     -3.20553    0.13402

  1   294     -3.56037    0.24393
  1   295     -3.48018    0.23685
  1   296     -3.42204    0.22742
  1   297     -3.30295    0.18845



Forces in eV/Ang:
  0 Cu    0.00675   -0.00182    0.03891
  1 Cu    0.00647   -0.00298    0.04736
  2 Cu   -0.01966    0.00003    0.04398
  3 Cu   -0.00751    0.00211    0.05143
  4 Cu    0.02604   -0.00186   -0.02192
  5 Cu    0.00535   -0.01890    0.01604
  6 Cu   -0.02160    0.03782    0.06030
  7 Cu   -0.00636   -0.00324    0.00715
  8 Cu   -0.00439   -0.00939   -0.00474
  9 Cu   -0.02371   -0.02343   -0.06180
 10 Cu    0.00380   -0.00756   -0.00462
 11 Cu    0.06556   -0.03514   -0.11091
 12 Cu    0.04575   -0.01392    0.00535
 13 Cu    0.02844   -0.03312    0.00898
 14 Cu   -0.11389    0.04697    0.12881
 15 Cu    0.01180   -0.01414   -0.00007
 16 Cu   -0.00592    0.00016    0.04250
 17 Cu    0.00240    0.02138    0.02883
 18 Cu    0.00073   -0.00289    0.05151
 19 Cu    0.00366    0.00906    0.04867
 20 Cu   -0.00697   -0.00737   -0.00944
 21 Cu    0.00865   -0.01503   -0.00575
 22 Cu    0.00083    0.00604    0.02409
 23 Cu    0.00823    0.03374   -0.06124
 24 Cu    0.00682    0.00747   -0.00853
 25 Cu    0.00974    0.00060    0.00154
 26 Cu    0.00509    0.00072   -0.00134
 27 Cu    0.00891   -0.00025    0.00762
 28 Cu    0.00678    0.00022   -0.00506
 29 Cu    0.02299    0.00884   -0.01013
 30 Cu    0.01430    0.00095    0.05598
 31 Cu    0.00181   -0.01537    0.03138
 32 Cu    0.00723    0.00297   -0.00638
 33 Cu    0.00204    0.00274   -0.02717
 34 Cu    0.00959   -0.01245   -0.00537
 35 Cu    0.00403   -0.00500   -0.00671
 36 Cu    0.04206   -0.00234   -0.00838
 37 Cu    0.01203   -0.00764    0.00810
 38 Cu    0.00533   -0.00289    0.06166
 39 Cu   -0.00471    0.00670    0.05527
 40 Cu    0.00644   -0.01402   -0.00369
 41 Cu    0.00465   -0.01065   -0.02039
 42 Cu   -0.00594    0.01046   -0.00208
 43 Cu   -0.00552    0.00230   -0.01826
 44 Cu   -0.00580    0.00911   -0.00783
 45 Cu    0.00852   -0.00714    0.00967
 46 Cu    0.01645   -0.02019   -0.02063
 47 Cu    0.00675   -0.00065    0.00487
 48 H     0.01330    0.03033    0.00824
 49 H     0.00632   -0.01018   -0.02123
 50 H     0.07205   -0.02787    0.11535
 51 H    -0.05020    0.00665   -0.02060
 52 H    -0.07516   -0.00937   -0.32898
 53 H     0.00889   -0.00705    0.01538
 54 H     0.02525    0.00938    0.02847
 55 H    -0.00399    0.00928    0.10061
 56 H    -0.13225   -0.04905    0.05681
 57 H    -0.01250   -0.00875    0.01211
 58 H     0.02775    0.00183    0.00783
 59 H    -0.02502   -0.07590    0.00863
 60 H     0.00066   -0.04434    0.01183
 61 H    -0.01678   -0.02833    0.02778
 62 H    -0.01455   -0.03279    0.01052
 63 H     0.01335   -0.02372   -0.02326
 64 H     0.06985   -0.02164    0.02382
 65 O     0.03127   -0.06381    0.06846
 66 O     0.23462    0.13512   -0.02882
 67 O     0.01263   -0.00953   -0.02140
 68 O    -0.02789    0.05545    0.02047
 69 O    -0.05749    0.00949    0.01302
 70 O     0.02865   -0.02842    0.01956
 71 O    -0.02281    0.01923    0.00573
 72 O    -0.08899    0.03013   -0.00374

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171421    1.482475   14.193221    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456191    3.706941   14.202568    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734480    1.484794   14.196958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003923    3.716444   14.229274    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330361    4.443363   16.294274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029375    2.208370   16.291360    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749508    4.439373   16.347315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453939    2.207633   16.295829    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735377    5.921819   14.211752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020313    8.148396   14.199396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299403    5.927416   14.202285    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587951    8.156221   14.189844    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598004    6.671265   16.286885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310163    8.897276   16.289210    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030960    6.671716   16.305376    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302236    1.483802   14.190564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602312    3.712377   14.207023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191602    4.439784   16.330602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594760    2.214557   16.276430    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173733    5.925670   14.211669    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454167    8.134932   14.204156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735930    8.892771   16.271369    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461540    6.657034   16.348521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168646    8.887835   16.268931    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251197    1.253763   20.032147    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059280    2.116140   19.052131    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849305    2.107945   20.869018    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892601    4.238439   20.083704    ( 0.0000,  0.0000,  0.0000)
  52 H      3.294628    4.616753   17.842639    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590769    3.585653   20.078964    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012019    4.656837   19.015781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498571    1.315015   20.794288    ( 0.0000,  0.0000,  0.0000)
  56 H      4.271487    3.435531   20.276097    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476814    5.924551   20.752585    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795541    6.701505   20.966495    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794663    8.804498   20.030310    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992009    8.945230   19.010507    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641487    7.881190   20.428690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991082    8.550963   18.964105    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694405    5.691513   20.489771    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606485    7.282203   20.539341    ( 0.0000,  0.0000,  0.0000)
  65 O      7.427009    2.132979   19.970037    ( 0.0000,  0.0000,  0.0000)
  66 O      3.852579    4.242843   19.796904    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098568    8.758339   19.925030    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899849    2.151597   21.173263    ( 0.0000,  0.0000,  0.0000)
  69 O      0.100513    6.802202   21.058375    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813930    8.785477   19.968877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094215    4.463894   19.982079    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169349    6.510409   20.824478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:38  -4.87   +inf  -265.728536    3             
iter:   2  22:57:41  -4.75  -3.33  -265.726775    3             
iter:   3  22:58:44  -5.58  -3.43  -265.723096    2             
iter:   4  22:59:47  -5.85  -4.05  -265.722905    3             
iter:   5  23:00:50  -6.73  -4.31  -265.722895    2             
iter:   6  23:01:53  -6.98  -4.37  -265.722867    2             
iter:   7  23:02:57  -6.93  -4.67  -265.722843    2             
iter:   8  23:04:00  -7.99  -4.72  -265.722842    2             

Converged after 8 iterations.

Dipole moment: (25.534353, 22.004784, -1.052054) |e|*Ang

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

Kinetic:       -613.264676
Potential:     +460.261211
External:        +0.000000
XC:            -123.384892
Entropy (-ST):   -0.550156
Local:          +10.940594
--------------------------
Free energy:   -265.997920
Extrapolated:  -265.722842

Fermi level: -3.19044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46679    0.23517
  0   295     -3.35427    0.20933
  0   296     -3.31969    0.19614
  0   297     -3.20507    0.13413

  1   294     -3.55977    0.24393
  1   295     -3.47959    0.23686
  1   296     -3.42148    0.22743
  1   297     -3.30216    0.18837



Forces in eV/Ang:
  0 Cu    0.00635   -0.00214    0.03615
  1 Cu    0.00672   -0.00276    0.04516
  2 Cu   -0.01942   -0.00030    0.04130
  3 Cu   -0.00774    0.00191    0.04881
  4 Cu    0.02606   -0.00222   -0.02529
  5 Cu    0.00521   -0.01905    0.01381
  6 Cu   -0.02022    0.03709    0.05636
  7 Cu   -0.00614   -0.00323    0.00510
  8 Cu   -0.00498   -0.00947   -0.00487
  9 Cu   -0.01947   -0.02151   -0.05839
 10 Cu    0.00389   -0.00648   -0.00398
 11 Cu    0.05904   -0.03134   -0.10125
 12 Cu    0.04117   -0.01306   -0.00183
 13 Cu    0.02680   -0.02990    0.00169
 14 Cu   -0.09750    0.04147    0.08102
 15 Cu    0.01156   -0.01461   -0.00612
 16 Cu   -0.00569    0.00003    0.04020
 17 Cu    0.00271    0.02127    0.02564
 18 Cu    0.00076   -0.00272    0.04880
 19 Cu    0.00346    0.00905    0.04594
 20 Cu   -0.00688   -0.00730   -0.01122
 21 Cu    0.00892   -0.01460   -0.00913
 22 Cu    0.00077    0.00562    0.02162
 23 Cu    0.00892    0.02901   -0.05724
 24 Cu    0.00720    0.00730   -0.00819
 25 Cu    0.00846    0.00071    0.00235
 26 Cu    0.00475    0.00101   -0.00080
 27 Cu    0.00884    0.00139    0.00404
 28 Cu    0.00831   -0.00160   -0.00810
 29 Cu    0.02258    0.00821   -0.01547
 30 Cu    0.01443    0.00096    0.05364
 31 Cu    0.00181   -0.01514    0.02905
 32 Cu    0.00720    0.00347   -0.00829
 33 Cu    0.00080    0.00233   -0.03021
 34 Cu    0.01037   -0.01325   -0.00619
 35 Cu    0.00496   -0.00536   -0.00713
 36 Cu    0.04007   -0.00183   -0.01291
 37 Cu    0.01264   -0.00866    0.00392
 38 Cu    0.00507   -0.00286    0.05888
 39 Cu   -0.00483    0.00696    0.05209
 40 Cu    0.00663   -0.01377   -0.00612
 41 Cu    0.00441   -0.01009   -0.02340
 42 Cu   -0.00607    0.01066   -0.00525
 43 Cu   -0.00465    0.00224   -0.01790
 44 Cu   -0.00574    0.00885   -0.00721
 45 Cu    0.00834   -0.00839    0.00550
 46 Cu    0.01555   -0.01699   -0.02485
 47 Cu    0.00561   -0.00200    0.00117
 48 H     0.02688    0.00631    0.00981
 49 H     0.02117   -0.00988    0.01908
 50 H     0.04109   -0.02485    0.12142
 51 H     0.04531    0.01900   -0.05624
 52 H    -0.08308   -0.00660   -0.29767
 53 H     0.00690   -0.00995    0.01511
 54 H     0.02333    0.01077    0.01511
 55 H    -0.00443    0.00764    0.09774
 56 H    -0.12052   -0.03663    0.04809
 57 H    -0.01709    0.00123    0.01598
 58 H    -0.00097   -0.00011    0.00558
 59 H    -0.00683   -0.07434    0.00771
 60 H     0.00118   -0.04273    0.01170
 61 H    -0.01424   -0.02165    0.02378
 62 H    -0.01540   -0.03489   -0.00033
 63 H     0.01042   -0.01944   -0.02277
 64 H     0.03543    0.01707    0.00707
 65 O    -0.00841   -0.03024    0.01725
 66 O     0.09574    0.10193    0.03660
 67 O     0.01046   -0.01954   -0.00323
 68 O     0.00698    0.05287    0.00560
 69 O    -0.01708   -0.00020    0.01038
 70 O     0.00214   -0.01982    0.02036
 71 O    -0.01528    0.01628    0.02309
 72 O    -0.03656   -0.02323    0.02035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171376    1.482369   14.193168    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455925    3.706684   14.201868    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734518    1.484697   14.196902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004720    3.716018   14.227882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330727    4.443200   16.294367    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029667    2.208037   16.291476    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747711    4.440162   16.349586    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454073    2.207558   16.295870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735465    5.922192   14.211072    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020403    8.148467   14.199290    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299529    5.927437   14.202317    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588020    8.156241   14.189831    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598096    6.671290   16.286971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310243    8.897259   16.289116    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031144    6.671780   16.305292    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302344    1.483635   14.190511    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602283    3.712284   14.206869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191866    4.439796   16.330208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594881    2.214450   16.276490    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173652    5.925716   14.211374    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454082    8.135113   14.203977    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736029    8.892713   16.271441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461607    6.656954   16.347978    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168701    8.887904   16.268957    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251322    1.254141   20.032279    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059514    2.116064   19.051849    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850026    2.107808   20.870085    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892013    4.238517   20.083498    ( 0.0000,  0.0000,  0.0000)
  52 H      3.297148    4.614189   17.840530    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590787    3.585581   20.079134    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012432    4.656902   19.016078    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498395    1.315318   20.795193    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269727    3.434899   20.275924    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476669    5.924499   20.752678    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795917    6.701588   20.966599    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794388    8.803673   20.030416    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991993    8.944746   19.010617    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641380    7.881054   20.429011    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990927    8.550731   18.964237    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694575    5.691408   20.489443    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607263    7.282189   20.539545    ( 0.0000,  0.0000,  0.0000)
  65 O      7.427125    2.132320   19.970689    ( 0.0000,  0.0000,  0.0000)
  66 O      3.854637    4.244939   19.796599    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098715    8.758377   19.924863    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899402    2.152686   21.172740    ( 0.0000,  0.0000,  0.0000)
  69 O      0.100013    6.802253   21.058522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814220    8.785420   19.969135    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093852    4.464021   19.982195    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168417    6.510763   20.824550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:11  -4.94   +inf  -265.725710    3             
iter:   2  23:09:14  -6.16  -3.77  -265.725163    3             
iter:   3  23:10:17  -6.05  -3.96  -265.724994    3             
iter:   4  23:11:21  -6.21  -3.97  -265.724849    2             
iter:   5  23:12:24  -6.50  -4.18  -265.724807    2             
iter:   6  23:13:27  -6.73  -4.48  -265.724771    2             
iter:   7  23:14:31  -6.88  -4.58  -265.724788    2             
iter:   8  23:15:34  -7.95  -4.73  -265.724788    2             

Converged after 8 iterations.

Dipole moment: (25.556054, 22.030313, -1.053072) |e|*Ang

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

Kinetic:       -613.492912
Potential:     +460.453725
External:        +0.000000
XC:            -123.352527
Entropy (-ST):   -0.550141
Local:          +10.941996
--------------------------
Free energy:   -265.999858
Extrapolated:  -265.724788

Fermi level: -3.19045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46679    0.23517
  0   295     -3.35428    0.20933
  0   296     -3.31975    0.19616
  0   297     -3.20519    0.13420

  1   294     -3.55975    0.24393
  1   295     -3.47966    0.23686
  1   296     -3.42155    0.22745
  1   297     -3.30205    0.18831



Forces in eV/Ang:
  0 Cu    0.00707   -0.00160    0.03961
  1 Cu    0.00652   -0.00317    0.04730
  2 Cu   -0.01957    0.00015    0.04510
  3 Cu   -0.00722    0.00212    0.05149
  4 Cu    0.02496   -0.00399   -0.02693
  5 Cu    0.00515   -0.01920    0.01443
  6 Cu   -0.01886    0.03552    0.05423
  7 Cu   -0.00621   -0.00432    0.00523
  8 Cu   -0.00371   -0.01020   -0.00380
  9 Cu   -0.01591   -0.01974   -0.05357
 10 Cu    0.00313   -0.00700   -0.00256
 11 Cu    0.05145   -0.02735   -0.08706
 12 Cu    0.03837   -0.01256    0.00153
 13 Cu    0.02479   -0.02570    0.00444
 14 Cu   -0.07166    0.03072    0.02902
 15 Cu    0.01085   -0.01564   -0.00308
 16 Cu   -0.00592    0.00016    0.04222
 17 Cu    0.00205    0.02119    0.02955
 18 Cu    0.00083   -0.00293    0.05076
 19 Cu    0.00377    0.00899    0.04891
 20 Cu   -0.00621   -0.00675   -0.01027
 21 Cu    0.00973   -0.01269   -0.01077
 22 Cu    0.00117    0.00693    0.02185
 23 Cu    0.00850    0.02533   -0.05172
 24 Cu    0.00652    0.00723   -0.00788
 25 Cu    0.00917    0.00115    0.00314
 26 Cu    0.00570   -0.00006   -0.00082
 27 Cu    0.01090    0.00067    0.00732
 28 Cu    0.00877   -0.00212   -0.00374
 29 Cu    0.02167    0.00753   -0.01194
 30 Cu    0.01390    0.00106    0.05743
 31 Cu    0.00150   -0.01526    0.03205
 32 Cu    0.00741    0.00204   -0.00741
 33 Cu    0.00075    0.00134   -0.03077
 34 Cu    0.01036   -0.01396   -0.00520
 35 Cu    0.00616   -0.00469   -0.00502
 36 Cu    0.03304   -0.00154   -0.00963
 37 Cu    0.01311   -0.00775    0.00819
 38 Cu    0.00520   -0.00292    0.06196
 39 Cu   -0.00448    0.00658    0.05542
 40 Cu    0.00571   -0.01335   -0.00479
 41 Cu    0.00470   -0.00847   -0.02337
 42 Cu   -0.00720    0.01135   -0.00583
 43 Cu   -0.00457    0.00314   -0.01613
 44 Cu   -0.00590    0.00875   -0.00573
 45 Cu    0.00623   -0.00884    0.00892
 46 Cu    0.01255   -0.01161   -0.02148
 47 Cu    0.00732   -0.00316    0.00531
 48 H     0.04006   -0.01660    0.01149
 49 H     0.03360   -0.01005    0.05213
 50 H     0.01330   -0.02151    0.12632
 51 H     0.13345    0.03477   -0.09092
 52 H    -0.09499   -0.00255   -0.24883
 53 H     0.00574   -0.01030    0.01453
 54 H     0.02170    0.01198    0.00429
 55 H    -0.00386    0.00773    0.09612
 56 H    -0.10549   -0.01847    0.03609
 57 H    -0.02121    0.00928    0.01901
 58 H    -0.02958   -0.00181    0.00354
 59 H     0.01009   -0.07370    0.00678
 60 H     0.00173   -0.04239    0.01301
 61 H    -0.01178   -0.01509    0.01945
 62 H    -0.01605   -0.03664   -0.00876
 63 H     0.00482   -0.01728   -0.02440
 64 H     0.00345    0.05084   -0.00852
 65 O    -0.03419   -0.00171   -0.01869
 66 O    -0.01587    0.06086    0.07814
 67 O     0.00969   -0.02916    0.00937
 68 O     0.02937    0.04552   -0.00138
 69 O     0.01455   -0.00490    0.00853
 70 O    -0.01739   -0.01767    0.01865
 71 O    -0.00655    0.01260    0.03393
 72 O     0.00819   -0.05791    0.04030

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171323    1.482226   14.193105    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455612    3.706356   14.200972    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734568    1.484576   14.196841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005726    3.715480   14.226124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331183    4.442985   16.294490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030040    2.207632   16.291631    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745514    4.441121   16.352136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454253    2.207458   16.295929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735588    5.922647   14.210209    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020520    8.148559   14.199154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299692    5.927461   14.202374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588115    8.156262   14.189815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598227    6.671321   16.287099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310357    8.897227   16.289010    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031389    6.671859   16.305178    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302486    1.483407   14.190446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602246    3.712160   14.206677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192161    4.439808   16.329652    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595047    2.214310   16.276590    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173548    5.925780   14.210992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453972    8.135357   14.203745    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736151    8.892630   16.271553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461672    6.656904   16.347227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168780    8.887988   16.269011    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251628    1.254414   20.032477    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059971    2.115965   19.051836    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850699    2.107657   20.871583    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892174    4.238757   20.082849    ( 0.0000,  0.0000,  0.0000)
  52 H      3.300520    4.610708   17.838162    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590798    3.585459   20.079359    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012977    4.657006   19.016354    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498156    1.315726   20.796392    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267470    3.434205   20.275587    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476433    5.924516   20.752838    ( 0.0000,  0.0000,  0.0000)
  58 H      6.796133    6.701679   20.966720    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794197    8.802565   20.030550    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991978    8.944095   19.010772    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641262    7.880939   20.429402    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990713    8.550401   18.964315    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694759    5.691298   20.488992    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607977    7.282542   20.539657    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426987    2.131751   19.971134    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856248    4.247324   19.796707    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098910    8.758333   19.924787    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899092    2.154092   21.171951    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099696    6.802276   21.058699    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814374    8.785342   19.969469    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093490    4.464193   19.982494    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167616    6.510803   20.824861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:49  -4.77   +inf  -265.729904    3             
iter:   2  23:21:52  -5.02  -3.44  -265.728726    3             
iter:   3  23:22:55  -5.83  -3.56  -265.726690    2             
iter:   4  23:23:59  -5.63  -4.04  -265.726492    3             
iter:   5  23:25:02  -6.64  -4.30  -265.726495    2             
iter:   6  23:26:05  -7.06  -4.37  -265.726462    2             
iter:   7  23:27:08  -6.42  -4.54  -265.726458    2             
iter:   8  23:28:12  -7.62  -4.69  -265.726458    2             

Converged after 8 iterations.

Dipole moment: (25.561548, 22.067242, -1.051437) |e|*Ang

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

Kinetic:       -613.384280
Potential:     +460.350298
External:        +0.000000
XC:            -123.363036
Entropy (-ST):   -0.550175
Local:          +10.945648
--------------------------
Free energy:   -266.001545
Extrapolated:  -265.726458

Fermi level: -3.19019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46677    0.23520
  0   295     -3.35436    0.20944
  0   296     -3.31984    0.19631
  0   297     -3.20522    0.13437

  1   294     -3.55933    0.24392
  1   295     -3.47958    0.23689
  1   296     -3.42131    0.22745
  1   297     -3.30147    0.18816



Forces in eV/Ang:
  0 Cu    0.00584   -0.00269    0.03538
  1 Cu    0.00692   -0.00304    0.04486
  2 Cu   -0.01932   -0.00093    0.04040
  3 Cu   -0.00806    0.00118    0.04822
  4 Cu    0.02568   -0.00383   -0.02923
  5 Cu    0.00488   -0.01949    0.01186
  6 Cu   -0.01714    0.03475    0.05036
  7 Cu   -0.00576   -0.00367    0.00362
  8 Cu   -0.00469   -0.00912   -0.00368
  9 Cu   -0.00814   -0.01589   -0.04570
 10 Cu    0.00433   -0.00465   -0.00165
 11 Cu    0.04090   -0.02144   -0.07154
 12 Cu    0.02719   -0.01187   -0.00492
 13 Cu    0.02015   -0.01768   -0.00290
 14 Cu   -0.04181    0.01817   -0.04022
 15 Cu    0.01218   -0.01209   -0.00776
 16 Cu   -0.00557    0.00022    0.04005
 17 Cu    0.00318    0.02186    0.02457
 18 Cu    0.00081   -0.00222    0.04804
 19 Cu    0.00325    0.00950    0.04526
 20 Cu   -0.00645   -0.00696   -0.01193
 21 Cu    0.00980   -0.01273   -0.01297
 22 Cu    0.00058    0.00551    0.01979
 23 Cu    0.00973    0.01642   -0.04373
 24 Cu    0.00686    0.00671   -0.00699
 25 Cu    0.00615    0.00036    0.00355
 26 Cu    0.00416    0.00074    0.00003
 27 Cu    0.00931    0.00200    0.00516
 28 Cu    0.01009   -0.00343   -0.00590
 29 Cu    0.01970    0.00437   -0.01545
 30 Cu    0.01483    0.00066    0.05278
 31 Cu    0.00196   -0.01563    0.02849
 32 Cu    0.00731    0.00309   -0.00925
 33 Cu   -0.00124    0.00092   -0.03342
 34 Cu    0.01066   -0.01334   -0.00519
 35 Cu    0.00610   -0.00601   -0.00576
 36 Cu    0.03140   -0.00321   -0.01423
 37 Cu    0.01373   -0.00853    0.00294
 38 Cu    0.00489   -0.00249    0.05806
 39 Cu   -0.00512    0.00784    0.05106
 40 Cu    0.00670   -0.01300   -0.00789
 41 Cu    0.00405   -0.00813   -0.02656
 42 Cu   -0.00656    0.01163   -0.00869
 43 Cu   -0.00227    0.00187   -0.01500
 44 Cu   -0.00460    0.00821   -0.00568
 45 Cu    0.00769   -0.00936    0.00541
 46 Cu    0.01306   -0.00801   -0.02660
 47 Cu    0.00477   -0.00339    0.00224
 48 H     0.04649   -0.02950    0.01185
 49 H     0.03570   -0.01064    0.06123
 50 H    -0.00180   -0.01862    0.12518
 51 H     0.17137    0.05189   -0.10976
 52 H    -0.10678    0.00122   -0.19523
 53 H     0.00543   -0.00758    0.01332
 54 H     0.02008    0.01138    0.00200
 55 H    -0.00089    0.00997    0.09485
 56 H    -0.08793    0.00221    0.02397
 57 H    -0.02185    0.01082    0.01961
 58 H    -0.04862   -0.00309    0.00249
 59 H     0.01964   -0.07247    0.00639
 60 H     0.00210   -0.04213    0.01556
 61 H    -0.00977   -0.01063    0.01600
 62 H    -0.01632   -0.03693   -0.01069
 63 H    -0.00197   -0.01770   -0.02637
 64 H    -0.01273    0.06258   -0.01614
 65 O    -0.04233    0.01598   -0.02832
 66 O    -0.07731    0.01631    0.10751
 67 O     0.00675   -0.03650    0.01627
 68 O     0.03644    0.03442   -0.00610
 69 O     0.03368   -0.00291    0.00807
 70 O    -0.02768   -0.01651    0.01735
 71 O    -0.00276    0.00727    0.03604
 72 O     0.03973   -0.06760    0.05208

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171257    1.482055   14.193032    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455300    3.705987   14.199940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734638    1.484445   14.196781    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006858    3.714877   14.224123    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331655    4.442726   16.294603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030459    2.207208   16.291778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743139    4.442157   16.354503    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454481    2.207356   16.295975    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735749    5.923127   14.209225    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020664    8.148669   14.198994    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299870    5.927484   14.202455    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588224    8.156290   14.189801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598385    6.671367   16.287252    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310507    8.897176   16.288882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031675    6.671934   16.305014    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302661    1.483129   14.190371    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602203    3.712002   14.206444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192472    4.439810   16.328922    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595256    2.214137   16.276694    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173439    5.925851   14.210537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453845    8.135654   14.203465    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736303    8.892519   16.271680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461740    6.656901   16.346255    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168868    8.888084   16.269072    ( 0.0000,  0.0000,  0.0000)
  48 H      0.252139    1.254516   20.032736    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060644    2.115840   19.052123    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851242    2.107509   20.873474    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893246    4.239258   20.081667    ( 0.0000,  0.0000,  0.0000)
  52 H      3.304576    4.606426   17.835884    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590800    3.585306   20.079628    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013630    4.657142   19.016597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497877    1.316240   20.797856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264875    3.433579   20.275040    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476109    5.924606   20.753063    ( 0.0000,  0.0000,  0.0000)
  58 H      6.796088    6.701770   20.966848    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794142    8.801205   20.030706    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991965    8.943289   19.010984    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641147    7.880867   20.429836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990442    8.549979   18.964333    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694916    5.691181   20.488417    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608536    7.283299   20.539637    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426566    2.131368   19.971334    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857085    4.249688   19.797372    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099130    8.758169   19.924833    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898952    2.155721   21.170883    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099659    6.802285   21.058902    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814343    8.785251   19.969865    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093152    4.464376   19.982974    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167123    6.510497   20.825462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:21  -4.63   +inf  -265.729920    3             
iter:   2  23:34:24  -5.78  -3.69  -265.728705    3             
iter:   3  23:35:28  -6.02  -3.89  -265.728299    2             
iter:   4  23:36:31  -5.76  -3.92  -265.727994    2             
iter:   5  23:37:34  -6.33  -4.21  -265.728021    3             
iter:   6  23:38:37  -6.64  -4.37  -265.727965    2             
iter:   7  23:39:40  -6.50  -4.56  -265.727988    2             
iter:   8  23:40:44  -7.42  -4.62  -265.727995    2             

Converged after 8 iterations.

Dipole moment: (25.547750, 22.120638, -1.053427) |e|*Ang

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

Kinetic:       -613.442066
Potential:     +460.409228
External:        +0.000000
XC:            -123.369997
Entropy (-ST):   -0.550161
Local:          +10.949920
--------------------------
Free energy:   -266.003075
Extrapolated:  -265.727995

Fermi level: -3.19024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46668    0.23518
  0   295     -3.35430    0.20940
  0   296     -3.31991    0.19632
  0   297     -3.20546    0.13449

  1   294     -3.55940    0.24392
  1   295     -3.47965    0.23689
  1   296     -3.42140    0.22746
  1   297     -3.30133    0.18807



Forces in eV/Ang:
  0 Cu    0.00746   -0.00122    0.04149
  1 Cu    0.00635   -0.00306    0.04874
  2 Cu   -0.01987    0.00036    0.04702
  3 Cu   -0.00690    0.00247    0.05322
  4 Cu    0.02405   -0.00567   -0.03044
  5 Cu    0.00554   -0.01828    0.01322
  6 Cu   -0.01622    0.03323    0.04839
  7 Cu   -0.00619   -0.00440    0.00443
  8 Cu   -0.00141   -0.00797   -0.00256
  9 Cu   -0.00304   -0.01400   -0.04022
 10 Cu    0.00397   -0.00348    0.00033
 11 Cu    0.03142   -0.01680   -0.05281
 12 Cu    0.02314   -0.01265   -0.00050
 13 Cu    0.01736   -0.01040   -0.00008
 14 Cu   -0.00906    0.00453   -0.10117
 15 Cu    0.01306   -0.01186   -0.00458
 16 Cu   -0.00640    0.00032    0.04390
 17 Cu    0.00167    0.02108    0.03170
 18 Cu    0.00099   -0.00295    0.05213
 19 Cu    0.00390    0.00862    0.05072
 20 Cu   -0.00591   -0.00713   -0.01013
 21 Cu    0.01073   -0.01067   -0.01416
 22 Cu    0.00076    0.00705    0.02084
 23 Cu    0.00982    0.01077   -0.03762
 24 Cu    0.00513    0.00628   -0.00712
 25 Cu    0.00662   -0.00125    0.00381
 26 Cu    0.00487   -0.00173   -0.00167
 27 Cu    0.01150   -0.00217    0.00795
 28 Cu    0.00818   -0.00218   -0.00126
 29 Cu    0.01758    0.00101   -0.01053
 30 Cu    0.01382    0.00109    0.05930
 31 Cu    0.00134   -0.01538    0.03358
 32 Cu    0.00723    0.00144   -0.00809
 33 Cu   -0.00021    0.00029   -0.03375
 34 Cu    0.00853   -0.01165   -0.00325
 35 Cu    0.00662   -0.00427   -0.00205
 36 Cu    0.02181   -0.00360   -0.00980
 37 Cu    0.01271   -0.00464    0.00712
 38 Cu    0.00549   -0.00293    0.06368
 39 Cu   -0.00426    0.00610    0.05718
 40 Cu    0.00497   -0.01334   -0.00576
 41 Cu    0.00535   -0.00677   -0.02577
 42 Cu   -0.00754    0.01140   -0.00881
 43 Cu   -0.00232    0.00120   -0.01342
 44 Cu   -0.00337    0.00786   -0.00447
 45 Cu    0.00534   -0.00793    0.00819
 46 Cu    0.01049   -0.00371   -0.02147
 47 Cu    0.00912   -0.00342    0.00681
 48 H     0.04365   -0.02780    0.01070
 49 H     0.02648   -0.01121    0.04291
 50 H    -0.00001   -0.01678    0.11725
 51 H     0.14201    0.06672   -0.10565
 52 H    -0.12058    0.00548   -0.13218
 53 H     0.00547   -0.00271    0.01144
 54 H     0.01823    0.00889    0.00875
 55 H     0.00347    0.01276    0.09322
 56 H    -0.06935    0.01956    0.01553
 57 H    -0.01827    0.00449    0.01711
 58 H    -0.05164   -0.00345    0.00286
 59 H     0.01873   -0.07091    0.00642
 60 H     0.00195   -0.04200    0.01901
 61 H    -0.00848   -0.00956    0.01391
 62 H    -0.01570   -0.03552   -0.00464
 63 H    -0.00729   -0.01874   -0.02732
 64 H    -0.00689    0.04590   -0.01256
 65 O    -0.02702    0.01569   -0.00915
 66 O    -0.06371   -0.02043    0.09849
 67 O     0.00300   -0.03974    0.01238
 68 O     0.02380    0.02306   -0.00618
 69 O     0.03011    0.00517    0.00900
 70 O    -0.02383   -0.01755    0.01488
 71 O    -0.00384    0.00285    0.02644
 72 O     0.04579   -0.04514    0.04897

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 |  
 |    |    CH    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     1.171197    1.481866   14.192956    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455018    3.705588   14.198810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734723    1.484313   14.196732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008055    3.714238   14.222004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332122    4.442422   16.294733    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030905    2.206810   16.291938    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740804    4.443176   16.356293    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454759    2.207252   16.296029    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735947    5.923597   14.208159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020822    8.148793   14.198809    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300066    5.927495   14.202561    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588351    8.156309   14.189779    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598581    6.671401   16.287447    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310681    8.897115   16.288761    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031991    6.671988   16.304835    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302854    1.482813   14.190299    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602156    3.711822   14.206198    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192745    4.439801   16.328063    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595501    2.213957   16.276830    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173322    5.925927   14.210023    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453709    8.136000   14.203148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736468    8.892392   16.271839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461796    6.656966   16.345113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168990    8.888190   16.269169    ( 0.0000,  0.0000,  0.0000)
  48 H      0.252828    1.254468   20.033044    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061461    2.115686   19.052580    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851680    2.107372   20.875698    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894987    4.240107   20.079995    ( 0.0000,  0.0000,  0.0000)
  52 H      3.309130    4.601455   17.834055    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590796    3.585153   20.079926    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014373    4.657294   19.016852    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497589    1.316867   20.799572    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262084    3.433119   20.274267    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475724    5.924723   20.753336    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795778    6.701858   20.966987    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794207    8.799610   20.030885    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991953    8.942335   19.011272    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641040    7.880837   20.430300    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990120    8.549472   18.964331    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695016    5.691050   20.487721    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608990    7.284329   20.539520    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425976    2.131152   19.971428    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857297    4.251794   19.798501    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099351    8.757868   19.924970    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898891    2.157488   21.169552    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099859    6.802331   21.059138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814165    8.785139   19.970305    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092830    4.464541   19.983565    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166953    6.510006   20.826316    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:31  -4.47   +inf  -265.738041    2             
iter:   2  23:45:34  -4.59  -3.25  -265.735029    2             
iter:   3  23:46:38  -5.45  -3.36  -265.729569    2             
iter:   4  23:47:41  -5.11  -3.96  -265.729351    2             
iter:   5  23:48:44  -6.37  -4.23  -265.729132    2             
iter:   6  23:49:47  -6.21  -4.30  -265.729110    2             
iter:   7  23:50:51  -6.94  -4.49  -265.729097    2             
iter:   8  23:51:54  -7.78  -4.64  -265.729093    2             

Converged after 8 iterations.

Dipole moment: (25.516668, 22.183383, -1.052221) |e|*Ang

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

Kinetic:       -613.246360
Potential:     +460.249897
External:        +0.000000
XC:            -123.411326
Entropy (-ST):   -0.550191
Local:          +10.953792
--------------------------
Free energy:   -266.004189
Extrapolated:  -265.729093

Fermi level: -3.19043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46716    0.23522
  0   295     -3.35479    0.20951
  0   296     -3.32046    0.19647
  0   297     -3.20593    0.13467

  1   294     -3.55945    0.24391
  1   295     -3.48005    0.23692
  1   296     -3.42152    0.22744
  1   297     -3.30107    0.18787



Forces in eV/Ang:
  0 Cu    0.00651   -0.00211    0.03704
  1 Cu    0.00645   -0.00231    0.04590
  2 Cu   -0.01936   -0.00056    0.04215
  3 Cu   -0.00732    0.00220    0.04961
  4 Cu    0.02480   -0.00522   -0.03387
  5 Cu    0.00578   -0.01820    0.01019
  6 Cu   -0.01452    0.03306    0.04337
  7 Cu   -0.00621   -0.00350    0.00209
  8 Cu   -0.00185   -0.00607   -0.00189
  9 Cu    0.00446   -0.00939   -0.03167
 10 Cu    0.00501   -0.00071    0.00123
 11 Cu    0.02086   -0.01017   -0.03648
 12 Cu    0.01170   -0.01148   -0.00713
 13 Cu    0.01260   -0.00153   -0.00765
 14 Cu    0.01966   -0.00704   -0.16443
 15 Cu    0.01410   -0.00743   -0.00898
 16 Cu   -0.00633    0.00025    0.04151
 17 Cu    0.00244    0.02104    0.02654
 18 Cu    0.00118   -0.00254    0.04912
 19 Cu    0.00340    0.00854    0.04698
 20 Cu   -0.00645   -0.00831   -0.01210
 21 Cu    0.01100   -0.01070   -0.01705
 22 Cu   -0.00009    0.00533    0.01866
 23 Cu    0.01075    0.00151   -0.02940
 24 Cu    0.00506    0.00480   -0.00609
 25 Cu    0.00403   -0.00274    0.00426
 26 Cu    0.00351   -0.00210   -0.00038
 27 Cu    0.00965   -0.00175    0.00582
 28 Cu    0.00969   -0.00362   -0.00280
 29 Cu    0.01562   -0.00310   -0.01376
 30 Cu    0.01421    0.00071    0.05425
 31 Cu    0.00168   -0.01494    0.02947
 32 Cu    0.00715    0.00266   -0.01045
 33 Cu   -0.00206    0.00057   -0.03701
 34 Cu    0.00868   -0.00987   -0.00274
 35 Cu    0.00650   -0.00470   -0.00218
 36 Cu    0.01969   -0.00501   -0.01387
 37 Cu    0.01324   -0.00454    0.00222
 38 Cu    0.00528   -0.00268    0.05949
 39 Cu   -0.00458    0.00675    0.05281
 40 Cu    0.00618   -0.01369   -0.00902
 41 Cu    0.00482   -0.00686   -0.02944
 42 Cu   -0.00675    0.01145   -0.01235
 43 Cu   -0.00012   -0.00073   -0.01170
 44 Cu   -0.00173    0.00658   -0.00431
 45 Cu    0.00665   -0.00818    0.00458
 46 Cu    0.01059   -0.00074   -0.02626
 47 Cu    0.00651   -0.00367    0.00400
 48 H     0.03346   -0.01470    0.00879
 49 H     0.01100   -0.01197    0.01014
 50 H     0.01366   -0.01617    0.10468
 51 H     0.05785    0.07760   -0.08230
 52 H    -0.12977    0.00747   -0.08128
 53 H     0.00539    0.00224    0.00950
 54 H     0.01640    0.00552    0.02007
 55 H     0.00747    0.01262    0.08989
 56 H    -0.04833    0.02622    0.01512
 57 H    -0.01227   -0.00526    0.01333
 58 H    -0.03944   -0.00252    0.00476
 59 H     0.00910   -0.06891    0.00695
 60 H     0.00182   -0.04170    0.02163
 61 H    -0.00836   -0.01218    0.01352
 62 H    -0.01501   -0.03323    0.00566
 63 H    -0.00790   -0.01550   -0.02498
 64 H     0.01516    0.00949   -0.00054
 65 O     0.00338    0.00055    0.02747
 66 O     0.00519   -0.04014    0.06843
 67 O    -0.00057   -0.03851    0.00277
 68 O     0.00005    0.01422   -0.00173
 69 O     0.00763    0.01516    0.01027
 70 O    -0.00958   -0.02050    0.01412
 71 O    -0.00543    0.00016    0.01206
 72 O     0.02921   -0.00582    0.03291

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 |  
 |    |    CH    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     1.171138    1.481668   14.192881    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454809    3.705186   14.197623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734831    1.484196   14.196701    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009257    3.713601   14.219855    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332516    4.442078   16.294837    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031353    2.206492   16.292061    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738696    4.444102   16.357054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455097    2.207171   16.296061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736191    5.924004   14.207052    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020997    8.148924   14.198606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300263    5.927485   14.202695    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588489    8.156316   14.189756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598803    6.671427   16.287671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310888    8.897035   16.288635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032327    6.671997   16.304613    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303067    1.482468   14.190230    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602107    3.711617   14.205936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192974    4.439771   16.327045    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595786    2.213770   16.276966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173211    5.925995   14.209458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453576    8.136387   14.202793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736657    8.892244   16.272008    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461844    6.657115   16.343764    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169130    8.888304   16.269283    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253636    1.254359   20.033392    ( 0.0000,  0.0000,  0.0000)
  49 H      7.062323    2.115495   19.052989    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852120    2.107241   20.878207    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896828    4.241402   20.077956    ( 0.0000,  0.0000,  0.0000)
  52 H      3.314074    4.595821   17.832969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590790    3.585031   20.080244    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015198    4.657443   19.017203    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497317    1.317601   20.801545    ( 0.0000,  0.0000,  0.0000)
  56 H      4.259229    3.432858   20.273297    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475314    5.924801   20.753636    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795283    6.701946   20.967149    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794328    8.797774   20.031091    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991943    8.941221   19.011657    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640937    7.880825   20.430794    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989747    8.548886   18.964380    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695055    5.690922   20.486913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609499    7.285387   20.539389    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425419    2.130992   19.971675    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857379    4.253512   19.799894    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099551    8.757427   19.925131    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898749    2.159345   21.167981    ( 0.0000,  0.0000,  0.0000)
  69 O      0.100137    6.802482   21.059420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813937    8.784979   19.970790    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092508    4.464674   19.984173    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166991    6.509593   20.827321    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:42  -4.64   +inf  -265.731757    3             
iter:   2  23:56:45  -5.51  -3.61  -265.730601    3             
iter:   3  23:57:48  -6.13  -3.70  -265.730005    2             
iter:   4  23:58:51  -5.58  -3.93  -265.729706    2             
iter:   5  23:59:55  -6.40  -4.16  -265.729664    3             
iter:   6  00:00:58  -6.73  -4.35  -265.729629    2             
iter:   7  00:02:01  -6.37  -4.49  -265.729653    2             
iter:   8  00:03:05  -7.41  -4.56  -265.729637    2             

Converged after 8 iterations.

Dipole moment: (25.481803, 22.263821, -1.052020) |e|*Ang

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

Kinetic:       -613.149022
Potential:     +460.184766
External:        +0.000000
XC:            -123.447712
Entropy (-ST):   -0.550204
Local:          +10.957434
--------------------------
Free energy:   -266.004739
Extrapolated:  -265.729637

Fermi level: -3.19042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46708    0.23521
  0   295     -3.35475    0.20950
  0   296     -3.32046    0.19648
  0   297     -3.20602    0.13473

  1   294     -3.55952    0.24392
  1   295     -3.48009    0.23692
  1   296     -3.42145    0.22743
  1   297     -3.30068    0.18769



Forces in eV/Ang:
  0 Cu    0.00686   -0.00128    0.03825
  1 Cu    0.00667   -0.00333    0.04569
  2 Cu   -0.02013    0.00016    0.04434
  3 Cu   -0.00752    0.00208    0.05026
  4 Cu    0.02299   -0.00831   -0.03851
  5 Cu    0.00482   -0.01747    0.00942
  6 Cu   -0.01227    0.03013    0.03899
  7 Cu   -0.00583   -0.00422    0.00120
  8 Cu    0.00033   -0.00662   -0.00239
  9 Cu    0.00681   -0.00889   -0.02932
 10 Cu    0.00411   -0.00184    0.00123
 11 Cu    0.01258   -0.00740   -0.02271
 12 Cu    0.00965   -0.01122   -0.00776
 13 Cu    0.01081    0.00041   -0.00951
 14 Cu    0.04080   -0.01509   -0.20379
 15 Cu    0.01296   -0.00903   -0.00944
 16 Cu   -0.00604    0.00035    0.04075
 17 Cu    0.00216    0.02146    0.02867
 18 Cu    0.00063   -0.00272    0.04853
 19 Cu    0.00392    0.00870    0.04750
 20 Cu   -0.00490   -0.00725   -0.01243
 21 Cu    0.01238   -0.00822   -0.02209
 22 Cu    0.00054    0.00692    0.01706
 23 Cu    0.00959   -0.00036   -0.02611
 24 Cu    0.00421    0.00551   -0.00677
 25 Cu    0.00508   -0.00127    0.00192
 26 Cu    0.00420   -0.00223   -0.00287
 27 Cu    0.01189   -0.00218    0.00323
 28 Cu    0.00879   -0.00278   -0.00266
 29 Cu    0.01287   -0.00231   -0.01253
 30 Cu    0.01466    0.00100    0.05660
 31 Cu    0.00167   -0.01595    0.03048
 32 Cu    0.00794    0.00085   -0.01148
 33 Cu   -0.00205   -0.00164   -0.04027
 34 Cu    0.00818   -0.01047   -0.00301
 35 Cu    0.00829   -0.00515   -0.00166
 36 Cu    0.01329   -0.00484   -0.01176
 37 Cu    0.01285   -0.00485    0.00127
 38 Cu    0.00548   -0.00279    0.06046
 39 Cu   -0.00482    0.00636    0.05369
 40 Cu    0.00450   -0.01249   -0.01000
 41 Cu    0.00506   -0.00460   -0.03159
 42 Cu   -0.00852    0.01220   -0.01678
 43 Cu    0.00039    0.00041   -0.01142
 44 Cu   -0.00129    0.00694   -0.00418
 45 Cu    0.00488   -0.00743    0.00186
 46 Cu    0.00840    0.00411   -0.02330
 47 Cu    0.00916   -0.00360    0.00303
 48 H     0.02135    0.00177    0.00700
 49 H    -0.00180   -0.01223   -0.01553
 50 H     0.02884   -0.01627    0.09160
 51 H    -0.04190    0.08438   -0.05186
 52 H    -0.13663    0.00784   -0.03719
 53 H     0.00457    0.00509    0.00779
 54 H     0.01413    0.00278    0.02807
 55 H     0.00881    0.00636    0.08358
 56 H    -0.02405    0.01633    0.02497
 57 H    -0.00693   -0.01165    0.01075
 58 H    -0.01920   -0.00053    0.00750
 59 H    -0.00375   -0.06690    0.00738
 60 H     0.00177   -0.04108    0.02187
 61 H    -0.00900   -0.01698    0.01396
 62 H    -0.01436   -0.03147    0.01452
 63 H    -0.00210   -0.00504   -0.01826
 64 H     0.03978   -0.02772    0.01302
 65 O     0.03251   -0.01795    0.05403
 66 O     0.07807   -0.03734    0.02334
 67 O    -0.00235   -0.03431   -0.00709
 68 O    -0.02107    0.01055    0.00655
 69 O    -0.02036    0.01881    0.01027
 70 O     0.00682   -0.02670    0.01402
 71 O    -0.00372    0.00017    0.00045
 72 O     0.00491    0.02527    0.01090

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 |  
 |    |    CH    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     1.171094    1.481430   14.192792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454681    3.704730   14.196234    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734974    1.484071   14.196686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010542    3.712913   14.217525    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332861    4.441644   16.294914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031844    2.206242   16.292136    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736818    4.444942   16.356245    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455537    2.207087   16.296060    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736508    5.924371   14.205779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021204    8.149088   14.198346    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300498    5.927463   14.202855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588661    8.156309   14.189706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599107    6.671441   16.287931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311154    8.896931   16.288488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032710    6.671965   16.304320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303328    1.482041   14.190155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602069    3.711354   14.205629    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193131    4.439713   16.325746    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596154    2.213549   16.277112    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173098    5.926072   14.208765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453430    8.136872   14.202353    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736882    8.892059   16.272185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461874    6.657419   16.342041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169334    8.888439   16.269422    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254584    1.254312   20.033812    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063224    2.115229   19.053161    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852770    2.107089   20.881276    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898095    4.243474   20.075478    ( 0.0000,  0.0000,  0.0000)
  52 H      3.319857    4.588814   17.832965    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590779    3.584958   20.080612    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016200    4.657583   19.017789    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497050    1.318483   20.804040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256182    3.432701   20.272123    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474869    5.924781   20.753988    ( 0.0000,  0.0000,  0.0000)
  58 H      6.794681    6.702062   20.967385    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794412    8.795424   20.031360    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991934    8.939773   19.012212    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640814    7.880776   20.431394    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989270    8.548136   18.964578    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695081    5.690869   20.485933    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610367    7.286258   20.539353    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425106    2.130703   19.972388    ( 0.0000,  0.0000,  0.0000)
  66 O      3.858018    4.254979   19.801356    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099732    8.756790   19.925248    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898301    2.161497   21.166025    ( 0.0000,  0.0000,  0.0000)
  69 O      0.100280    6.802812   21.059794    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813773    8.784676   19.971391    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092161    4.464783   19.984770    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167061    6.509505   20.828432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:19  -4.58   +inf  -265.732037    3             
iter:   2  00:09:22  -5.66  -3.66  -265.730968    3             
iter:   3  00:10:26  -6.13  -3.75  -265.730529    2             
iter:   4  00:11:29  -5.53  -3.90  -265.730154    3             
iter:   5  00:12:32  -6.37  -4.15  -265.730172    3             
iter:   6  00:13:35  -6.59  -4.33  -265.730129    2             
iter:   7  00:14:39  -6.03  -4.45  -265.730203    2             
iter:   8  00:15:42  -6.93  -4.50  -265.730133    2             
iter:   9  00:16:45  -7.51  -4.63  -265.730118    2             

Converged after 9 iterations.

Dipole moment: (25.450674, 22.370532, -1.050999) |e|*Ang

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

Kinetic:       -612.920241
Potential:     +460.004350
External:        +0.000000
XC:            -123.494625
Entropy (-ST):   -0.550254
Local:          +10.955525
--------------------------
Free energy:   -266.005245
Extrapolated:  -265.730118

Fermi level: -3.18997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46688    0.23525
  0   295     -3.35457    0.20959
  0   296     -3.32030    0.19660
  0   297     -3.20585    0.13490

  1   294     -3.55890    0.24390
  1   295     -3.47985    0.23695
  1   296     -3.42082    0.22740
  1   297     -3.29972    0.18745



Forces in eV/Ang:
  0 Cu    0.00609   -0.00205    0.03588
  1 Cu    0.00643   -0.00309    0.04496
  2 Cu   -0.01935   -0.00076    0.04111
  3 Cu   -0.00748    0.00128    0.04845
  4 Cu    0.02432   -0.00886   -0.04139
  5 Cu    0.00587   -0.01764    0.00779
  6 Cu   -0.01076    0.02947    0.03523
  7 Cu   -0.00632   -0.00338    0.00042
  8 Cu   -0.00025   -0.00503   -0.00089
  9 Cu    0.01116   -0.00536   -0.02189
 10 Cu    0.00546   -0.00106    0.00183
 11 Cu    0.00554   -0.00291   -0.01050
 12 Cu    0.00143   -0.00986   -0.01490
 13 Cu    0.00770    0.00557   -0.01625
 14 Cu    0.05392   -0.02060   -0.22380
 15 Cu    0.01282   -0.00526   -0.01279
 16 Cu   -0.00623    0.00016    0.04070
 17 Cu    0.00270    0.02204    0.02518
 18 Cu    0.00099   -0.00249    0.04764
 19 Cu    0.00334    0.00935    0.04580
 20 Cu   -0.00593   -0.00822   -0.01269
 21 Cu    0.01299   -0.00804   -0.02400
 22 Cu   -0.00074    0.00503    0.01681
 23 Cu    0.00989   -0.00576   -0.01973
 24 Cu    0.00366    0.00434   -0.00486
 25 Cu    0.00384   -0.00195    0.00242
 26 Cu    0.00285   -0.00289   -0.00002
 27 Cu    0.00996   -0.00097   -0.00077
 28 Cu    0.01026   -0.00404   -0.00521
 29 Cu    0.01144   -0.00402   -0.01702
 30 Cu    0.01459    0.00062    0.05305
 31 Cu    0.00189   -0.01594    0.02819
 32 Cu    0.00763    0.00200   -0.01205
 33 Cu   -0.00405   -0.00173   -0.04173
 34 Cu    0.00831   -0.00887   -0.00184
 35 Cu    0.00812   -0.00584   -0.00186
 36 Cu    0.01239   -0.00569   -0.01496
 37 Cu    0.01323   -0.00541   -0.00275
 38 Cu    0.00538   -0.00265    0.05807
 39 Cu   -0.00482    0.00771    0.05129
 40 Cu    0.00622   -0.01236   -0.01164
 41 Cu    0.00459   -0.00405   -0.03361
 42 Cu   -0.00752    0.01271   -0.01942
 43 Cu    0.00178   -0.00071   -0.00933
 44 Cu    0.00105    0.00582   -0.00384
 45 Cu    0.00672   -0.00752   -0.00257
 46 Cu    0.00809    0.00604   -0.02760
 47 Cu    0.00610   -0.00349   -0.00107
 48 H     0.01295    0.01207    0.00675
 49 H    -0.00430   -0.01187   -0.01187
 50 H     0.03161   -0.01607    0.07820
 51 H    -0.10876    0.08739   -0.02843
 52 H    -0.13489    0.00466   -0.01862
 53 H     0.00316    0.00446    0.00615
 54 H     0.01008    0.00185    0.02472
 55 H     0.00642   -0.00942    0.07054
 56 H     0.00798   -0.00991    0.04481
 57 H    -0.00533   -0.00772    0.01161
 58 H     0.00023    0.00231    0.00999
 59 H    -0.01326   -0.06236    0.00746
 60 H     0.00243   -0.03811    0.01865
 61 H    -0.01046   -0.02260    0.01410
 62 H    -0.01430   -0.03097    0.01593
 63 H     0.01005    0.01454   -0.00628
 64 H     0.05080   -0.04641    0.02041
 65 O     0.04712   -0.03260    0.05219
 66 O     0.11934   -0.00767   -0.03441
 67 O    -0.00029   -0.02773   -0.01087
 68 O    -0.02629    0.01917    0.01180
 69 O    -0.04717    0.00877    0.00607
 70 O     0.01810   -0.02605    0.01888
 71 O     0.00354    0.00044    0.00042
 72 O    -0.02269    0.02540   -0.01079

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 |  
 |    |    CH    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     1.171057    1.481161   14.192702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454686    3.704247   14.194678    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735169    1.483945   14.196696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011852    3.712209   14.215108    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333082    4.441121   16.294880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032357    2.206117   16.292084    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735367    4.445611   16.353355    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456092    2.207031   16.295983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736916    5.924645   14.204371    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021444    8.149281   14.198039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300763    5.927419   14.203052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588859    8.156280   14.189656    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599485    6.671454   16.288190    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311504    8.896790   16.288289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033138    6.671874   16.303891    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303649    1.481535   14.190082    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602049    3.711017   14.205273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193219    4.439613   16.324112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596622    2.213284   16.277225    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172996    5.926147   14.207949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453296    8.137457   14.201825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737167    8.891827   16.272327    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461890    6.657908   16.339861    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169581    8.888594   16.269548    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255615    1.254441   20.034311    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064137    2.114875   19.053113    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853705    2.106895   20.884889    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898000    4.246488   20.072708    ( 0.0000,  0.0000,  0.0000)
  52 H      3.326364    4.580371   17.834251    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590757    3.584933   20.081021    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017354    4.657709   19.018614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496771    1.319351   20.807029    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253270    3.432368   20.271011    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474397    5.924690   20.754415    ( 0.0000,  0.0000,  0.0000)
  58 H      6.794157    6.702236   20.967731    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794353    8.792515   20.031704    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991935    8.937961   19.012934    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640645    7.880608   20.432117    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988668    8.547183   18.964959    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695223    5.691097   20.484883    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611771    7.286706   20.539509    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425234    2.130101   19.973624    ( 0.0000,  0.0000,  0.0000)
  66 O      3.859769    4.256458   19.802273    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099914    8.755981   19.925271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897458    2.164065   21.163720    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099972    6.803238   21.060231    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813805    8.784202   19.972181    ( 0.0000,  0.0000,  0.0000)
  71 O      1.091866    4.464871   19.985358    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166872    6.509780   20.829433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:30  -4.43   +inf  -265.734473    3             
iter:   2  00:21:33  -5.52  -3.51  -265.732134    3             
iter:   3  00:22:36  -5.53  -3.75  -265.731434    3             
iter:   4  00:23:40  -6.31  -3.93  -265.731309    2             
iter:   5  00:24:43  -5.76  -4.05  -265.731433    2             
iter:   6  00:25:46  -6.79  -4.24  -265.731332    2             
iter:   7  00:26:49  -6.00  -4.31  -265.731271    2             
iter:   8  00:27:53  -7.20  -4.55  -265.731277    2             
iter:   9  00:28:56  -6.47  -4.62  -265.731234    2             
iter:  10  00:29:59  -7.75  -4.83  -265.731231    2             

Converged after 10 iterations.

Dipole moment: (25.444443, 22.510947, -1.049080) |e|*Ang

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

Kinetic:       -612.924273
Potential:     +460.022139
External:        +0.000000
XC:            -123.505499
Entropy (-ST):   -0.550317
Local:          +10.951561
--------------------------
Free energy:   -266.006390
Extrapolated:  -265.731231

Fermi level: -3.18819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46529    0.23527
  0   295     -3.35283    0.20960
  0   296     -3.31843    0.19656
  0   297     -3.20430    0.13504

  1   294     -3.55694    0.24389
  1   295     -3.47825    0.23697
  1   296     -3.41880    0.22734
  1   297     -3.29745    0.18722



Forces in eV/Ang:
  0 Cu    0.00641   -0.00176    0.03620
  1 Cu    0.00642   -0.00330    0.04518
  2 Cu   -0.01961   -0.00050    0.04179
  3 Cu   -0.00725    0.00143    0.04872
  4 Cu    0.02389   -0.01039   -0.04460
  5 Cu    0.00617   -0.01636    0.00714
  6 Cu   -0.00940    0.02792    0.03200
  7 Cu   -0.00634   -0.00304    0.00017
  8 Cu    0.00179   -0.00315    0.00025
  9 Cu    0.01173   -0.00385   -0.01905
 10 Cu    0.00593   -0.00092    0.00233
 11 Cu    0.00111   -0.00075   -0.00119
 12 Cu    0.00084   -0.00874   -0.01703
 13 Cu    0.00736    0.00670   -0.01737
 14 Cu    0.05753   -0.02222   -0.20981
 15 Cu    0.01164   -0.00457   -0.01222
 16 Cu   -0.00661    0.00033    0.04099
 17 Cu    0.00240    0.02215    0.02615
 18 Cu    0.00090   -0.00238    0.04807
 19 Cu    0.00333    0.00921    0.04613
 20 Cu   -0.00559   -0.00887   -0.01212
 21 Cu    0.01403   -0.00661   -0.02709
 22 Cu   -0.00111    0.00524    0.01681
 23 Cu    0.00902   -0.00662   -0.01667
 24 Cu    0.00259    0.00300   -0.00307
 25 Cu    0.00449   -0.00240    0.00181
 26 Cu    0.00251   -0.00476    0.00067
 27 Cu    0.01018   -0.00269   -0.00412
 28 Cu    0.00876   -0.00394   -0.00451
 29 Cu    0.00965   -0.00354   -0.01720
 30 Cu    0.01455    0.00071    0.05387
 31 Cu    0.00166   -0.01636    0.02859
 32 Cu    0.00769    0.00131   -0.01240
 33 Cu   -0.00414   -0.00245   -0.04347
 34 Cu    0.00692   -0.00697   -0.00039
 35 Cu    0.00877   -0.00502   -0.00045
 36 Cu    0.00825   -0.00498   -0.01334
 37 Cu    0.01195   -0.00409   -0.00302
 38 Cu    0.00581   -0.00253    0.05860
 39 Cu   -0.00454    0.00727    0.05167
 40 Cu    0.00555   -0.01250   -0.01224
 41 Cu    0.00514   -0.00355   -0.03474
 42 Cu   -0.00776    0.01295   -0.02240
 43 Cu    0.00240   -0.00160   -0.00756
 44 Cu    0.00315    0.00411   -0.00264
 45 Cu    0.00708   -0.00675   -0.00457
 46 Cu    0.00685    0.00750   -0.02539
 47 Cu    0.00749   -0.00350   -0.00191
 48 H     0.01441    0.00669    0.00795
 49 H     0.00572   -0.01064    0.02563
 50 H     0.01519   -0.01421    0.06773
 51 H    -0.08458    0.08693   -0.02899
 52 H    -0.12676   -0.00136   -0.02104
 53 H     0.00226    0.00071    0.00504
 54 H     0.00487    0.00307    0.00956
 55 H     0.00220   -0.02732    0.05398
 56 H     0.03841   -0.03943    0.06490
 57 H    -0.00865    0.00675    0.01620
 58 H     0.00344    0.00385    0.01053
 59 H    -0.01188   -0.05582    0.00681
 60 H     0.00361   -0.03345    0.01343
 61 H    -0.01142   -0.02525    0.01219
 62 H    -0.01474   -0.03250    0.00662
 63 H     0.02050    0.03062    0.00475
 64 H     0.03567   -0.03044    0.01480
 65 O     0.03316   -0.02579    0.00826
 66 O     0.04573    0.02315   -0.05703
 67 O     0.00357   -0.02336   -0.00139
 68 O    -0.00798    0.02918    0.01411
 69 O    -0.04826   -0.01298   -0.00040
 70 O     0.01336   -0.02320    0.02474
 71 O     0.01582    0.00064    0.01354
 72 O    -0.01676   -0.01312   -0.01370

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 |  
 |    |    CH    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     1.171048    1.480878   14.192623    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454836    3.703746   14.192958    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735429    1.483817   14.196738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013145    3.711509   14.212696    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333176    4.440513   16.294694    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032899    2.206133   16.291877    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734450    4.446061   16.348295    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456758    2.207005   16.295822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737412    5.924813   14.202835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021708    8.149492   14.197702    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301070    5.927347   14.203279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589082    8.156203   14.189612    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599948    6.671447   16.288407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311930    8.896610   16.288042    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033603    6.671729   16.303304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304020    1.480962   14.190026    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602062    3.710613   14.204883    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193205    4.439475   16.322150    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597190    2.212984   16.277303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172913    5.926210   14.207021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453198    8.138126   14.201218    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737522    8.891550   16.272408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461888    6.658601   16.337227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169892    8.888764   16.269649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.256766    1.254694   20.034910    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065177    2.114433   19.053281    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854769    2.106657   20.889017    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896723    4.250545   20.069574    ( 0.0000,  0.0000,  0.0000)
  52 H      3.333497    4.570461   17.836766    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590723    3.584913   20.081465    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018606    4.657841   19.019523    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496439    1.319976   20.810399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250870    3.431483   20.270287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473848    5.924692   20.754988    ( 0.0000,  0.0000,  0.0000)
  58 H      6.793744    6.702484   20.968204    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794154    8.789050   20.032122    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991963    8.935794   19.013780    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640404    7.880263   20.432957    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987920    8.545972   18.965430    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695614    5.691810   20.483887    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613587    7.286872   20.539814    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425685    2.129228   19.974922    ( 0.0000,  0.0000,  0.0000)
  66 O      3.861894    4.258294   19.802326    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100144    8.755013   19.925301    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896410    2.167190   21.161102    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099146    6.803510   21.060664    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813998    8.783560   19.973251    ( 0.0000,  0.0000,  0.0000)
  71 O      1.091772    4.464939   19.986093    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166471    6.509985   20.830284    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:41  -4.26   +inf  -265.740428    3             
iter:   2  00:32:44  -4.84  -3.31  -265.735759    3             
iter:   3  00:33:47  -5.40  -3.45  -265.733694    3             
iter:   4  00:34:50  -5.77  -3.68  -265.732918    3             
iter:   5  00:35:54  -5.91  -3.99  -265.732974    2             
iter:   6  00:36:57  -6.44  -4.08  -265.732923    2             
iter:   7  00:38:00  -6.35  -4.25  -265.732840    2             
iter:   8  00:39:04  -7.37  -4.50  -265.732815    2             
iter:   9  00:40:07  -6.82  -4.51  -265.732815    2             
iter:  10  00:41:10  -7.84  -4.73  -265.732808    2             

Converged after 10 iterations.

Dipole moment: (25.463040, 22.677796, -1.044159) |e|*Ang

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

Kinetic:       -612.936615
Potential:     +460.032325
External:        +0.000000
XC:            -123.505190
Entropy (-ST):   -0.550400
Local:          +10.951871
--------------------------
Free energy:   -266.008008
Extrapolated:  -265.732808

Fermi level: -3.18401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46128    0.23530
  0   295     -3.34870    0.20962
  0   296     -3.31417    0.19653
  0   297     -3.20035    0.13519

  1   294     -3.55222    0.24386
  1   295     -3.47434    0.23700
  1   296     -3.41422    0.22726
  1   297     -3.29267    0.18694



Forces in eV/Ang:
  0 Cu    0.00641   -0.00154    0.03714
  1 Cu    0.00643   -0.00368    0.04591
  2 Cu   -0.01977   -0.00044    0.04304
  3 Cu   -0.00737    0.00114    0.04957
  4 Cu    0.02382   -0.01277   -0.04888
  5 Cu    0.00640   -0.01551    0.00555
  6 Cu   -0.00743    0.02584    0.02745
  7 Cu   -0.00633   -0.00302   -0.00095
  8 Cu    0.00375   -0.00129    0.00045
  9 Cu    0.01092   -0.00238   -0.01404
 10 Cu    0.00610   -0.00104    0.00182
 11 Cu   -0.00240    0.00110    0.00737
 12 Cu   -0.00099   -0.00633   -0.01733
 13 Cu    0.00621    0.00858   -0.01780
 14 Cu    0.05049   -0.01886   -0.16055
 15 Cu    0.01049   -0.00087   -0.01099
 16 Cu   -0.00649    0.00040    0.04176
 17 Cu    0.00227    0.02248    0.02724
 18 Cu    0.00080   -0.00244    0.04839
 19 Cu    0.00358    0.00953    0.04704
 20 Cu   -0.00520   -0.00913   -0.01242
 21 Cu    0.01576   -0.00501   -0.03086
 22 Cu   -0.00175    0.00521    0.01563
 23 Cu    0.00765   -0.00619   -0.01203
 24 Cu    0.00145    0.00127   -0.00217
 25 Cu    0.00475   -0.00254    0.00078
 26 Cu    0.00195   -0.00612    0.00020
 27 Cu    0.00967   -0.00558   -0.00507
 28 Cu    0.00722   -0.00394   -0.00345
 29 Cu    0.00645   -0.00485   -0.01631
 30 Cu    0.01470    0.00061    0.05502
 31 Cu    0.00177   -0.01677    0.02921
 32 Cu    0.00793    0.00061   -0.01333
 33 Cu   -0.00502   -0.00377   -0.04625
 34 Cu    0.00555   -0.00457    0.00009
 35 Cu    0.00897   -0.00441    0.00048
 36 Cu    0.00751   -0.00362   -0.00857
 37 Cu    0.01050   -0.00191   -0.00323
 38 Cu    0.00579   -0.00257    0.05906
 39 Cu   -0.00468    0.00750    0.05231
 40 Cu    0.00509   -0.01182   -0.01402
 41 Cu    0.00549   -0.00209   -0.03697
 42 Cu   -0.00834    0.01361   -0.02701
 43 Cu    0.00352   -0.00254   -0.00478
 44 Cu    0.00547    0.00236   -0.00266
 45 Cu    0.00783   -0.00606   -0.00527
 46 Cu    0.00706    0.00536   -0.02131
 47 Cu    0.00790   -0.00347   -0.00242
 48 H     0.02276   -0.00843    0.00956
 49 H     0.01561   -0.01031    0.06015
 50 H    -0.00564   -0.01051    0.06072
 51 H     0.00055    0.08454   -0.04674
 52 H    -0.10785   -0.01359   -0.05038
 53 H     0.00339   -0.00225    0.00495
 54 H     0.00120    0.00441   -0.00344
 55 H     0.00068   -0.03269    0.04263
 56 H     0.04975   -0.04065    0.06502
 57 H    -0.01344    0.01805    0.02030
 58 H    -0.01229    0.00198    0.00899
 59 H    -0.00158   -0.05074    0.00645
 60 H     0.00488   -0.03082    0.01250
 61 H    -0.01158   -0.02432    0.00887
 62 H    -0.01559   -0.03497   -0.00457
 63 H     0.01806    0.02500    0.00469
 64 H     0.00798    0.00297    0.00246
 65 O     0.01534   -0.00413   -0.02612
 66 O    -0.07552    0.01942   -0.04453
 67 O     0.00656   -0.02559    0.01181
 68 O     0.00937    0.01934    0.01463
 69 O    -0.02566   -0.02461   -0.00168
 70 O     0.00008   -0.02414    0.02463
 71 O     0.02633    0.00037    0.01973
 72 O     0.02080   -0.03992    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        |  
 |  H O    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    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     1.171101    1.480602   14.192558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455141    3.703241   14.191099    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735768    1.483685   14.196811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014373    3.710838   14.210400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333109    4.439835   16.294318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033463    2.206337   16.291477    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734090    4.446283   16.341284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457541    2.207059   16.295573    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737997    5.924869   14.201198    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021985    8.149705   14.197339    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301432    5.927240   14.203526    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589326    8.156049   14.189570    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600507    6.671375   16.288560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312425    8.896386   16.287750    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034074    6.671508   16.302534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304435    1.480343   14.189997    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602123    3.710137   14.204469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193079    4.439309   16.319883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597856    2.212675   16.277335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172867    5.926246   14.206000    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453175    8.138871   14.200523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737973    8.891226   16.272406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461875    6.659493   16.334122    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170289    8.888949   16.269713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.258193    1.254874   20.035652    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066507    2.113885   19.054216    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855699    2.106404   20.893709    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895281    4.255836   20.065698    ( 0.0000,  0.0000,  0.0000)
  52 H      3.341416    4.558771   17.840192    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590699    3.584855   20.081954    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019917    4.658002   19.020352    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496030    1.320225   20.814101    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249240    3.429917   20.270104    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473136    5.924965   20.755805    ( 0.0000,  0.0000,  0.0000)
  58 H      6.793228    6.702790   20.968806    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793935    8.784969   20.032627    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992046    8.933223   19.014769    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640066    7.879700   20.433893    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986979    8.544395   18.965846    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696273    5.693010   20.482951    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615506    7.287171   20.540124    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426276    2.128331   19.975811    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862756    4.260473   19.801526    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100473    8.753804   19.925525    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895377    2.170825   21.158152    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098016    6.803427   21.061078    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814193    8.782689   19.974663    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092077    4.464984   19.987093    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166356    6.509711   20.831185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:54  -4.11   +inf  -265.746130    3             
iter:   2  00:45:57  -4.64  -3.21  -265.739367    3             
iter:   3  00:47:01  -5.19  -3.35  -265.735943    3             
iter:   4  00:48:04  -5.52  -3.58  -265.734676    3             
iter:   5  00:49:07  -5.69  -3.91  -265.734724    2             
iter:   6  00:50:10  -6.14  -3.98  -265.734647    2             
iter:   7  00:51:14  -6.12  -4.17  -265.734558    2             
iter:   8  00:52:17  -7.10  -4.36  -265.734507    2             
iter:   9  00:53:20  -6.48  -4.39  -265.734494    2             
iter:  10  00:54:24  -7.70  -4.63  -265.734484    2             

Converged after 10 iterations.

Dipole moment: (25.493969, 22.877623, -1.035499) |e|*Ang

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

Kinetic:       -612.965637
Potential:     +460.054779
External:        +0.000000
XC:            -123.501302
Entropy (-ST):   -0.550521
Local:          +10.952937
--------------------------
Free energy:   -266.009744
Extrapolated:  -265.734484

Fermi level: -3.17712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45468    0.23534
  0   295     -3.34188    0.20964
  0   296     -3.30716    0.19648
  0   297     -3.19368    0.13533

  1   294     -3.54460    0.24382
  1   295     -3.46775    0.23704
  1   296     -3.40685    0.22716
  1   297     -3.28508    0.18660



Forces in eV/Ang:
  0 Cu    0.00636   -0.00132    0.03699
  1 Cu    0.00644   -0.00369    0.04587
  2 Cu   -0.01983   -0.00039    0.04334
  3 Cu   -0.00739    0.00116    0.04948
  4 Cu    0.02405   -0.01490   -0.05393
  5 Cu    0.00662   -0.01438    0.00374
  6 Cu   -0.00553    0.02409    0.02285
  7 Cu   -0.00629   -0.00260   -0.00223
  8 Cu    0.00535    0.00018    0.00057
  9 Cu    0.00759   -0.00168   -0.01122
 10 Cu    0.00584   -0.00161    0.00035
 11 Cu   -0.00333    0.00151    0.01055
 12 Cu   -0.00017   -0.00388   -0.01811
 13 Cu    0.00587    0.00724   -0.01829
 14 Cu    0.03407   -0.01336   -0.08393
 15 Cu    0.00843    0.00196   -0.00985
 16 Cu   -0.00648    0.00034    0.04181
 17 Cu    0.00221    0.02251    0.02733
 18 Cu    0.00070   -0.00250    0.04795
 19 Cu    0.00365    0.00950    0.04699
 20 Cu   -0.00481   -0.00974   -0.01289
 21 Cu    0.01755   -0.00390   -0.03544
 22 Cu   -0.00235    0.00474    0.01418
 23 Cu    0.00547   -0.00347   -0.01015
 24 Cu    0.00080   -0.00030   -0.00164
 25 Cu    0.00557   -0.00234   -0.00162
 26 Cu    0.00186   -0.00669   -0.00011
 27 Cu    0.00910   -0.00700   -0.00683
 28 Cu    0.00614   -0.00347   -0.00314
 29 Cu    0.00375   -0.00440   -0.01563
 30 Cu    0.01478    0.00057    0.05516
 31 Cu    0.00178   -0.01685    0.02898
 32 Cu    0.00827    0.00021   -0.01409
 33 Cu   -0.00597   -0.00479   -0.04937
 34 Cu    0.00480   -0.00229    0.00015
 35 Cu    0.00925   -0.00408    0.00018
 36 Cu    0.00836   -0.00235   -0.00413
 37 Cu    0.00932   -0.00106   -0.00564
 38 Cu    0.00588   -0.00258    0.05871
 39 Cu   -0.00473    0.00740    0.05207
 40 Cu    0.00483   -0.01140   -0.01600
 41 Cu    0.00570   -0.00103   -0.03967
 42 Cu   -0.00890    0.01421   -0.03257
 43 Cu    0.00457   -0.00320   -0.00293
 44 Cu    0.00696    0.00061   -0.00310
 45 Cu    0.00843   -0.00437   -0.00633
 46 Cu    0.00707    0.00255   -0.01754
 47 Cu    0.00771   -0.00275   -0.00345
 48 H     0.02833   -0.01922    0.00925
 49 H     0.00798   -0.01151    0.04839
 50 H    -0.01431   -0.00585    0.04888
 51 H     0.04851    0.07445   -0.04994
 52 H    -0.08218   -0.02863   -0.09773
 53 H     0.00875    0.00034    0.00471
 54 H    -0.00181    0.00320   -0.00102
 55 H     0.00586   -0.01872    0.03672
 56 H     0.02926    0.00976    0.03446
 57 H    -0.01243    0.00966    0.01753
 58 H    -0.03464   -0.00377    0.00580
 59 H     0.00781   -0.04495    0.00687
 60 H     0.00560   -0.02930    0.01821
 61 H    -0.01112   -0.02203    0.00549
 62 H    -0.01478   -0.03414   -0.00400
 63 H     0.00312   -0.00379   -0.00597
 64 H    -0.00704    0.01883   -0.00322
 65 O     0.02078    0.01165   -0.00567
 66 O    -0.10563   -0.03529   -0.01569
 67 O     0.00618   -0.03184    0.01263
 68 O     0.00323   -0.00537    0.00774
 69 O    -0.00354   -0.01049    0.00578
 70 O    -0.00856   -0.02376    0.01832
 71 O     0.02373   -0.00236    0.00798
 72 O     0.05064   -0.02112    0.01842

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 |  
 |    |    CH    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     1.171249    1.480359   14.192512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455570    3.702737   14.189106    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736198    1.483536   14.196897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015514    3.710202   14.208286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332879    4.439116   16.293698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034055    2.206733   16.290837    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734130    4.446314   16.333225    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458427    2.207249   16.295233    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738650    5.924843   14.199456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022267    8.149896   14.196951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301874    5.927094   14.203757    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589593    8.155794   14.189523    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601172    6.671202   16.288604    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312985    8.896119   16.287410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034511    6.671208   16.301549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304891    1.479705   14.189998    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602251    3.709584   14.204022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192852    4.439132   16.317344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598623    2.212371   16.277273    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172883    5.926238   14.204900    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453267    8.139674   14.199716    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738546    8.890874   16.272290    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461859    6.660562   16.330534    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170783    8.889160   16.269714    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260059    1.254778   20.036560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068051    2.113183   19.055880    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856326    2.106195   20.898910    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894503    4.262443   20.060825    ( 0.0000,  0.0000,  0.0000)
  52 H      3.350517    4.544827   17.843773    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590793    3.584793   20.082494    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021237    4.658185   19.021131    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495631    1.320265   20.818129    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248161    3.428413   20.270095    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472239    5.925415   20.756873    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792194    6.703060   20.969509    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793856    8.780228   20.033245    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992210    8.930181   19.016033    ( 0.0000,  0.0000,  0.0000)
  61 H      0.639612    7.878903   20.434888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985815    8.542377   18.966205    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696997    5.694285   20.481900    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617296    7.287898   20.540347    ( 0.0000,  0.0000,  0.0000)
  65 O      7.427134    2.127668   19.976575    ( 0.0000,  0.0000,  0.0000)
  66 O      3.861621    4.262081   19.800203    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100916    8.752180   19.925993    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894269    2.174633   21.154717    ( 0.0000,  0.0000,  0.0000)
  69 O      0.096890    6.803164   21.061601    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814244    8.781537   19.976379    ( 0.0000,  0.0000,  0.0000)
  71 O      1.092818    4.464954   19.988208    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167093    6.509175   20.832431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:38  -4.02   +inf  -265.747772    3             
iter:   2  00:59:41  -4.69  -3.22  -265.740205    3             
iter:   3  01:00:44  -5.19  -3.36  -265.737507    3             
iter:   4  01:01:48  -5.47  -3.54  -265.736121    3             
iter:   5  01:02:51  -5.42  -3.84  -265.736273    2             
iter:   6  01:03:54  -6.11  -3.91  -265.736070    3             
iter:   7  01:04:58  -5.96  -4.07  -265.735966    3             
iter:   8  01:06:01  -6.91  -4.32  -265.735911    2             
iter:   9  01:07:04  -6.25  -4.32  -265.735894    2             
iter:  10  01:08:08  -7.40  -4.53  -265.735870    2             

Converged after 10 iterations.

Dipole moment: (25.523509, 23.116442, -1.025182) |e|*Ang

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

Kinetic:       -612.983567
Potential:     +460.077269
External:        +0.000000
XC:            -123.508903
Entropy (-ST):   -0.550653
Local:          +10.954658
--------------------------
Free energy:   -266.011196
Extrapolated:  -265.735870

Fermi level: -3.16881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.44672    0.23538
  0   295     -3.33361    0.20965
  0   296     -3.29870    0.19641
  0   297     -3.18555    0.13544

  1   294     -3.53550    0.24377
  1   295     -3.45975    0.23708
  1   296     -3.39799    0.22705
  1   297     -3.27595    0.18622



Forces in eV/Ang:
  0 Cu    0.00631   -0.00106    0.03674
  1 Cu    0.00662   -0.00391    0.04589
  2 Cu   -0.02003   -0.00030    0.04340
  3 Cu   -0.00750    0.00092    0.04944
  4 Cu    0.02463   -0.01669   -0.05806
  5 Cu    0.00678   -0.01325    0.00208
  6 Cu   -0.00388    0.02244    0.01892
  7 Cu   -0.00607   -0.00214   -0.00332
  8 Cu    0.00687    0.00120    0.00089
  9 Cu    0.00384   -0.00073   -0.00882
 10 Cu    0.00527   -0.00143   -0.00117
 11 Cu   -0.00303    0.00166    0.01026
 12 Cu    0.00130   -0.00143   -0.01838
 13 Cu    0.00569    0.00504   -0.01827
 14 Cu    0.01602   -0.00880   -0.00094
 15 Cu    0.00684    0.00434   -0.00952
 16 Cu   -0.00644    0.00022    0.04202
 17 Cu    0.00212    0.02284    0.02731
 18 Cu    0.00064   -0.00259    0.04785
 19 Cu    0.00385    0.00970    0.04696
 20 Cu   -0.00436   -0.01030   -0.01311
 21 Cu    0.01916   -0.00323   -0.03902
 22 Cu   -0.00286    0.00410    0.01322
 23 Cu    0.00299   -0.00048   -0.00923
 24 Cu    0.00056   -0.00229   -0.00118
 25 Cu    0.00582   -0.00257   -0.00412
 26 Cu    0.00237   -0.00681   -0.00004
 27 Cu    0.00757   -0.00733   -0.00903
 28 Cu    0.00543   -0.00283   -0.00247
 29 Cu    0.00223   -0.00374   -0.01509
 30 Cu    0.01502    0.00057    0.05503
 31 Cu    0.00172   -0.01722    0.02862
 32 Cu    0.00867   -0.00029   -0.01437
 33 Cu   -0.00691   -0.00572   -0.05211
 34 Cu    0.00417    0.00011    0.00009
 35 Cu    0.00902   -0.00330   -0.00026
 36 Cu    0.00986   -0.00175   -0.00219
 37 Cu    0.00767   -0.00072   -0.00725
 38 Cu    0.00591   -0.00259    0.05855
 39 Cu   -0.00488    0.00754    0.05199
 40 Cu    0.00470   -0.01095   -0.01753
 41 Cu    0.00583   -0.00025   -0.04202
 42 Cu   -0.00920    0.01481   -0.03737
 43 Cu    0.00614   -0.00379   -0.00132
 44 Cu    0.00760   -0.00164   -0.00340
 45 Cu    0.00864   -0.00167   -0.00780
 46 Cu    0.00712   -0.00007   -0.01559
 47 Cu    0.00725   -0.00174   -0.00440
 48 H     0.02511   -0.01614    0.00724
 49 H    -0.01142   -0.01310    0.00579
 50 H    -0.00756   -0.00196    0.03210
 51 H     0.00200    0.05305   -0.02072
 52 H    -0.05470   -0.04392   -0.14784
 53 H     0.01659    0.00618    0.00422
 54 H    -0.00538    0.00072    0.01075
 55 H     0.01173   -0.00112    0.03016
 56 H    -0.01160    0.07607   -0.00555
 57 H    -0.00609   -0.01324    0.00950
 58 H    -0.04155   -0.01026    0.00316
 59 H     0.00705   -0.03857    0.00838
 60 H     0.00638   -0.02813    0.02515
 61 H    -0.01131   -0.02227    0.00444
 62 H    -0.01224   -0.02950    0.01027
 63 H    -0.00461   -0.02637   -0.01330
 64 H     0.00506    0.00102    0.00532
 65 O     0.04695    0.00827    0.04575
 66 O    -0.00042   -0.08614   -0.01194
 67 O     0.00315   -0.03602   -0.00336
 68 O    -0.01614   -0.02706    0.00500
 69 O    -0.00380    0.01730    0.01565
 70 O    -0.00363   -0.02665    0.01052
 71 O     0.00918   -0.00271   -0.01278
 72 O     0.03472    0.02217    0.01016

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 |  
 |    |    CH    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     1.171529    1.480169   14.192493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456058    3.702251   14.186999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736715    1.483374   14.196968    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016569    3.709606   14.206357    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332510    4.438398   16.292799    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034679    2.207291   16.289933    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734280    4.446211   16.325571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459395    2.207627   16.294794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739333    5.924790   14.197602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022551    8.150030   14.196544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302406    5.926903   14.203921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589894    8.155427   14.189474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601925    6.670913   16.288486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313604    8.895819   16.287029    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034886    6.670839   16.300330    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305382    1.479092   14.190030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602454    3.708960   14.203534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192565    4.438954   16.314560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599470    2.212078   16.277080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172995    5.926173   14.203746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453494    8.140497   14.198786    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739256    8.890540   16.272022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461852    6.661758   16.326468    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171377    8.889413   16.269629    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262357    1.254432   20.037613    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069456    2.112277   19.057550    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856751    2.106094   20.904388    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893601    4.270095   20.055362    ( 0.0000,  0.0000,  0.0000)
  52 H      3.361221    4.528267   17.846433    ( 0.0000,  0.0000,  0.0000)
  53 H      0.591182    3.584835   20.083085    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022486    4.658351   19.022078    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495363    1.320410   20.822418    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246886    3.428243   20.269573    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471256    5.925620   20.758074    ( 0.0000,  0.0000,  0.0000)
  58 H      6.790450    6.703162   20.970271    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793917    8.774861   20.034019    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992481    8.926626   19.017740    ( 0.0000,  0.0000,  0.0000)
  61 H      0.639018    7.877826   20.435931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984451    8.539944   18.966770    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697649    5.695204   20.480577    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619181    7.288746   20.540641    ( 0.0000,  0.0000,  0.0000)
  65 O      7.428796    2.127190   19.978185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.860338    4.262065   19.798373    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101430    8.750000   19.926420    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892724    2.178201   21.150750    ( 0.0000,  0.0000,  0.0000)
  69 O      0.095756    6.803228   21.062434    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814231    8.780008   19.978287    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093771    4.464837   19.989054    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168459    6.509158   20.833903    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:11:52  -3.96   +inf  -265.749820    3             
iter:   2  01:12:55  -4.68  -3.21  -265.741378    3             
iter:   3  01:13:58  -5.18  -3.35  -265.738622    3             
iter:   4  01:15:02  -5.44  -3.54  -265.737249    3             
iter:   5  01:16:05  -5.36  -3.81  -265.737398    3             
iter:   6  01:17:08  -6.15  -3.89  -265.737158    3             
iter:   7  01:18:11  -5.86  -4.05  -265.737095    2             
iter:   8  01:19:15  -6.73  -4.28  -265.737050    2             
iter:   9  01:20:18  -6.11  -4.24  -265.737006    2             
iter:  10  01:21:21  -7.23  -4.48  -265.736972    2             
iter:  11  01:22:25  -7.48  -4.57  -265.736982    2             

Converged after 11 iterations.

Dipole moment: (25.561062, 23.398051, -1.017044) |e|*Ang

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

Kinetic:       -612.917438
Potential:     +460.035453
External:        +0.000000
XC:            -123.533996
Entropy (-ST):   -0.550721
Local:          +10.954360
--------------------------
Free energy:   -266.012342
Extrapolated:  -265.736982

Fermi level: -3.16201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.44043    0.23545
  0   295     -3.32675    0.20963
  0   296     -3.29163    0.19630
  0   297     -3.17881    0.13547

  1   294     -3.52807    0.24373
  1   295     -3.45341    0.23713
  1   296     -3.39056    0.22692
  1   297     -3.26823    0.18578



Forces in eV/Ang:
  0 Cu    0.00608   -0.00112    0.03634
  1 Cu    0.00613   -0.00239    0.04578
  2 Cu   -0.01952   -0.00051    0.04305
  3 Cu   -0.00711    0.00224    0.04933
  4 Cu    0.02548   -0.01736   -0.06121
  5 Cu    0.00759   -0.01127    0.00124
  6 Cu   -0.00292    0.02189    0.01592
  7 Cu   -0.00625   -0.00098   -0.00309
  8 Cu    0.00809    0.00208    0.00324
  9 Cu    0.00134   -0.00047   -0.00497
 10 Cu    0.00509   -0.00044   -0.00080
 11 Cu   -0.00240    0.00097    0.00906
 12 Cu    0.00279   -0.00011   -0.01388
 13 Cu    0.00534    0.00165   -0.01226
 14 Cu    0.00401   -0.00875    0.06799
 15 Cu    0.00626    0.00527   -0.00474
 16 Cu   -0.00702    0.00046    0.04208
 17 Cu    0.00217    0.02151    0.02684
 18 Cu    0.00048   -0.00235    0.04766
 19 Cu    0.00339    0.00823    0.04660
 20 Cu   -0.00444   -0.01183   -0.01255
 21 Cu    0.02024   -0.00363   -0.04228
 22 Cu   -0.00332    0.00257    0.01208
 23 Cu    0.00128    0.00089   -0.00703
 24 Cu    0.00086   -0.00307    0.00116
 25 Cu    0.00506   -0.00358   -0.00564
 26 Cu    0.00277   -0.00521    0.00224
 27 Cu    0.00521   -0.00596   -0.00673
 28 Cu    0.00471   -0.00100    0.00288
 29 Cu    0.00191   -0.00181   -0.01131
 30 Cu    0.01472    0.00024    0.05453
 31 Cu    0.00183   -0.01590    0.02799
 32 Cu    0.00903    0.00003   -0.01281
 33 Cu   -0.00731   -0.00564   -0.05426
 34 Cu    0.00318    0.00263    0.00225
 35 Cu    0.00772   -0.00336    0.00017
 36 Cu    0.01021   -0.00285    0.00093
 37 Cu    0.00546   -0.00143   -0.00169
 38 Cu    0.00664   -0.00226    0.05811
 39 Cu   -0.00452    0.00602    0.05151
 40 Cu    0.00509   -0.01155   -0.01860
 41 Cu    0.00613   -0.00051   -0.04428
 42 Cu   -0.00881    0.01451   -0.04245
 43 Cu    0.00762   -0.00469    0.00064
 44 Cu    0.00800   -0.00257   -0.00175
 45 Cu    0.00882    0.00264   -0.00451
 46 Cu    0.00690   -0.00018   -0.01172
 47 Cu    0.00670    0.00043   -0.00065
 48 H     0.02083   -0.01028    0.00683
 49 H    -0.01377   -0.01259    0.00848
 50 H    -0.00643    0.00068    0.01660
 51 H    -0.04147    0.02138    0.01225
 52 H    -0.03250   -0.05678   -0.18132
 53 H     0.02239    0.00506    0.00426
 54 H    -0.01074    0.00149    0.00646
 55 H     0.00822   -0.00441    0.01416
 56 H    -0.03752    0.08411   -0.01444
 57 H    -0.00523   -0.01799    0.00744
 58 H    -0.02756   -0.01276    0.00227
 59 H     0.00080   -0.03059    0.00971
 60 H     0.00826   -0.02448    0.02314
 61 H    -0.01246   -0.02486    0.00525
 62 H    -0.01015   -0.02610    0.01530
 63 H     0.01138   -0.01404   -0.00413
 64 H     0.01762   -0.01327    0.01429
 65 O     0.05202   -0.00111    0.03820
 66 O     0.07128   -0.04983   -0.04796
 67 O     0.00203   -0.03322   -0.01162
 68 O    -0.01052   -0.02720    0.01336
 69 O    -0.01845    0.01492    0.01437
 70 O     0.00421   -0.03374    0.01028
 71 O     0.00205    0.00591   -0.01373
 72 O    -0.00956    0.01379   -0.01793

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 |  
 |    |    CH    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     1.171990    1.480059   14.192557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456558    3.701787   14.184829    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737332    1.483216   14.197031    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017542    3.709039   14.204617    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332037    4.437708   16.291657    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035345    2.207953   16.288839    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734311    4.445937   16.319942    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460451    2.208238   16.294334    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740014    5.924741   14.195650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022844    8.150084   14.196164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303032    5.926636   14.203968    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590246    8.154960   14.189472    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602734    6.670516   16.288226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314280    8.895523   16.286721    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035192    6.670434   16.298905    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305900    1.478563   14.190144    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602730    3.708255   14.203013    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192256    4.438747   16.311587    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600369    2.211781   16.276859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173257    5.926017   14.202577    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453893    8.141317   14.197757    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740133    8.890321   16.271649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461871    6.663077   16.321948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172080    8.889757   16.269527    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265093    1.253906   20.038829    ( 0.0000,  0.0000,  0.0000)
  49 H      7.070631    2.111128   19.059316    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856971    2.106158   20.909906    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891594    4.278270   20.049913    ( 0.0000,  0.0000,  0.0000)
  52 H      3.373940    4.508560   17.846935    ( 0.0000,  0.0000,  0.0000)
  53 H      0.592075    3.584977   20.083742    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023508    4.658524   19.023134    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495187    1.320597   20.826702    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244755    3.429863   20.268311    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470182    5.925418   20.759401    ( 0.0000,  0.0000,  0.0000)
  58 H      6.788157    6.702996   20.971085    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794003    8.768894   20.035014    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992930    8.922522   19.019943    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638216    7.876329   20.437057    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982886    8.537056   18.967694    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698583    5.695950   20.479132    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621473    7.289395   20.541232    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431560    2.126712   19.980650    ( 0.0000,  0.0000,  0.0000)
  66 O      3.860569    4.260926   19.795105    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102004    8.747185   19.926604    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890804    2.181440   21.146451    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094258    6.803626   21.063610    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814323    8.777838   19.980428    ( 0.0000,  0.0000,  0.0000)
  71 O      1.094822    4.464816   19.989551    ( 0.0000,  0.0000,  0.0000)
  72 O      5.169564    6.509554   20.835002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:10  -3.92   +inf  -265.758550    3             
iter:   2  01:27:13  -4.30  -3.06  -265.748512    3             
iter:   3  01:28:16  -5.01  -3.20  -265.740164    3             
iter:   4  01:29:19  -5.48  -3.53  -265.738945    3             
iter:   5  01:30:23  -5.38  -3.79  -265.739115    3             
iter:   6  01:31:26  -6.18  -3.84  -265.738940    3             
iter:   7  01:32:29  -5.78  -3.98  -265.738701    3             
iter:   8  01:33:33  -6.78  -4.25  -265.738680    2             
iter:   9  01:34:36  -6.15  -4.21  -265.738690    2             
iter:  10  01:35:39  -7.29  -4.55  -265.738651    2             
iter:  11  01:36:43  -7.42  -4.60  -265.738660    2             

Converged after 11 iterations.

Dipole moment: (25.630125, 23.724739, -1.008840) |e|*Ang

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

Kinetic:       -612.836747
Potential:     +459.989329
External:        +0.000000
XC:            -123.570729
Entropy (-ST):   -0.550780
Local:          +10.954876
--------------------------
Free energy:   -266.014050
Extrapolated:  -265.738660

Fermi level: -3.15520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.43407    0.23551
  0   295     -3.31982    0.20959
  0   296     -3.28465    0.19623
  0   297     -3.17205    0.13551

  1   294     -3.52074    0.24370
  1   295     -3.44691    0.23717
  1   296     -3.38315    0.22679
  1   297     -3.26043    0.18530



Forces in eV/Ang:
  0 Cu    0.00591   -0.00098    0.03668
  1 Cu    0.00618   -0.00280    0.04622
  2 Cu   -0.01959   -0.00058    0.04360
  3 Cu   -0.00714    0.00178    0.04977
  4 Cu    0.02631   -0.01940   -0.06522
  5 Cu    0.00789   -0.01026   -0.00090
  6 Cu   -0.00125    0.02010    0.01195
  7 Cu   -0.00583   -0.00110   -0.00414
  8 Cu    0.00869    0.00170    0.00286
  9 Cu   -0.00063    0.00154    0.00036
 10 Cu    0.00409   -0.00003   -0.00270
 11 Cu   -0.00244    0.00218    0.00760
 12 Cu    0.00499    0.00312   -0.00975
 13 Cu    0.00472   -0.00079   -0.00652
 14 Cu   -0.00005   -0.00772    0.09516
 15 Cu    0.00532    0.00708   -0.00098
 16 Cu   -0.00705    0.00063    0.04279
 17 Cu    0.00211    0.02195    0.02739
 18 Cu    0.00036   -0.00220    0.04796
 19 Cu    0.00353    0.00859    0.04706
 20 Cu   -0.00386   -0.01207   -0.01288
 21 Cu    0.02198   -0.00298   -0.04601
 22 Cu   -0.00349    0.00208    0.01057
 23 Cu   -0.00055    0.00124   -0.00214
 24 Cu    0.00184   -0.00430    0.00112
 25 Cu    0.00432   -0.00374   -0.00767
 26 Cu    0.00354   -0.00386    0.00217
 27 Cu    0.00326   -0.00561   -0.00571
 28 Cu    0.00397   -0.00110    0.00507
 29 Cu    0.00140   -0.00099   -0.00943
 30 Cu    0.01491    0.00003    0.05478
 31 Cu    0.00187   -0.01647    0.02802
 32 Cu    0.00953   -0.00069   -0.01196
 33 Cu   -0.00842   -0.00686   -0.05738
 34 Cu    0.00271    0.00380    0.00136
 35 Cu    0.00626   -0.00203   -0.00054
 36 Cu    0.01000   -0.00160    0.00281
 37 Cu    0.00341   -0.00054    0.00156
 38 Cu    0.00680   -0.00200    0.05830
 39 Cu   -0.00464    0.00630    0.05184
 40 Cu    0.00484   -0.01098   -0.02021
 41 Cu    0.00656    0.00072   -0.04752
 42 Cu   -0.00916    0.01532   -0.04819
 43 Cu    0.00837   -0.00468    0.00202
 44 Cu    0.00713   -0.00396   -0.00167
 45 Cu    0.00793    0.00464   -0.00306
 46 Cu    0.00631   -0.00148   -0.00863
 47 Cu    0.00630    0.00057   -0.00000
 48 H     0.02220   -0.01018    0.00887
 49 H     0.00294   -0.01042    0.05940
 50 H    -0.01356    0.00233    0.00628
 51 H     0.02364   -0.01011    0.01081
 52 H    -0.01888   -0.06877   -0.18150
 53 H     0.02532   -0.00447    0.00496
 54 H    -0.01680    0.00602   -0.01685
 55 H    -0.00222   -0.02335   -0.00596
 56 H    -0.03115    0.02322    0.01018
 57 H    -0.01468    0.00576    0.01530
 58 H    -0.00823   -0.01115    0.00249
 59 H    -0.00188   -0.02366    0.00993
 60 H     0.01127   -0.02018    0.01238
 61 H    -0.01414   -0.02723    0.00601
 62 H    -0.01071   -0.02886   -0.00378
 63 H     0.02966    0.00552    0.00531
 64 H     0.00613    0.00340    0.01008
 65 O     0.03265   -0.00304   -0.02115
 66 O    -0.02187    0.06496   -0.07664
 67 O     0.00356   -0.02711    0.00529
 68 O     0.01393   -0.01616    0.02639
 69 O    -0.02543   -0.02256    0.00268
 70 O     0.00415   -0.04510    0.01531
 71 O     0.00690    0.01944    0.00500
 72 O    -0.02242   -0.03557   -0.02862

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 |  
 |    |    CH    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     1.172671    1.480021   14.192706    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457023    3.701394   14.182710    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738040    1.483073   14.197034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018423    3.708535   14.203061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331548    4.437129   16.290322    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036064    2.208650   16.287655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734154    4.445483   16.317254    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461594    2.209133   16.293922    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740653    5.924707   14.193691    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023174    8.150018   14.195815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303748    5.926277   14.203825    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590678    8.154411   14.189526    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603571    6.670002   16.287826    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315016    8.895221   16.286553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035433    6.670007   16.297273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306446    1.478154   14.190319    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603078    3.707493   14.202444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191988    4.438528   16.308505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601292    2.211498   16.276689    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173715    5.925755   14.201435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454466    8.142084   14.196634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741184    8.890270   16.271196    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461944    6.664461   16.317045    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172906    8.890185   16.269423    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268385    1.253159   20.040288    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071959    2.109741   19.062568    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856785    2.106418   20.915294    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890092    4.286201   20.044468    ( 0.0000,  0.0000,  0.0000)
  52 H      3.388548    4.485465   17.844400    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593645    3.584986   20.084504    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024089    4.658838   19.023707    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494866    1.320306   20.830538    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241790    3.431953   20.266970    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468744    5.925371   20.761100    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785715    6.702551   20.971966    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794046    8.762381   20.036272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993669    8.917886   19.022445    ( 0.0000,  0.0000,  0.0000)
  61 H      0.637107    7.874240   20.438307    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981065    8.533527   18.968523    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700318    5.696966   20.477789    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623931    7.290223   20.542063    ( 0.0000,  0.0000,  0.0000)
  65 O      7.435115    2.126174   19.982543    ( 0.0000,  0.0000,  0.0000)
  66 O      3.860131    4.261527   19.789481    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102686    8.743757   19.926946    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889137    2.184513   21.142327    ( 0.0000,  0.0000,  0.0000)
  69 O      0.092139    6.803418   21.064870    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814533    8.774593   19.982973    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096113    4.465272   19.990145    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170041    6.509090   20.835388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:53  -3.93   +inf  -265.759284    3             
iter:   2  01:40:57  -4.32  -3.08  -265.751100    3             
iter:   3  01:42:00  -5.07  -3.21  -265.742771    3             
iter:   4  01:43:03  -5.52  -3.57  -265.741823    3             
iter:   5  01:44:06  -5.43  -3.81  -265.742023    3             
iter:   6  01:45:09  -6.23  -3.85  -265.741864    3             
iter:   7  01:46:13  -5.81  -4.00  -265.741620    3             
iter:   8  01:47:16  -6.84  -4.29  -265.741592    2             
iter:   9  01:48:19  -6.23  -4.25  -265.741597    2             
iter:  10  01:49:23  -7.44  -4.58  -265.741569    2             

Converged after 10 iterations.

Dipole moment: (25.740637, 24.105223, -0.997074) |e|*Ang

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

Kinetic:       -612.556702
Potential:     +459.776298
External:        +0.000000
XC:            -123.641877
Entropy (-ST):   -0.550872
Local:          +10.956149
--------------------------
Free energy:   -266.017005
Extrapolated:  -265.741569

Fermi level: -3.14639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.42569    0.23557
  0   295     -3.31090    0.20956
  0   296     -3.27595    0.19627
  0   297     -3.16335    0.13558

  1   294     -3.51150    0.24367
  1   295     -3.43822    0.23719
  1   296     -3.37384    0.22669
  1   297     -3.25049    0.18476



Forces in eV/Ang:
  0 Cu    0.00586   -0.00046    0.03587
  1 Cu    0.00638   -0.00288    0.04561
  2 Cu   -0.01970   -0.00033    0.04332
  3 Cu   -0.00710    0.00154    0.04898
  4 Cu    0.02732   -0.02187   -0.07148
  5 Cu    0.00808   -0.00896   -0.00456
  6 Cu    0.00071    0.01826    0.00612
  7 Cu   -0.00508   -0.00099   -0.00658
  8 Cu    0.00829    0.00016    0.00011
  9 Cu   -0.00107    0.00328    0.00460
 10 Cu    0.00280    0.00009   -0.00641
 11 Cu   -0.00273    0.00377    0.00467
 12 Cu    0.00741    0.00586   -0.01001
 13 Cu    0.00551   -0.00389   -0.00609
 14 Cu    0.00514   -0.00347    0.06122
 15 Cu    0.00347    0.00783   -0.00253
 16 Cu   -0.00705    0.00044    0.04228
 17 Cu    0.00185    0.02195    0.02680
 18 Cu    0.00038   -0.00240    0.04666
 19 Cu    0.00386    0.00854    0.04621
 20 Cu   -0.00299   -0.01224   -0.01462
 21 Cu    0.02424   -0.00237   -0.05225
 22 Cu   -0.00368    0.00136    0.00740
 23 Cu   -0.00116   -0.00065    0.00301
 24 Cu    0.00438   -0.00416   -0.00182
 25 Cu    0.00375   -0.00291   -0.01134
 26 Cu    0.00398   -0.00144   -0.00066
 27 Cu    0.00151   -0.00475   -0.00989
 28 Cu    0.00376   -0.00111    0.00049
 29 Cu    0.00008   -0.00120   -0.01100
 30 Cu    0.01504    0.00015    0.05437
 31 Cu    0.00166   -0.01667    0.02709
 32 Cu    0.01001   -0.00108   -0.01185
 33 Cu   -0.01009   -0.00838   -0.06266
 34 Cu    0.00293    0.00335   -0.00204
 35 Cu    0.00421   -0.00099   -0.00361
 36 Cu    0.01072    0.00118    0.00277
 37 Cu    0.00135    0.00033   -0.00260
 38 Cu    0.00675   -0.00205    0.05733
 39 Cu   -0.00475    0.00618    0.05081
 40 Cu    0.00418   -0.01042   -0.02305
 41 Cu    0.00734    0.00214   -0.05280
 42 Cu   -0.00984    0.01613   -0.05685
 43 Cu    0.00720   -0.00375    0.00014
 44 Cu    0.00488   -0.00347   -0.00430
 45 Cu    0.00691    0.00596   -0.00680
 46 Cu    0.00673   -0.00597   -0.00636
 47 Cu    0.00519    0.00101   -0.00577
 48 H     0.02111   -0.00692    0.00823
 49 H    -0.00472   -0.01032    0.04339
 50 H    -0.00123    0.00311   -0.00870
 51 H     0.06366   -0.03088    0.00643
 52 H    -0.01761   -0.07804   -0.13267
 53 H     0.03258   -0.00381    0.00426
 54 H    -0.02038    0.00658   -0.01740
 55 H    -0.00283   -0.02024   -0.01821
 56 H    -0.03508    0.01409    0.00057
 57 H    -0.01626    0.00668    0.01482
 58 H    -0.00269   -0.01305    0.00124
 59 H    -0.00077   -0.01692    0.00952
 60 H     0.01226   -0.01688    0.00984
 61 H    -0.01476   -0.02805    0.00701
 62 H    -0.00904   -0.02836   -0.01138
 63 H     0.01078   -0.02286   -0.01245
 64 H    -0.00777    0.00940    0.00459
 65 O     0.04131   -0.00753    0.00422
 66 O    -0.05572    0.08563   -0.03716
 67 O     0.00087   -0.02403    0.01097
 68 O    -0.00124   -0.02042    0.01070
 69 O    -0.02956   -0.02463    0.00026
 70 O    -0.00119   -0.03757    0.01222
 71 O    -0.00360    0.02165   -0.00184
 72 O     0.00687   -0.01703   -0.00185

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 |  
 |    |    CH    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     1.173605    1.480008   14.192865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457442    3.701127   14.180769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738821    1.482946   14.196844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019194    3.708156   14.201645    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331186    4.436758   16.288715    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036903    2.209265   16.286335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734021    4.444934   16.316839    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462805    2.210346   16.293484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741232    5.924639   14.191866    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023634    8.149820   14.195409    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304562    5.925832   14.203333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591223    8.153831   14.189559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604414    6.669360   16.287121    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315837    8.894904   16.286407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035598    6.669544   16.295320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307055    1.477866   14.190449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603492    3.706698   14.201738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191901    4.438369   16.305379    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602208    2.211247   16.276448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174382    5.925388   14.200281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455183    8.142778   14.195342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742424    8.890443   16.270528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462150    6.665726   16.311831    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173863    8.890693   16.269135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272327    1.252221   20.042014    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073192    2.108054   19.067140    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856523    2.106877   20.920193    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890528    4.293164   20.038992    ( 0.0000,  0.0000,  0.0000)
  52 H      3.404316    4.458784   17.838931    ( 0.0000,  0.0000,  0.0000)
  53 H      0.596267    3.584862   20.085381    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024011    4.659353   19.023698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494391    1.319485   20.833585    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237692    3.434385   20.265379    ( 0.0000,  0.0000,  0.0000)
  57 H      0.466808    5.925533   20.763249    ( 0.0000,  0.0000,  0.0000)
  58 H      6.783232    6.701701   20.972887    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794073    8.755380   20.037834    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994795    8.912706   19.025240    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635577    7.871351   20.439755    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978976    8.529180   18.968992    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702411    5.697346   20.476013    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626146    7.291411   20.543021    ( 0.0000,  0.0000,  0.0000)
  65 O      7.439936    2.125413   19.984564    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857871    4.264854   19.782417    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103409    8.739633   19.927645    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887352    2.187126   21.138190    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089117    6.802419   21.066146    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814715    8.770239   19.985908    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097345    4.466386   19.990647    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170707    6.508138   20.835749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:09  -3.93   +inf  -265.752950    3             
iter:   2  01:54:12  -5.05  -3.29  -265.747675    3             
iter:   3  01:55:16  -5.29  -3.46  -265.746520    3             
iter:   4  01:56:19  -5.59  -3.57  -265.745887    3             
iter:   5  01:57:22  -5.41  -3.74  -265.745874    3             
iter:   6  01:58:25  -6.14  -3.92  -265.745636    3             
iter:   7  01:59:29  -5.82  -4.06  -265.745609    2             
iter:   8  02:00:32  -6.86  -4.25  -265.745578    2             
iter:   9  02:01:35  -6.05  -4.27  -265.745511    2             
iter:  10  02:02:39  -7.32  -4.48  -265.745487    2             
iter:  11  02:03:42  -7.40  -4.55  -265.745497    2             

Converged after 11 iterations.

Dipole moment: (25.917576, 24.527246, -0.988218) |e|*Ang

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

Kinetic:       -612.310859
Potential:     +459.601529
External:        +0.000000
XC:            -123.716387
Entropy (-ST):   -0.550898
Local:          +10.955670
--------------------------
Free energy:   -266.020946
Extrapolated:  -265.745497

Fermi level: -3.13887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.41889    0.23567
  0   295     -3.30323    0.20950
  0   296     -3.26852    0.19631
  0   297     -3.15590    0.13561

  1   294     -3.50363    0.24365
  1   295     -3.43097    0.23722
  1   296     -3.36585    0.22659
  1   297     -3.24177    0.18418



Forces in eV/Ang:
  0 Cu    0.00568   -0.00018    0.03668
  1 Cu    0.00620   -0.00260    0.04670
  2 Cu   -0.01964   -0.00035    0.04412
  3 Cu   -0.00693    0.00163    0.05004
  4 Cu    0.02815   -0.02309   -0.07390
  5 Cu    0.00859   -0.00741   -0.00688
  6 Cu    0.00201    0.01688    0.00251
  7 Cu   -0.00435   -0.00085   -0.00714
  8 Cu    0.00707   -0.00052    0.00110
  9 Cu    0.00019    0.00529    0.01295
 10 Cu    0.00182    0.00024   -0.00696
 11 Cu   -0.00355    0.00509    0.00499
 12 Cu    0.00861    0.00765    0.00011
 13 Cu    0.00395   -0.00380    0.00630
 14 Cu    0.02309   -0.00520   -0.01096
 15 Cu    0.00294    0.00879    0.00660
 16 Cu   -0.00736    0.00066    0.04345
 17 Cu    0.00172    0.02172    0.02758
 18 Cu    0.00037   -0.00231    0.04742
 19 Cu    0.00393    0.00816    0.04695
 20 Cu   -0.00236   -0.01245   -0.01503
 21 Cu    0.02535   -0.00250   -0.05548
 22 Cu   -0.00339    0.00015    0.00545
 23 Cu   -0.00137   -0.00435    0.01307
 24 Cu    0.00590   -0.00319   -0.00076
 25 Cu    0.00301   -0.00243   -0.01056
 26 Cu    0.00453    0.00096    0.00100
 27 Cu    0.00049   -0.00271   -0.00390
 28 Cu    0.00385   -0.00155    0.00488
 29 Cu    0.00067    0.00010   -0.00352
 30 Cu    0.01512   -0.00006    0.05476
 31 Cu    0.00169   -0.01664    0.02756
 32 Cu    0.01053   -0.00118   -0.00950
 33 Cu   -0.01093   -0.00936   -0.06507
 34 Cu    0.00265    0.00317   -0.00121
 35 Cu    0.00180   -0.00005   -0.00224
 36 Cu    0.00695    0.00201    0.00729
 37 Cu    0.00071    0.00158    0.00271
 38 Cu    0.00708   -0.00176    0.05777
 39 Cu   -0.00475    0.00577    0.05135
 40 Cu    0.00394   -0.01025   -0.02422
 41 Cu    0.00826    0.00288   -0.05582
 42 Cu   -0.00961    0.01617   -0.06214
 43 Cu    0.00525   -0.00284    0.00209
 44 Cu    0.00309   -0.00292   -0.00179
 45 Cu    0.00458    0.00597   -0.00092
 46 Cu    0.00448   -0.00389    0.00074
 47 Cu    0.00442    0.00066   -0.00048
 48 H     0.02383   -0.01229    0.00611
 49 H    -0.01941   -0.01140    0.00398
 50 H     0.00545    0.00434   -0.02091
 51 H    -0.02359   -0.02957    0.02399
 52 H    -0.02562   -0.08762   -0.03833
 53 H     0.04140    0.00666    0.00217
 54 H    -0.02156    0.00383    0.00227
 55 H     0.00261   -0.00672   -0.02495
 56 H    -0.05203    0.07581   -0.05317
 57 H    -0.00745   -0.02201    0.00411
 58 H    -0.02501   -0.01978   -0.00298
 59 H    -0.00189   -0.01324    0.00844
 60 H     0.01058   -0.01758    0.01792
 61 H    -0.01407   -0.02676    0.00761
 62 H    -0.00290   -0.02109    0.01321
 63 H    -0.01003   -0.04109   -0.02988
 64 H    -0.00645   -0.01439    0.00667
 65 O     0.04739    0.00176    0.04628
 66 O     0.08350   -0.00640    0.00386
 67 O    -0.00719   -0.03689   -0.01741
 68 O    -0.01637   -0.02725   -0.03683
 69 O    -0.00823    0.01329    0.01348
 70 O     0.00282   -0.03988   -0.00518
 71 O    -0.02123    0.01503   -0.02739
 72 O     0.01303    0.02082    0.00808

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 |  
 |    |    CH    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     1.174802    1.479976   14.193064    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457868    3.701058   14.179312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739670    1.482828   14.196394    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019833    3.707968   14.200416    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331145    4.436672   16.287113    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037889    2.209739   16.285252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734748    4.444192   16.316021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464125    2.211888   16.293292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741760    5.924408   14.190530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024313    8.149504   14.194975    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305489    5.925296   14.202448    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591937    8.153287   14.189628    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605273    6.668618   16.286272    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316800    8.894528   16.286443    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035788    6.669085   16.293237    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307762    1.477696   14.190534    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603972    3.705901   14.200948    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192071    4.438287   16.302525    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603150    2.211055   16.276308    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175244    5.924916   14.199205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456014    8.143363   14.193983    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743834    8.890838   16.269826    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462523    6.666846   16.306646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174984    8.891227   16.268830    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277157    1.250825   20.043968    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073700    2.105943   19.071859    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856464    2.107499   20.924308    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890083    4.299020   20.034410    ( 0.0000,  0.0000,  0.0000)
  52 H      3.419142    4.428833   17.832051    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600432    3.584987   20.086338    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023128    4.660010   19.023773    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494013    1.318415   20.835697    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231654    3.439644   20.261800    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464595    5.924873   20.765550    ( 0.0000,  0.0000,  0.0000)
  58 H      6.779819    6.700113   20.973697    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794029    8.747889   20.039710    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996315    8.906873   19.028702    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633524    7.867465   20.441486    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976780    8.524048   18.969954    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704129    5.696194   20.473123    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628120    7.292063   20.544228    ( 0.0000,  0.0000,  0.0000)
  65 O      7.446522    2.124719   19.988310    ( 0.0000,  0.0000,  0.0000)
  66 O      3.858726    4.267940   19.775496    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103863    8.734136   19.927694    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884955    2.188724   21.132677    ( 0.0000,  0.0000,  0.0000)
  69 O      0.085789    6.801916   21.067924    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815001    8.764400   19.988649    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097785    4.468061   19.990127    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171858    6.507963   20.836410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:53  -3.82   +inf  -265.769050    3             
iter:   2  02:07:56  -4.35  -3.07  -265.759610    3             
iter:   3  02:08:59  -5.07  -3.20  -265.751704    3             
iter:   4  02:10:03  -5.32  -3.51  -265.750412    3             
iter:   5  02:11:06  -5.31  -3.74  -265.750524    3             
iter:   6  02:12:09  -6.08  -3.81  -265.750276    3             
iter:   7  02:13:12  -5.68  -3.99  -265.750115    2             
iter:   8  02:14:16  -6.56  -4.21  -265.750083    2             
iter:   9  02:15:19  -6.10  -4.16  -265.750022    2             
iter:  10  02:16:22  -7.56  -4.46  -265.750009    2             

Converged after 10 iterations.

Dipole moment: (26.126877, 25.016504, -0.980462) |e|*Ang

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

Kinetic:       -611.934188
Potential:     +459.304141
External:        +0.000000
XC:            -123.798677
Entropy (-ST):   -0.550885
Local:          +10.954158
--------------------------
Free energy:   -266.025451
Extrapolated:  -265.750009

Fermi level: -3.13322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.41355    0.23571
  0   295     -3.29737    0.20943
  0   296     -3.26311    0.19641
  0   297     -3.15027    0.13563

  1   294     -3.49844    0.24368
  1   295     -3.42513    0.23719
  1   296     -3.35966    0.22647
  1   297     -3.23484    0.18355



Forces in eV/Ang:
  0 Cu    0.00551    0.00043    0.03589
  1 Cu    0.00627   -0.00263    0.04617
  2 Cu   -0.01956   -0.00017    0.04415
  3 Cu   -0.00679    0.00136    0.04938
  4 Cu    0.02873   -0.02440   -0.07874
  5 Cu    0.00854   -0.00618   -0.01140
  6 Cu    0.00349    0.01559   -0.00307
  7 Cu   -0.00308   -0.00098   -0.00985
  8 Cu    0.00522   -0.00137   -0.00101
  9 Cu    0.00141    0.00482    0.01324
 10 Cu    0.00078    0.00103   -0.00768
 11 Cu   -0.00251    0.00470    0.00050
 12 Cu    0.01102    0.00855   -0.00255
 13 Cu    0.00447   -0.00658    0.00427
 14 Cu    0.03327    0.00343   -0.09750
 15 Cu    0.00200    0.00565    0.00340
 16 Cu   -0.00736    0.00056    0.04314
 17 Cu    0.00152    0.02147    0.02735
 18 Cu    0.00035   -0.00246    0.04641
 19 Cu    0.00422    0.00795    0.04626
 20 Cu   -0.00116   -0.01232   -0.01716
 21 Cu    0.02631   -0.00192   -0.06135
 22 Cu   -0.00278   -0.00074    0.00152
 23 Cu    0.00010   -0.00666    0.01569
 24 Cu    0.00818   -0.00094   -0.00384
 25 Cu    0.00154   -0.00053   -0.01171
 26 Cu    0.00399    0.00398   -0.00243
 27 Cu   -0.00011   -0.00012   -0.01002
 28 Cu    0.00355   -0.00086   -0.00297
 29 Cu    0.00094    0.00202   -0.00592
 30 Cu    0.01518   -0.00002    0.05462
 31 Cu    0.00149   -0.01663    0.02660
 32 Cu    0.01132   -0.00160   -0.00865
 33 Cu   -0.01187   -0.01061   -0.06986
 34 Cu    0.00201    0.00172   -0.00343
 35 Cu   -0.00079    0.00037   -0.00373
 36 Cu    0.00641    0.00519    0.00336
 37 Cu   -0.00043    0.00199   -0.00139
 38 Cu    0.00705   -0.00167    0.05698
 39 Cu   -0.00487    0.00550    0.05054
 40 Cu    0.00330   -0.01013   -0.02688
 41 Cu    0.00939    0.00304   -0.06067
 42 Cu   -0.00934    0.01677   -0.07009
 43 Cu    0.00174   -0.00077   -0.00059
 44 Cu    0.00069   -0.00088   -0.00334
 45 Cu    0.00142    0.00577   -0.00663
 46 Cu    0.00375   -0.00471    0.00284
 47 Cu    0.00440    0.00141   -0.00770
 48 H     0.03051   -0.02382    0.00734
 49 H     0.00547   -0.01053    0.06269
 50 H    -0.01807    0.00198   -0.02357
 51 H     0.03198   -0.01499   -0.00581
 52 H    -0.03622   -0.09858    0.05036
 53 H     0.03455   -0.00608    0.00132
 54 H    -0.02716    0.01073   -0.02607
 55 H    -0.00069   -0.02675   -0.03935
 56 H     0.00135    0.01859   -0.03873
 57 H    -0.01374   -0.00606    0.00901
 58 H    -0.03212   -0.01739   -0.00410
 59 H     0.00422   -0.01175    0.00398
 60 H     0.01157   -0.01536   -0.00001
 61 H    -0.01565   -0.02730    0.00698
 62 H    -0.00414   -0.02679   -0.01052
 63 H     0.01878    0.02097   -0.00828
 64 H    -0.01586   -0.01535    0.00276
 65 O     0.00546    0.00552   -0.02607
 66 O    -0.04184    0.04425    0.04383
 67 O    -0.00327   -0.02242    0.01220
 68 O     0.01592   -0.00780   -0.09034
 69 O     0.00594   -0.01277    0.00439
 70 O    -0.01390   -0.03004    0.00969
 71 O    -0.00041    0.02555    0.00679
 72 O    -0.02224   -0.06323   -0.01400

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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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 |  
 |    |    CH    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     1.176258    1.479853   14.193207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458365    3.701175   14.178411    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740581    1.482737   14.195574    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020401    3.707981   14.199193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331761    4.436952   16.285347    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039157    2.209847   16.284302    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737205    4.443581   16.310226    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465593    2.213598   16.293197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742324    5.923901   14.189859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025390    8.149140   14.194360    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306518    5.924725   14.201007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592856    8.152908   14.189585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606184    6.667837   16.284947    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317976    8.894092   16.286332    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036129    6.668727   16.290854    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308603    1.477585   14.190436    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604503    3.705122   14.200016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192752    4.438416   16.300009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604137    2.210924   16.276088    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176215    5.924386   14.198121    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456896    8.143860   14.192507    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745357    8.891460   16.268814    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463166    6.667669   16.301726    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176357    8.891767   16.268168    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283411    1.248302   20.046243    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074385    2.103316   19.079524    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855634    2.108052   20.927600    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891229    4.304172   20.029926    ( 0.0000,  0.0000,  0.0000)
  52 H      3.430044    4.395719   17.825845    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606126    3.584848   20.087381    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021056    4.661157   19.022694    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493699    1.315937   20.836260    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225708    3.445881   20.256885    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461726    5.923947   20.768278    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774874    6.697727   20.974311    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794161    8.739818   20.041762    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998363    8.900369   19.032181    ( 0.0000,  0.0000,  0.0000)
  61 H      0.630689    7.862219   20.443575    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974372    8.517600   18.970435    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706682    5.695899   20.469935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629356    7.291940   20.545580    ( 0.0000,  0.0000,  0.0000)
  65 O      7.453383    2.124259   19.990851    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857740    4.273061   19.771031    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104147    8.727541   19.928301    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883401    2.189715   21.123405    ( 0.0000,  0.0000,  0.0000)
  69 O      0.082707    6.800847   21.069900    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814627    8.757070   19.991826    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098104    4.470947   19.989984    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172028    6.504818   20.836384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:14  -3.74   +inf  -265.764903    3             
iter:   2  02:23:17  -4.95  -3.21  -265.758920    3             
iter:   3  02:24:20  -5.12  -3.41  -265.757692    3             
iter:   4  02:25:23  -5.31  -3.45  -265.756449    3             
iter:   5  02:26:26  -5.48  -3.68  -265.756229    3             
iter:   6  02:27:30  -5.69  -3.87  -265.756114    3             
iter:   7  02:28:33  -5.82  -4.00  -265.756183    2             
iter:   8  02:29:36  -6.82  -4.13  -265.756091    2             
iter:   9  02:30:40  -6.37  -4.29  -265.755972    2             
iter:  10  02:31:43  -6.65  -4.34  -265.755972    2             
iter:  11  02:32:46  -7.49  -4.52  -265.755952    2             

Converged after 11 iterations.

Dipole moment: (26.317466, 25.543551, -0.973600) |e|*Ang

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

Kinetic:       -611.421931
Potential:     +458.933573
External:        +0.000000
XC:            -123.946711
Entropy (-ST):   -0.550843
Local:          +10.954538
--------------------------
Free energy:   -266.031373
Extrapolated:  -265.755952

Fermi level: -3.12773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40896    0.23583
  0   295     -3.29158    0.20933
  0   296     -3.25731    0.19628
  0   297     -3.14461    0.13553

  1   294     -3.49370    0.24373
  1   295     -3.41971    0.23720
  1   296     -3.35334    0.22629
  1   297     -3.22790    0.18285



Forces in eV/Ang:
  0 Cu    0.00535    0.00064    0.03510
  1 Cu    0.00606   -0.00266    0.04554
  2 Cu   -0.01949   -0.00034    0.04341
  3 Cu   -0.00663    0.00116    0.04897
  4 Cu    0.02874   -0.02454   -0.08112
  5 Cu    0.00879   -0.00477   -0.01575
  6 Cu    0.00412    0.01477   -0.00717
  7 Cu   -0.00188   -0.00091   -0.01219
  8 Cu    0.00314    0.00048    0.00132
  9 Cu   -0.00197    0.00112    0.00869
 10 Cu    0.00060    0.00084   -0.00447
 11 Cu    0.00466   -0.00058   -0.00686
 12 Cu    0.01375    0.00644    0.00888
 13 Cu    0.00532   -0.00572    0.01561
 14 Cu    0.02930    0.00329   -0.08399
 15 Cu    0.00296    0.00487    0.01577
 16 Cu   -0.00763    0.00101    0.04259
 17 Cu    0.00139    0.02146    0.02653
 18 Cu    0.00023   -0.00216    0.04606
 19 Cu    0.00433    0.00776    0.04542
 20 Cu   -0.00021   -0.01206   -0.01990
 21 Cu    0.02571   -0.00159   -0.06582
 22 Cu   -0.00158   -0.00212   -0.00236
 23 Cu    0.00125   -0.00196    0.01259
 24 Cu    0.00717    0.00144   -0.00260
 25 Cu    0.00143    0.00151   -0.00772
 26 Cu    0.00364    0.00515   -0.00110
 27 Cu   -0.00018    0.00376   -0.00027
 28 Cu    0.00317    0.00004    0.00315
 29 Cu    0.00450    0.00703    0.00418
 30 Cu    0.01523   -0.00042    0.05361
 31 Cu    0.00154   -0.01682    0.02559
 32 Cu    0.01229   -0.00177   -0.00752
 33 Cu   -0.01132   -0.01128   -0.07191
 34 Cu    0.00096    0.00157    0.00002
 35 Cu   -0.00185    0.00030   -0.00011
 36 Cu    0.00394    0.00519    0.01346
 37 Cu   -0.00049    0.00283    0.00376
 38 Cu    0.00742   -0.00114    0.05606
 39 Cu   -0.00489    0.00516    0.04965
 40 Cu    0.00335   -0.01036   -0.02950
 41 Cu    0.01062    0.00180   -0.06301
 42 Cu   -0.00791    0.01684   -0.07493
 43 Cu   -0.00207    0.00128    0.00002
 44 Cu    0.00086   -0.00006   -0.00038
 45 Cu   -0.00026    0.00370    0.00128
 46 Cu    0.00170    0.00024    0.01444
 47 Cu    0.00363    0.00182    0.00163
 48 H     0.00438    0.01156    0.00015
 49 H    -0.02784   -0.01225   -0.02950
 50 H     0.03851   -0.01225   -0.04476
 51 H    -0.05669    0.00557    0.00463
 52 H    -0.03774   -0.10798    0.07766
 53 H     0.02868   -0.00266   -0.00280
 54 H    -0.02716    0.00626    0.00649
 55 H     0.00832   -0.03024   -0.04992
 56 H     0.05324   -0.03880   -0.02284
 57 H    -0.00565   -0.01356    0.00207
 58 H     0.01481   -0.00942   -0.00068
 59 H    -0.01886   -0.01052   -0.00300
 60 H     0.00289   -0.01687    0.01170
 61 H    -0.01637   -0.03072    0.00723
 62 H     0.00103   -0.02066    0.00866
 63 H    -0.02390   -0.03894   -0.03929
 64 H     0.00344   -0.05921    0.01288
 65 O     0.07443   -0.03833    0.08384
 66 O     0.01071    0.05472   -0.00612
 67 O    -0.01027   -0.01276   -0.01297
 68 O    -0.05779    0.00459   -0.10802
 69 O    -0.06479   -0.01034    0.00256
 70 O     0.01745   -0.01784   -0.01157
 71 O    -0.00385    0.01895   -0.03422
 72 O     0.01184    0.05806    0.02144

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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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 |  
 |    |    CH    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     1.177919    1.479697   14.193394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458763    3.701267   14.177821    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741582    1.482644   14.194488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021323    3.707923   14.197543    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333407    4.437504   16.283953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040868    2.209524   16.284039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741605    4.443065   16.299127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467334    2.215372   16.293799    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743021    5.923367   14.189701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026895    8.148844   14.193596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307689    5.924207   14.199140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594013    8.152758   14.189484    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607199    6.667188   16.283576    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319426    8.893620   16.286362    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036927    6.668763   16.288634    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309586    1.477507   14.190288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605119    3.704359   14.199144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194106    4.438760   16.298585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605237    2.210878   16.276028    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177138    5.923877   14.197075    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457863    8.144259   14.191080    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746973    8.892196   16.267859    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464100    6.668349   16.297806    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178022    8.892287   16.267585    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289925    1.246334   20.048485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073455    2.099993   19.085754    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856942    2.107604   20.929114    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889740    4.309594   20.026451    ( 0.0000,  0.0000,  0.0000)
  52 H      3.434292    4.359755   17.820207    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613125    3.584610   20.088333    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017769    4.662594   19.022065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494027    1.311534   20.834774    ( 0.0000,  0.0000,  0.0000)
  56 H      4.222526    3.450350   20.251862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458517    5.922357   20.771127    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770609    6.694883   20.974871    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793265    8.731135   20.043644    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000543    8.893090   19.036305    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626877    7.855186   20.446122    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971974    8.509941   18.971384    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707921    5.693360   20.464928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630774    7.288621   20.547634    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464136    2.121757   19.997735    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857545    4.280993   19.767292    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103863    8.720180   19.928230    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879097    2.190386   21.109412    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076215    6.799305   21.072003    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815109    8.748593   19.994372    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097998    4.474879   19.988218    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172907    6.504612   20.837385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -3.52   +inf  -265.794358    4             
iter:   2  02:37:01  -4.17  -2.96  -265.776963    3             
iter:   3  02:38:04  -4.78  -3.11  -265.766849    3             
iter:   4  02:39:07  -5.06  -3.32  -265.763941    3             
iter:   5  02:40:11  -5.07  -3.59  -265.764071    3             
iter:   6  02:41:14  -5.64  -3.65  -265.763751    3             
iter:   7  02:42:17  -5.41  -3.82  -265.763396    3             
iter:   8  02:43:20  -6.47  -4.04  -265.763256    2             
iter:   9  02:44:24  -5.83  -4.07  -265.763264    2             
iter:  10  02:45:27  -6.77  -4.27  -265.763194    2             
iter:  11  02:46:30  -7.04  -4.35  -265.763209    2             
iter:  12  02:47:33  -7.50  -4.60  -265.763197    2             

Converged after 12 iterations.

Dipole moment: (26.720975, 26.064761, -0.963482) |e|*Ang

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

Kinetic:       -611.487320
Potential:     +459.005527
External:        +0.000000
XC:            -123.946009
Entropy (-ST):   -0.550767
Local:          +10.939989
--------------------------
Free energy:   -266.038580
Extrapolated:  -265.763197

Fermi level: -3.11995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40154    0.23588
  0   295     -3.28370    0.20930
  0   296     -3.24930    0.19619
  0   297     -3.13691    0.13557

  1   294     -3.48712    0.24380
  1   295     -3.41153    0.23716
  1   296     -3.34459    0.22609
  1   297     -3.21869    0.18215



Forces in eV/Ang:
  0 Cu    0.00510    0.00073    0.03391
  1 Cu    0.00582   -0.00329    0.04442
  2 Cu   -0.01928   -0.00075    0.04249
  3 Cu   -0.00649    0.00032    0.04800
  4 Cu    0.02852   -0.02383   -0.08239
  5 Cu    0.00934   -0.00427   -0.02052
  6 Cu    0.00472    0.01463   -0.01114
  7 Cu   -0.00113   -0.00120   -0.01526
  8 Cu    0.00246    0.00422    0.00347
  9 Cu   -0.00487   -0.00287   -0.00010
 10 Cu    0.00091    0.00363    0.00208
 11 Cu    0.01255   -0.00634   -0.01460
 12 Cu    0.01341    0.00418    0.00623
 13 Cu    0.00214    0.00018    0.01488
 14 Cu    0.00657   -0.00592   -0.00095
 15 Cu    0.00901    0.00957    0.01840
 16 Cu   -0.00765    0.00167    0.04180
 17 Cu    0.00133    0.02174    0.02585
 18 Cu    0.00003   -0.00166    0.04547
 19 Cu    0.00448    0.00819    0.04440
 20 Cu    0.00089   -0.01213   -0.02336
 21 Cu    0.02417   -0.00080   -0.06902
 22 Cu   -0.00017   -0.00327   -0.00601
 23 Cu    0.00265    0.00459    0.00244
 24 Cu    0.00378    0.00281   -0.00169
 25 Cu   -0.00111    0.00162   -0.00155
 26 Cu    0.00295    0.00466   -0.00185
 27 Cu    0.00080    0.00713   -0.00244
 28 Cu    0.00269    0.00025   -0.00023
 29 Cu    0.00922    0.01111    0.00152
 30 Cu    0.01521   -0.00108    0.05251
 31 Cu    0.00165   -0.01730    0.02396
 32 Cu    0.01373   -0.00217   -0.00737
 33 Cu   -0.01030   -0.01152   -0.07354
 34 Cu   -0.00169    0.00253    0.00245
 35 Cu   -0.00135    0.00183    0.00372
 36 Cu    0.00812    0.00369    0.00780
 37 Cu    0.00115    0.00406    0.00213
 38 Cu    0.00758   -0.00049    0.05494
 39 Cu   -0.00503    0.00546    0.04858
 40 Cu    0.00392   -0.01111   -0.03207
 41 Cu    0.01179   -0.00026   -0.06398
 42 Cu   -0.00557    0.01734   -0.07711
 43 Cu   -0.00286    0.00176    0.00141
 44 Cu    0.00274   -0.00110    0.00185
 45 Cu   -0.00194    0.00183   -0.00289
 46 Cu   -0.00024    0.00548    0.01103
 47 Cu    0.00399    0.00143   -0.00031
 48 H     0.04900   -0.06834    0.00564
 49 H     0.06481   -0.00534    0.17416
 50 H    -0.07565   -0.00739   -0.03112
 51 H    -0.02463    0.02359   -0.01131
 52 H    -0.02893   -0.11264    0.03303
 53 H     0.02843    0.01240   -0.00598
 54 H    -0.03201    0.01934   -0.05080
 55 H    -0.00311   -0.05738   -0.07208
 56 H     0.05830   -0.01088   -0.05117
 57 H    -0.02239    0.02396    0.01203
 58 H    -0.06356   -0.00920   -0.01031
 59 H     0.01800   -0.00665   -0.01412
 60 H     0.00428   -0.00877   -0.03196
 61 H    -0.01264   -0.01181   -0.00262
 62 H     0.00120   -0.02356   -0.01690
 63 H     0.03662    0.07429    0.01930
 64 H    -0.06391    0.04188   -0.02345
 65 O    -0.10895    0.05841   -0.17034
 66 O    -0.03609   -0.03534    0.04506
 67 O    -0.00797   -0.03047    0.02889
 68 O     0.09466    0.02342   -0.10704
 69 O     0.06110   -0.03887   -0.00550
 70 O    -0.04821   -0.00665    0.03041
 71 O     0.00221   -0.02148    0.03956
 72 O     0.00384   -0.20183   -0.00328

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 |  
 |    |    CH    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     1.177952    1.479730   14.193426    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458714    3.701222   14.177791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741602    1.482674   14.194505    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021474    3.707849   14.197374    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333606    4.437536   16.284002    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040923    2.209499   16.284172    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741758    4.442986   16.298959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467448    2.215436   16.293967    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743062    5.923428   14.189698    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026946    8.148872   14.193575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307689    5.924218   14.199121    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594053    8.152800   14.189464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607228    6.667252   16.283545    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319475    8.893617   16.286355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037064    6.668885   16.288639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309586    1.477523   14.190304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605139    3.704379   14.199196    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194284    4.438788   16.298742    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605274    2.210909   16.276044    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177120    5.923886   14.197098    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457900    8.144232   14.191112    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746972    8.892202   16.267827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464136    6.668378   16.297961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178083    8.892282   16.267580    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290437    1.245621   20.048534    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074090    2.099927   19.087571    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856191    2.107454   20.928887    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889545    4.309833   20.026482    ( 0.0000,  0.0000,  0.0000)
  52 H      3.433102    4.359086   17.819897    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613378    3.584748   20.088282    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017484    4.662783   19.021562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494033    1.310871   20.834122    ( 0.0000,  0.0000,  0.0000)
  56 H      4.223125    3.450266   20.251575    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458278    5.922614   20.771251    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769938    6.694799   20.974762    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793439    8.731057   20.043495    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000582    8.893023   19.035981    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626724    7.855033   20.446113    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971978    8.509679   18.971214    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708285    5.694089   20.465178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630114    7.289037   20.547395    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463010    2.122353   19.995967    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857236    4.280632   19.767974    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103775    8.719852   19.928530    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880128    2.190515   21.108495    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076841    6.798917   21.071944    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814599    8.748484   19.994681    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097979    4.474664   19.988658    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172967    6.502512   20.837337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:58  -5.05   +inf  -265.766783    3             
iter:   2  02:54:01  -5.18  -3.52  -265.766030    3             
iter:   3  02:55:04  -6.02  -3.58  -265.764772    2             
iter:   4  02:56:08  -5.95  -4.05  -265.764656    3             
iter:   5  02:57:11  -6.43  -4.21  -265.764538    2             
iter:   6  02:58:14  -6.75  -4.34  -265.764526    2             
iter:   7  02:59:17  -6.95  -4.59  -265.764561    2             
iter:   8  03:00:21  -7.83  -4.71  -265.764548    2             

Converged after 8 iterations.

Dipole moment: (26.671802, 26.074425, -0.964005) |e|*Ang

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

Kinetic:       -611.225418
Potential:     +458.785729
External:        +0.000000
XC:            -123.993879
Entropy (-ST):   -0.550749
Local:          +10.944395
--------------------------
Free energy:   -266.039922
Extrapolated:  -265.764548

Fermi level: -3.11942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40090    0.23587
  0   295     -3.28318    0.20930
  0   296     -3.24877    0.19618
  0   297     -3.13632    0.13554

  1   294     -3.48658    0.24380
  1   295     -3.41101    0.23716
  1   296     -3.34409    0.22609
  1   297     -3.21824    0.18218



Forces in eV/Ang:
  0 Cu    0.00521    0.00081    0.03695
  1 Cu    0.00591   -0.00273    0.04705
  2 Cu   -0.01932   -0.00058    0.04562
  3 Cu   -0.00660    0.00102    0.05086
  4 Cu    0.02831   -0.02463   -0.08275
  5 Cu    0.00906   -0.00449   -0.01890
  6 Cu    0.00570    0.01411   -0.01073
  7 Cu   -0.00075   -0.00133   -0.01398
  8 Cu    0.00132    0.00273    0.00304
  9 Cu   -0.00531   -0.00162   -0.00095
 10 Cu    0.00045    0.00173    0.00017
 11 Cu    0.01265   -0.00525   -0.01413
 12 Cu    0.01508    0.00397    0.00922
 13 Cu    0.00359   -0.00004    0.01764
 14 Cu    0.00730   -0.01167    0.00759
 15 Cu    0.00700    0.00993    0.02523
 16 Cu   -0.00758    0.00153    0.04434
 17 Cu    0.00136    0.02114    0.02883
 18 Cu    0.00003   -0.00175    0.04780
 19 Cu    0.00440    0.00762    0.04713
 20 Cu    0.00152   -0.01183   -0.02219
 21 Cu    0.02511   -0.00068   -0.06957
 22 Cu    0.00001   -0.00330   -0.00548
 23 Cu    0.00197    0.00399    0.00445
 24 Cu    0.00401    0.00379   -0.00208
 25 Cu   -0.00027    0.00211   -0.00101
 26 Cu    0.00329    0.00505   -0.00210
 27 Cu    0.00224    0.00680    0.00527
 28 Cu    0.00378    0.00190    0.00426
 29 Cu    0.00968    0.01222    0.00393
 30 Cu    0.01514   -0.00089    0.05557
 31 Cu    0.00165   -0.01663    0.02674
 32 Cu    0.01376   -0.00190   -0.00555
 33 Cu   -0.01095   -0.01185   -0.07266
 34 Cu   -0.00007    0.00104    0.00278
 35 Cu   -0.00057    0.00144    0.00322
 36 Cu    0.00446    0.00256    0.01156
 37 Cu    0.00248    0.00228    0.00043
 38 Cu    0.00749   -0.00064    0.05768
 39 Cu   -0.00500    0.00482    0.05128
 40 Cu    0.00359   -0.01085   -0.03066
 41 Cu    0.01171    0.00061   -0.06334
 42 Cu   -0.00658    0.01732   -0.07696
 43 Cu   -0.00297    0.00229    0.00209
 44 Cu    0.00174   -0.00032    0.00150
 45 Cu   -0.00174    0.00010    0.00255
 46 Cu   -0.00202    0.00918    0.01041
 47 Cu    0.00252    0.00258    0.00546
 48 H     0.01169   -0.01297   -0.00143
 49 H    -0.00140   -0.00777    0.01690
 50 H    -0.00389   -0.01352   -0.04519
 51 H    -0.03048    0.01615   -0.00563
 52 H    -0.02998   -0.11061    0.03316
 53 H     0.01790   -0.00159   -0.00498
 54 H    -0.02759    0.01033   -0.00727
 55 H     0.01384   -0.01955   -0.06033
 56 H     0.05630   -0.01887   -0.04515
 57 H    -0.00754   -0.00671    0.00015
 58 H    -0.02564   -0.00883   -0.00741
 59 H    -0.00572   -0.00744   -0.01209
 60 H    -0.00109   -0.01367   -0.00398
 61 H    -0.01227   -0.01617   -0.00125
 62 H     0.00379   -0.01821   -0.00005
 63 H    -0.00437   -0.00347   -0.01422
 64 H    -0.01235   -0.02988    0.00269
 65 O     0.00657    0.00068    0.00294
 66 O    -0.02316   -0.02549    0.01853
 67 O    -0.00910   -0.02229    0.00561
 68 O     0.00155   -0.00945   -0.10315
 69 O     0.00413   -0.00873    0.00561
 70 O     0.00151   -0.03573   -0.00435
 71 O     0.00794   -0.00520   -0.00701
 72 O     0.00583   -0.01989    0.00247

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 |  
 |    |    CH    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     1.178006    1.479779   14.193487    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458605    3.701143   14.177719    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741640    1.482715   14.194518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021791    3.707707   14.197029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334042    4.437600   16.284140    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041055    2.209445   16.284483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742084    4.442751   16.298715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467663    2.215576   16.294403    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743139    5.923547   14.189718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027055    8.148944   14.193527    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307700    5.924248   14.199087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594141    8.152892   14.189420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607306    6.667381   16.283573    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319591    8.893631   16.286396    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037353    6.669152   16.288678    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309607    1.477538   14.190341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605191    3.704414   14.199298    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194612    4.438834   16.299117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605369    2.210953   16.276056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177080    5.923913   14.197152    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457963    8.144185   14.191173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746972    8.892193   16.267826    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464189    6.668485   16.298277    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178191    8.892286   16.267641    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291048    1.244811   20.048549    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074603    2.099760   19.089431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855504    2.107067   20.928240    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889069    4.310242   20.026614    ( 0.0000,  0.0000,  0.0000)
  52 H      3.430607    4.357708   17.819255    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613776    3.584865   20.088187    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016943    4.663067   19.021046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494255    1.309953   20.832903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224350    3.449996   20.251044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457962    5.922774   20.771365    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769002    6.694627   20.974568    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793512    8.730885   20.043209    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000598    8.892822   19.035648    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626409    7.854660   20.446110    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972020    8.509196   18.971066    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708539    5.694654   20.465289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629370    7.289020   20.547218    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462078    2.122888   19.994407    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856746    4.279995   19.769075    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103576    8.719266   19.928869    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881137    2.190380   21.106626    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077447    6.798478   21.071956    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814146    8.747898   19.994898    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098011    4.474416   19.989003    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173118    6.500367   20.837309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:31  -5.02   +inf  -265.765506    3             
iter:   2  03:05:34  -5.78  -3.68  -265.765168    3             
iter:   3  03:06:37  -6.38  -3.85  -265.764911    2             
iter:   4  03:07:40  -6.33  -3.98  -265.764854    3             
iter:   5  03:08:43  -6.20  -4.14  -265.764675    2             
iter:   6  03:09:47  -6.57  -4.48  -265.764679    2             
iter:   7  03:10:50  -6.87  -4.48  -265.764691    2             
iter:   8  03:11:53  -8.07  -4.75  -265.764686    2             

Converged after 8 iterations.

Dipole moment: (26.619895, 26.106386, -0.963163) |e|*Ang

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

Kinetic:       -611.127640
Potential:     +458.718860
External:        +0.000000
XC:            -124.022688
Entropy (-ST):   -0.550758
Local:          +10.942160
--------------------------
Free energy:   -266.040065
Extrapolated:  -265.764686

Fermi level: -3.11911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40054    0.23586
  0   295     -3.28295    0.20933
  0   296     -3.24847    0.19619
  0   297     -3.13603    0.13555

  1   294     -3.48634    0.24380
  1   295     -3.41062    0.23715
  1   296     -3.34386    0.22611
  1   297     -3.21785    0.18214



Forces in eV/Ang:
  0 Cu    0.00519    0.00040    0.03621
  1 Cu    0.00597   -0.00399    0.04627
  2 Cu   -0.01967   -0.00109    0.04446
  3 Cu   -0.00673   -0.00030    0.05002
  4 Cu    0.02843   -0.02535   -0.08264
  5 Cu    0.00909   -0.00496   -0.01922
  6 Cu    0.00585    0.01315   -0.01086
  7 Cu   -0.00055   -0.00173   -0.01416
  8 Cu    0.00177    0.00287    0.00312
  9 Cu   -0.00350   -0.00187   -0.00055
 10 Cu    0.00087    0.00189    0.00073
 11 Cu    0.01055   -0.00515   -0.01107
 12 Cu    0.01321    0.00262    0.00686
 13 Cu    0.00353    0.00017    0.01414
 14 Cu    0.00770   -0.01067    0.00896
 15 Cu    0.00726    0.00926    0.02269
 16 Cu   -0.00749    0.00207    0.04363
 17 Cu    0.00134    0.02256    0.02805
 18 Cu   -0.00000   -0.00126    0.04720
 19 Cu    0.00460    0.00890    0.04648
 20 Cu    0.00152   -0.01102   -0.02330
 21 Cu    0.02498    0.00010   -0.07020
 22 Cu   -0.00024   -0.00265   -0.00585
 23 Cu    0.00223    0.00261    0.00446
 24 Cu    0.00350    0.00493   -0.00293
 25 Cu   -0.00106    0.00176   -0.00165
 26 Cu    0.00239    0.00589   -0.00353
 27 Cu    0.00243    0.00596    0.00366
 28 Cu    0.00252    0.00374    0.00244
 29 Cu    0.00775    0.01080    0.00232
 30 Cu    0.01550   -0.00143    0.05464
 31 Cu    0.00172   -0.01810    0.02582
 32 Cu    0.01356   -0.00246   -0.00631
 33 Cu   -0.01105   -0.01281   -0.07286
 34 Cu   -0.00063    0.00108    0.00268
 35 Cu   -0.00027    0.00044    0.00306
 36 Cu    0.00512    0.00143    0.01012
 37 Cu    0.00243    0.00219   -0.00121
 38 Cu    0.00743   -0.00022    0.05691
 39 Cu   -0.00519    0.00605    0.05054
 40 Cu    0.00343   -0.01012   -0.03211
 41 Cu    0.01208    0.00130   -0.06436
 42 Cu   -0.00621    0.01794   -0.07740
 43 Cu   -0.00203    0.00164    0.00139
 44 Cu    0.00245    0.00095    0.00014
 45 Cu   -0.00086    0.00173    0.00109
 46 Cu   -0.00031    0.00842    0.00838
 47 Cu    0.00313    0.00459    0.00423
 48 H    -0.02244    0.03825   -0.00859
 49 H    -0.06521   -0.01189   -0.13091
 50 H     0.07018   -0.01993   -0.05967
 51 H    -0.03402    0.00579    0.00231
 52 H    -0.03174   -0.11144    0.03053
 53 H     0.00796   -0.01686   -0.00402
 54 H    -0.02466    0.00176    0.03476
 55 H     0.02749    0.01014   -0.05209
 56 H     0.04759   -0.02782   -0.03592
 57 H     0.00627   -0.03684   -0.00975
 58 H     0.01878   -0.00969   -0.00300
 59 H    -0.02497   -0.00934   -0.00882
 60 H    -0.00598   -0.01877    0.02357
 61 H    -0.01306   -0.02403    0.00327
 62 H     0.00531   -0.01436    0.01716
 63 H    -0.04085   -0.07885   -0.04551
 64 H     0.03445   -0.09541    0.02809
 65 O     0.11264   -0.05563    0.15888
 66 O    -0.01276   -0.00479   -0.00580
 67 O    -0.01023   -0.01064   -0.01590
 68 O    -0.08546   -0.03632   -0.09760
 69 O    -0.05961    0.02051    0.01200
 70 O     0.02991   -0.03396   -0.03315
 71 O     0.01228    0.01895   -0.05224
 72 O    -0.00147    0.12746    0.00951

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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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 |  
 |    |    CH    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     1.178012    1.479784   14.193494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458596    3.701134   14.177711    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741645    1.482718   14.194519    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021823    3.707691   14.196997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334091    4.437604   16.284154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041072    2.209439   16.284515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742125    4.442719   16.298702    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467687    2.215592   16.294456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743148    5.923557   14.189723    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027067    8.148957   14.193519    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307700    5.924252   14.199082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594150    8.152906   14.189411    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607317    6.667394   16.283581    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319602    8.893639   16.286401    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037383    6.669182   16.288682    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309609    1.477538   14.190345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605198    3.704415   14.199309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194648    4.438835   16.299161    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605381    2.210956   16.276052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177077    5.923915   14.197158    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457971    8.144183   14.191177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746974    8.892194   16.267828    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464198    6.668500   16.298308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178203    8.892293   16.267651    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290991    1.244908   20.048524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074426    2.099727   19.089096    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855693    2.106998   20.928108    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888997    4.310256   20.026655    ( 0.0000,  0.0000,  0.0000)
  52 H      3.430312    4.357537   17.819178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613786    3.584823   20.088179    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016890    4.663069   19.021141    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494335    1.309963   20.832790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224472    3.449933   20.251008    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457976    5.922681   20.771340    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769048    6.694604   20.974559    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793445    8.730859   20.043186    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000581    8.892779   19.035711    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626370    7.854590   20.446123    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972032    8.509154   18.971112    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708430    5.694440   20.465183    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629460    7.288768   20.547292    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462370    2.122742   19.994817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856727    4.279981   19.769114    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103548    8.719236   19.928827    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880928    2.190257   21.106419    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077292    6.798534   21.071986    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814221    8.747801   19.994811    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098034    4.474467   19.988875    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173120    6.500696   20.837330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:09  -5.75   +inf  -265.765383    2             
iter:   2  03:18:12  -6.20  -3.99  -265.765230    2             
iter:   3  03:19:15  -6.73  -4.19  -265.765097    2             
iter:   4  03:20:18  -6.63  -4.41  -265.765082    2             
iter:   5  03:21:21  -7.38  -4.77  -265.765079    2             
iter:   6  03:22:25  -7.60  -4.87  -265.765087    2             

Converged after 6 iterations.

Dipole moment: (26.630278, 26.108953, -0.963151) |e|*Ang

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

Kinetic:       -611.192282
Potential:     +458.777135
External:        +0.000000
XC:            -124.011366
Entropy (-ST):   -0.550750
Local:          +10.936801
--------------------------
Free energy:   -266.040462
Extrapolated:  -265.765087

Fermi level: -3.11934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40082    0.23587
  0   295     -3.28318    0.20933
  0   296     -3.24870    0.19619
  0   297     -3.13626    0.13555

  1   294     -3.48658    0.24380
  1   295     -3.41086    0.23715
  1   296     -3.34408    0.22611
  1   297     -3.21807    0.18214



Forces in eV/Ang:
  0 Cu    0.00503    0.00089    0.03546
  1 Cu    0.00585   -0.00298    0.04519
  2 Cu   -0.01937   -0.00050    0.04393
  3 Cu   -0.00675    0.00076    0.04922
  4 Cu    0.02806   -0.02480   -0.08357
  5 Cu    0.00883   -0.00446   -0.01939
  6 Cu    0.00618    0.01380   -0.01176
  7 Cu   -0.00071   -0.00118   -0.01465
  8 Cu    0.00178    0.00248    0.00278
  9 Cu   -0.00407   -0.00100   -0.00119
 10 Cu    0.00033    0.00168    0.00046
 11 Cu    0.01085   -0.00417   -0.01201
 12 Cu    0.01394    0.00374    0.00937
 13 Cu    0.00481    0.00027    0.01803
 14 Cu    0.00679   -0.00970    0.00796
 15 Cu    0.00668    0.00971    0.02366
 16 Cu   -0.00747    0.00149    0.04258
 17 Cu    0.00151    0.02141    0.02741
 18 Cu   -0.00017   -0.00181    0.04626
 19 Cu    0.00440    0.00784    0.04565
 20 Cu    0.00175   -0.01161   -0.02309
 21 Cu    0.02495   -0.00040   -0.07055
 22 Cu    0.00015   -0.00327   -0.00601
 23 Cu    0.00186    0.00307    0.00500
 24 Cu    0.00358    0.00384   -0.00214
 25 Cu   -0.00043    0.00215   -0.00099
 26 Cu    0.00309    0.00490   -0.00240
 27 Cu    0.00285    0.00646    0.00345
 28 Cu    0.00381    0.00274    0.00429
 29 Cu    0.00820    0.01088    0.00198
 30 Cu    0.01536   -0.00083    0.05390
 31 Cu    0.00186   -0.01700    0.02493
 32 Cu    0.01401   -0.00189   -0.00650
 33 Cu   -0.01100   -0.01219   -0.07355
 34 Cu    0.00010    0.00078    0.00199
 35 Cu    0.00020    0.00142    0.00227
 36 Cu    0.00558    0.00272    0.01023
 37 Cu    0.00217    0.00205    0.00529
 38 Cu    0.00758   -0.00076    0.05611
 39 Cu   -0.00516    0.00502    0.04992
 40 Cu    0.00364   -0.01069   -0.03162
 41 Cu    0.01166    0.00072   -0.06411
 42 Cu   -0.00656    0.01748   -0.07755
 43 Cu   -0.00205    0.00212    0.00217
 44 Cu    0.00189   -0.00004    0.00103
 45 Cu   -0.00148   -0.00020    0.00075
 46 Cu   -0.00075    0.00864    0.00790
 47 Cu    0.00283    0.00294    0.00457
 48 H    -0.01663    0.02852   -0.00626
 49 H    -0.05053   -0.01104   -0.09789
 50 H     0.05668   -0.01801   -0.05654
 51 H    -0.03071    0.00335    0.00351
 52 H    -0.03055   -0.11057    0.03074
 53 H     0.00848   -0.01353   -0.00399
 54 H    -0.02465    0.00325    0.02597
 55 H     0.02280    0.00259   -0.05315
 56 H     0.04387   -0.02543   -0.03475
 57 H     0.00355   -0.03061   -0.00746
 58 H     0.01450   -0.00979   -0.00277
 59 H    -0.02027   -0.00877   -0.00856
 60 H    -0.00440   -0.01719    0.01836
 61 H    -0.01232   -0.02325    0.00318
 62 H     0.00484   -0.01411    0.01406
 63 H    -0.03254   -0.06442   -0.03813
 64 H     0.02568   -0.07951    0.02357
 65 O     0.09589   -0.04834    0.13833
 66 O    -0.00818   -0.00205   -0.00441
 67 O    -0.00524   -0.01571   -0.01460
 68 O    -0.07243   -0.02847   -0.10121
 69 O    -0.05567    0.01516    0.01121
 70 O     0.02321   -0.03048   -0.03137
 71 O     0.01017    0.01789   -0.04476
 72 O    -0.00432    0.10645    0.00869

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 |  
 |    |    CH    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     1.178024    1.479793   14.193507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458577    3.701120   14.177693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741653    1.482724   14.194520    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021888    3.707663   14.196930    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334191    4.437616   16.284188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041110    2.209428   16.284589    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742203    4.442658   16.298671    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467733    2.215625   16.294566    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743165    5.923578   14.189735    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027091    8.148979   14.193504    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307701    5.924260   14.199074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594169    8.152930   14.189395    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607341    6.667422   16.283597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319629    8.893653   16.286417    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037443    6.669241   16.288687    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309617    1.477538   14.190353    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605215    3.704421   14.199329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194723    4.438841   16.299252    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605405    2.210963   16.276061    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177072    5.923921   14.197171    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457986    8.144178   14.191186    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746977    8.892191   16.267831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464213    6.668531   16.298369    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178228    8.892302   16.267673    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290893    1.245076   20.048481    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074112    2.099662   19.088517    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856033    2.106865   20.927853    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888860    4.310277   20.026741    ( 0.0000,  0.0000,  0.0000)
  52 H      3.429718    4.357198   17.819022    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613810    3.584750   20.088163    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016784    4.663077   19.021307    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494483    1.309961   20.832562    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224707    3.449812   20.250940    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457998    5.922512   20.771296    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769126    6.694559   20.974543    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793323    8.730807   20.043139    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000552    8.892697   19.035822    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626293    7.854452   20.446149    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972055    8.509071   18.971194    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708233    5.694051   20.464992    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629615    7.288308   20.547428    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462909    2.122469   19.995583    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856703    4.279962   19.769197    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103506    8.719160   19.928749    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880547    2.190034   21.105994    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076990    6.798633   21.072045    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814353    8.747616   19.994640    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098073    4.474567   19.988639    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173114    6.501295   20.837371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:09  -5.91   +inf  -265.765672    3             
iter:   2  03:26:12  -6.91  -4.17  -265.765658    2             
iter:   3  03:27:15  -6.97  -4.35  -265.765650    2             
iter:   4  03:28:19  -6.34  -4.28  -265.765697    3             
iter:   5  03:29:22  -7.14  -4.46  -265.765623    2             
iter:   6  03:30:25  -7.17  -4.73  -265.765613    2             
iter:   7  03:31:29  -8.24  -5.02  -265.765616    2             

Converged after 7 iterations.

Dipole moment: (26.650250, 26.116282, -0.962833) |e|*Ang

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

Kinetic:       -611.080513
Potential:     +458.669816
External:        +0.000000
XC:            -124.015277
Entropy (-ST):   -0.550770
Local:          +10.935743
--------------------------
Free energy:   -266.041001
Extrapolated:  -265.765616

Fermi level: -3.11909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40051    0.23586
  0   295     -3.28296    0.20934
  0   296     -3.24852    0.19622
  0   297     -3.13606    0.13558

  1   294     -3.48646    0.24381
  1   295     -3.41054    0.23714
  1   296     -3.34386    0.22611
  1   297     -3.21788    0.18216



Forces in eV/Ang:
  0 Cu    0.00538    0.00066    0.03544
  1 Cu    0.00590   -0.00330    0.04541
  2 Cu   -0.01927   -0.00074    0.04410
  3 Cu   -0.00646    0.00050    0.04937
  4 Cu    0.02826   -0.02523   -0.08349
  5 Cu    0.00912   -0.00457   -0.01912
  6 Cu    0.00624    0.01347   -0.01194
  7 Cu   -0.00081   -0.00123   -0.01484
  8 Cu    0.00215    0.00239    0.00264
  9 Cu   -0.00361   -0.00100   -0.00107
 10 Cu    0.00012    0.00178    0.00046
 11 Cu    0.01013   -0.00396   -0.01126
 12 Cu    0.01333    0.00342    0.00728
 13 Cu    0.00521    0.00052    0.01569
 14 Cu    0.00703   -0.00933    0.00486
 15 Cu    0.00672    0.00952    0.02072
 16 Cu   -0.00758    0.00171    0.04241
 17 Cu    0.00122    0.02147    0.02709
 18 Cu    0.00010   -0.00155    0.04577
 19 Cu    0.00441    0.00811    0.04515
 20 Cu    0.00149   -0.01128   -0.02336
 21 Cu    0.02501   -0.00033   -0.07070
 22 Cu    0.00003   -0.00337   -0.00596
 23 Cu    0.00170    0.00281    0.00531
 24 Cu    0.00330    0.00389   -0.00232
 25 Cu   -0.00059    0.00216   -0.00077
 26 Cu    0.00321    0.00484   -0.00242
 27 Cu    0.00252    0.00659    0.00052
 28 Cu    0.00417    0.00313    0.00204
 29 Cu    0.00836    0.01037   -0.00106
 30 Cu    0.01491   -0.00106    0.05409
 31 Cu    0.00151   -0.01703    0.02520
 32 Cu    0.01383   -0.00178   -0.00655
 33 Cu   -0.01121   -0.01246   -0.07346
 34 Cu   -0.00000    0.00069    0.00155
 35 Cu    0.00048    0.00142    0.00209
 36 Cu    0.00562    0.00251    0.00701
 37 Cu    0.00178    0.00184    0.00431
 38 Cu    0.00743   -0.00048    0.05594
 39 Cu   -0.00488    0.00528    0.04939
 40 Cu    0.00378   -0.01046   -0.03141
 41 Cu    0.01183    0.00118   -0.06409
 42 Cu   -0.00650    0.01760   -0.07726
 43 Cu   -0.00160    0.00215    0.00246
 44 Cu    0.00190    0.00010    0.00098
 45 Cu   -0.00141    0.00012   -0.00275
 46 Cu   -0.00061    0.00858    0.00400
 47 Cu    0.00247    0.00324    0.00149
 48 H    -0.00401    0.00941   -0.00349
 49 H    -0.02330   -0.00904   -0.03460
 50 H     0.03017   -0.01586   -0.05149
 51 H    -0.02661    0.00255    0.00334
 52 H    -0.03088   -0.11066    0.02895
 53 H     0.01175   -0.00881   -0.00419
 54 H    -0.02627    0.00674    0.00886
 55 H     0.01515   -0.01362   -0.05851
 56 H     0.04148   -0.02444   -0.03492
 57 H    -0.00217   -0.01772   -0.00295
 58 H     0.00318   -0.00936   -0.00377
 59 H    -0.01182   -0.00865   -0.00923
 60 H    -0.00210   -0.01541    0.00633
 61 H    -0.01223   -0.02142    0.00222
 62 H     0.00401   -0.01583    0.00741
 63 H    -0.01616   -0.03534   -0.02432
 64 H     0.00638   -0.05024    0.01313
 65 O     0.05095   -0.02565    0.06658
 66 O    -0.00891   -0.00075    0.00228
 67 O    -0.00307   -0.01851   -0.00714
 68 O    -0.03434   -0.01291   -0.10063
 69 O    -0.03575    0.00020    0.00704
 70 O     0.00870   -0.03153   -0.01907
 71 O     0.00753    0.00925   -0.02486
 72 O    -0.00217    0.04011    0.00445

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 |  
 |    |    CH    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     1.178045    1.479805   14.193527    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458549    3.701099   14.177665    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741664    1.482733   14.194521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021987    3.707623   14.196827    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334343    4.437634   16.284239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041171    2.209411   16.284701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742322    4.442568   16.298613    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467804    2.215676   16.294727    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743190    5.923609   14.189756    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027127    8.149012   14.193482    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307704    5.924272   14.199063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594200    8.152967   14.189373    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607378    6.667466   16.283610    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319674    8.893674   16.286437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037538    6.669331   16.288685    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309629    1.477537   14.190361    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605242    3.704430   14.199359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194837    4.438852   16.299379    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605441    2.210971   16.276082    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177065    5.923930   14.197194    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458008    8.144168   14.191201    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746980    8.892185   16.267825    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464237    6.668580   16.298450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178264    8.892316   16.267698    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290793    1.245257   20.048428    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073741    2.099571   19.087885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856449    2.106670   20.927479    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888668    4.310304   20.026873    ( 0.0000,  0.0000,  0.0000)
  52 H      3.428813    4.356672   17.818781    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613858    3.584657   20.088138    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016614    4.663104   19.021492    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494678    1.309894   20.832189    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225055    3.449633   20.250833    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458008    5.922303   20.771246    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769203    6.694490   20.974515    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793171    8.730729   20.043066    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000518    8.892579   19.035945    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626177    7.854247   20.446185    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972086    8.508938   18.971295    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707998    5.693571   20.464754    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629776    7.287720   20.547595    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463564    2.122136   19.996493    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856669    4.279942   19.769346    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103456    8.719026   19.928654    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880104    2.189755   21.105333    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076598    6.798726   21.072119    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814497    8.747332   19.994422    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098121    4.474690   19.988351    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173108    6.501966   20.837418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:31  -5.79   +inf  -265.766115    2             
iter:   2  03:35:34  -6.95  -4.25  -265.766078    2             
iter:   3  03:36:37  -7.27  -4.30  -265.766062    2             
iter:   4  03:37:40  -6.14  -4.36  -265.766046    2             
iter:   5  03:38:44  -7.01  -4.61  -265.766000    2             
iter:   6  03:39:47  -6.87  -4.86  -265.766001    2             
iter:   7  03:40:50  -8.08  -5.00  -265.766004    2             

Converged after 7 iterations.

Dipole moment: (26.676208, 26.127320, -0.963319) |e|*Ang

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

Kinetic:       -611.182712
Potential:     +458.753741
External:        +0.000000
XC:            -123.997123
Entropy (-ST):   -0.550750
Local:          +10.935465
--------------------------
Free energy:   -266.041379
Extrapolated:  -265.766004

Fermi level: -3.11945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40084    0.23586
  0   295     -3.28332    0.20934
  0   296     -3.24888    0.19622
  0   297     -3.13644    0.13559

  1   294     -3.48685    0.24381
  1   295     -3.41086    0.23714
  1   296     -3.34422    0.22611
  1   297     -3.21828    0.18219



Forces in eV/Ang:
  0 Cu    0.00489    0.00117    0.03541
  1 Cu    0.00577   -0.00306    0.04519
  2 Cu   -0.01940   -0.00027    0.04386
  3 Cu   -0.00683    0.00062    0.04919
  4 Cu    0.02800   -0.02493   -0.08363
  5 Cu    0.00878   -0.00434   -0.01916
  6 Cu    0.00633    0.01366   -0.01175
  7 Cu   -0.00075   -0.00100   -0.01440
  8 Cu    0.00223    0.00247    0.00305
  9 Cu   -0.00352   -0.00078   -0.00120
 10 Cu    0.00027    0.00165    0.00108
 11 Cu    0.00980   -0.00371   -0.01089
 12 Cu    0.01362    0.00365    0.00706
 13 Cu    0.00556    0.00001    0.01527
 14 Cu    0.00669   -0.00791    0.00562
 15 Cu    0.00644    0.00891    0.02022
 16 Cu   -0.00742    0.00131    0.04277
 17 Cu    0.00165    0.02158    0.02755
 18 Cu   -0.00031   -0.00205    0.04650
 19 Cu    0.00438    0.00796    0.04583
 20 Cu    0.00183   -0.01158   -0.02274
 21 Cu    0.02480   -0.00035   -0.07056
 22 Cu    0.00019   -0.00326   -0.00565
 23 Cu    0.00172    0.00270    0.00547
 24 Cu    0.00332    0.00383   -0.00175
 25 Cu   -0.00047    0.00230   -0.00076
 26 Cu    0.00293    0.00458   -0.00218
 27 Cu    0.00317    0.00624    0.00026
 28 Cu    0.00356    0.00305    0.00184
 29 Cu    0.00734    0.01028   -0.00077
 30 Cu    0.01551   -0.00058    0.05401
 31 Cu    0.00201   -0.01721    0.02487
 32 Cu    0.01414   -0.00178   -0.00643
 33 Cu   -0.01097   -0.01240   -0.07366
 34 Cu   -0.00012    0.00061    0.00182
 35 Cu    0.00076    0.00156    0.00206
 36 Cu    0.00581    0.00312    0.00712
 37 Cu    0.00176    0.00185    0.00506
 38 Cu    0.00768   -0.00102    0.05633
 39 Cu   -0.00526    0.00511    0.05006
 40 Cu    0.00367   -0.01067   -0.03142
 41 Cu    0.01168    0.00070   -0.06379
 42 Cu   -0.00644    0.01751   -0.07738
 43 Cu   -0.00160    0.00203    0.00260
 44 Cu    0.00198    0.00003    0.00134
 45 Cu   -0.00135   -0.00029   -0.00271
 46 Cu   -0.00013    0.00837    0.00464
 47 Cu    0.00315    0.00312    0.00160
 48 H     0.01121   -0.01354   -0.00003
 49 H     0.00789   -0.00665    0.03773
 50 H    -0.00061   -0.01329   -0.04537
 51 H    -0.02026    0.00125    0.00283
 52 H    -0.03160   -0.11061    0.02827
 53 H     0.01590   -0.00288   -0.00437
 54 H    -0.02782    0.01084   -0.01093
 55 H     0.00609   -0.03219   -0.06456
 56 H     0.03734   -0.02219   -0.03556
 57 H    -0.00884   -0.00261    0.00234
 58 H    -0.01079   -0.00884   -0.00501
 59 H    -0.00194   -0.00860   -0.00996
 60 H     0.00058   -0.01339   -0.00795
 61 H    -0.01200   -0.01908    0.00102
 62 H     0.00308   -0.01799   -0.00058
 63 H     0.00274   -0.00172   -0.00822
 64 H    -0.01644   -0.01546    0.00073
 65 O    -0.00243    0.00105   -0.01737
 66 O    -0.01069   -0.00024    0.00407
 67 O    -0.00098   -0.02076    0.00221
 68 O     0.01084    0.00409   -0.09954
 69 O    -0.01112   -0.01701    0.00242
 70 O    -0.00823   -0.03213   -0.00402
 71 O     0.00435   -0.00149   -0.00153
 72 O     0.00036   -0.03907   -0.00031

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 |  
 |    |    CH    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     1.178074    1.479822   14.193554    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458511    3.701073   14.177627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741679    1.482746   14.194525    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022120    3.707569   14.196689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334551    4.437661   16.284306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041258    2.209388   16.284852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742483    4.442451   16.298532    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467899    2.215744   16.294940    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743223    5.923651   14.189787    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027175    8.149056   14.193455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307709    5.924291   14.199049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594241    8.153014   14.189345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607429    6.667525   16.283621    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319734    8.893702   16.286460    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037664    6.669452   16.288676    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309645    1.477536   14.190373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605280    3.704445   14.199397    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194994    4.438871   16.299547    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605487    2.210983   16.276118    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177057    5.923944   14.197227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458038    8.144155   14.191225    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746984    8.892174   16.267807    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464271    6.668646   16.298553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178315    8.892333   16.267725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290747    1.245366   20.048377    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073424    2.099460   19.087463    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856831    2.106421   20.927004    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888440    4.310332   20.027052    ( 0.0000,  0.0000,  0.0000)
  52 H      3.427582    4.355945   17.818454    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613948    3.584566   20.088103    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016371    4.663165   19.021624    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494889    1.309690   20.831641    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225508    3.449400   20.250683    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457981    5.922109   20.771211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769227    6.694398   20.974470    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793023    8.730623   20.042962    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000487    8.892430   19.036028    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626020    7.853981   20.446227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972123    8.508744   18.971385    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707792    5.693119   20.464525    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629861    7.287126   20.547749    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464146    2.121837   19.997245    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856619    4.279921   19.769570    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103405    8.718823   19.928577    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879765    2.189480   21.104428    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076201    6.798751   21.072194    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814592    8.746944   19.994208    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098168    4.474798   19.988097    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173111    6.502420   20.837455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:52  -5.72   +inf  -265.766338    2             
iter:   2  03:44:56  -7.09  -4.29  -265.766287    2             
iter:   3  03:45:59  -6.35  -4.39  -265.766271    2             
iter:   4  03:47:02  -6.64  -4.44  -265.766283    2             
iter:   5  03:48:05  -7.29  -4.53  -265.766231    2             
iter:   6  03:49:09  -6.96  -4.82  -265.766218    2             
iter:   7  03:50:12  -7.20  -4.97  -265.766227    2             
iter:   8  03:51:15  -8.41  -5.08  -265.766225    2             

Converged after 8 iterations.

Dipole moment: (26.699968, 26.142662, -0.963526) |e|*Ang

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

Kinetic:       -611.221665
Potential:     +458.782746
External:        +0.000000
XC:            -123.986625
Entropy (-ST):   -0.550742
Local:          +10.934691
--------------------------
Free energy:   -266.041596
Extrapolated:  -265.766225

Fermi level: -3.11967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40111    0.23586
  0   295     -3.28358    0.20935
  0   296     -3.24914    0.19623
  0   297     -3.13669    0.13561

  1   294     -3.48717    0.24382
  1   295     -3.41107    0.23713
  1   296     -3.34447    0.22612
  1   297     -3.21851    0.18219



Forces in eV/Ang:
  0 Cu    0.00577    0.00029    0.03536
  1 Cu    0.00603   -0.00351    0.04549
  2 Cu   -0.01920   -0.00108    0.04423
  3 Cu   -0.00623    0.00039    0.04944
  4 Cu    0.02838   -0.02555   -0.08342
  5 Cu    0.00931   -0.00479   -0.01888
  6 Cu    0.00669    0.01321   -0.01238
  7 Cu   -0.00081   -0.00127   -0.01516
  8 Cu    0.00255    0.00226    0.00333
  9 Cu   -0.00268   -0.00062    0.00013
 10 Cu   -0.00015    0.00199    0.00158
 11 Cu    0.00865   -0.00318   -0.00854
 12 Cu    0.01187    0.00417    0.00663
 13 Cu    0.00451    0.00074    0.01446
 14 Cu    0.00693   -0.00791    0.00569
 15 Cu    0.00697    0.00909    0.02028
 16 Cu   -0.00762    0.00206    0.04205
 17 Cu    0.00091    0.02135    0.02667
 18 Cu    0.00040   -0.00114    0.04525
 19 Cu    0.00449    0.00824    0.04456
 20 Cu    0.00139   -0.01107   -0.02372
 21 Cu    0.02511   -0.00011   -0.07091
 22 Cu   -0.00003   -0.00349   -0.00597
 23 Cu    0.00140    0.00189    0.00651
 24 Cu    0.00301    0.00386   -0.00177
 25 Cu   -0.00036    0.00209    0.00031
 26 Cu    0.00329    0.00441   -0.00141
 27 Cu    0.00261    0.00667    0.00161
 28 Cu    0.00443    0.00256    0.00280
 29 Cu    0.00802    0.00950   -0.00054
 30 Cu    0.01446   -0.00144    0.05421
 31 Cu    0.00116   -0.01688    0.02549
 32 Cu    0.01372   -0.00162   -0.00653
 33 Cu   -0.01160   -0.01262   -0.07335
 34 Cu    0.00015    0.00067    0.00169
 35 Cu    0.00103    0.00148    0.00224
 36 Cu    0.00642    0.00302    0.00666
 37 Cu    0.00237    0.00149    0.00430
 38 Cu    0.00715   -0.00005    0.05564
 39 Cu   -0.00465    0.00538    0.04879
 40 Cu    0.00393   -0.01038   -0.03116
 41 Cu    0.01194    0.00146   -0.06398
 42 Cu   -0.00655    0.01786   -0.07667
 43 Cu   -0.00110    0.00207    0.00339
 44 Cu    0.00162    0.00032    0.00144
 45 Cu   -0.00133    0.00047   -0.00153
 46 Cu   -0.00040    0.00826    0.00369
 47 Cu    0.00243    0.00314    0.00226
 48 H     0.02425   -0.03267    0.00352
 49 H     0.03196   -0.00533    0.09293
 50 H    -0.02507   -0.01179   -0.04060
 51 H    -0.01352   -0.00048    0.00216
 52 H    -0.03243   -0.11097    0.02624
 53 H     0.01985    0.00216   -0.00454
 54 H    -0.02890    0.01429   -0.02627
 55 H    -0.00113   -0.04598   -0.06947
 56 H     0.03209   -0.01950   -0.03672
 57 H    -0.01444    0.00945    0.00642
 58 H    -0.02342   -0.00810   -0.00615
 59 H     0.00591   -0.00887   -0.01066
 60 H     0.00291   -0.01205   -0.01938
 61 H    -0.01201   -0.01702   -0.00012
 62 H     0.00223   -0.02005   -0.00758
 63 H     0.01741    0.02506    0.00435
 64 H    -0.03434    0.01308   -0.00907
 65 O    -0.03710    0.01778   -0.07189
 66 O    -0.01198    0.00064    0.00472
 67 O     0.00031   -0.02204    0.00880
 68 O     0.04006    0.01371   -0.10132
 69 O     0.00658   -0.02739   -0.00099
 70 O    -0.01881   -0.03277    0.00605
 71 O     0.00204   -0.00875    0.01386
 72 O     0.00161   -0.09006   -0.00349

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 |  
 |    |    CH    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     1.178112    1.479842   14.193590    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458467    3.701042   14.177584    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741695    1.482763   14.194533    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022277    3.707506   14.196529    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334802    4.437697   16.284384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041363    2.209361   16.285035    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742681    4.442312   16.298430    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468017    2.215828   16.295200    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743263    5.923700   14.189830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027233    8.149110   14.193423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307716    5.924313   14.199037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594294    8.153071   14.189314    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607492    6.667601   16.283635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319812    8.893736   16.286489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037820    6.669599   16.288662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309666    1.477534   14.190386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605330    3.704464   14.199445    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195191    4.438895   16.299747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605547    2.210995   16.276165    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177048    5.923961   14.197271    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458073    8.144139   14.191255    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746989    8.892161   16.267785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464313    6.668728   16.298672    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178375    8.892353   16.267757    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290797    1.245341   20.048341    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073247    2.099337   19.087433    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857092    2.106130   20.926456    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888204    4.310354   20.027267    ( 0.0000,  0.0000,  0.0000)
  52 H      3.426066    4.355037   17.818045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614090    3.584496   20.088058    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016060    4.663270   19.021652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495087    1.309314   20.830921    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226034    3.449128   20.250489    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457902    5.921972   20.771202    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769157    6.694289   20.974405    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792908    8.730492   20.042828    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000468    8.892258   19.036033    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625826    7.853668   20.446270    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972162    8.508489   18.971439    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707666    5.692793   20.464353    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629810    7.286634   20.547856    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464533    2.121631   19.997654    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856549    4.279905   19.769861    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103358    8.718554   19.928540    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879625    2.189246   21.103300    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075865    6.798677   21.072257    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814605    8.746460   19.994036    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098206    4.474865   19.987928    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173127    6.502492   20.837471    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:15  -5.57   +inf  -265.766805    2             
iter:   2  03:54:18  -6.94  -4.36  -265.766664    2             
iter:   3  03:55:21  -6.11  -4.46  -265.766571    2             
iter:   4  03:56:24  -6.87  -4.58  -265.766578    2             
iter:   5  03:57:28  -7.34  -4.77  -265.766553    2             
iter:   6  03:58:31  -7.69  -4.97  -265.766549    2             

Converged after 6 iterations.

Dipole moment: (26.717529, 26.162404, -0.963532) |e|*Ang

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

Kinetic:       -611.235470
Potential:     +458.793102
External:        +0.000000
XC:            -123.982531
Entropy (-ST):   -0.550740
Local:          +10.933720
--------------------------
Free energy:   -266.041920
Extrapolated:  -265.766549

Fermi level: -3.11970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40110    0.23586
  0   295     -3.28364    0.20936
  0   296     -3.24919    0.19625
  0   297     -3.13676    0.13564

  1   294     -3.48723    0.24382
  1   295     -3.41104    0.23713
  1   296     -3.34453    0.22613
  1   297     -3.21857    0.18221



Forces in eV/Ang:
  0 Cu    0.00487    0.00131    0.03515
  1 Cu    0.00585   -0.00315    0.04478
  2 Cu   -0.01931   -0.00013    0.04363
  3 Cu   -0.00700    0.00058    0.04877
  4 Cu    0.02765   -0.02525   -0.08380
  5 Cu    0.00861   -0.00433   -0.01907
  6 Cu    0.00724    0.01335   -0.01246
  7 Cu   -0.00083   -0.00080   -0.01489
  8 Cu    0.00255    0.00238    0.00381
  9 Cu   -0.00235   -0.00008   -0.00003
 10 Cu   -0.00016    0.00194    0.00238
 11 Cu    0.00791   -0.00243   -0.00665
 12 Cu    0.01117    0.00420    0.00503
 13 Cu    0.00563    0.00089    0.01215
 14 Cu    0.00766   -0.00569    0.00684
 15 Cu    0.00657    0.00836    0.01815
 16 Cu   -0.00710    0.00123    0.04210
 17 Cu    0.00174    0.02134    0.02702
 18 Cu   -0.00045   -0.00211    0.04555
 19 Cu    0.00443    0.00797    0.04503
 20 Cu    0.00205   -0.01133   -0.02315
 21 Cu    0.02474   -0.00029   -0.07065
 22 Cu    0.00059   -0.00362   -0.00565
 23 Cu    0.00130    0.00139    0.00716
 24 Cu    0.00275    0.00359   -0.00094
 25 Cu   -0.00036    0.00187    0.00089
 26 Cu    0.00312    0.00408   -0.00103
 27 Cu    0.00250    0.00588    0.00019
 28 Cu    0.00379    0.00288    0.00126
 29 Cu    0.00685    0.00829   -0.00114
 30 Cu    0.01547   -0.00046    0.05389
 31 Cu    0.00211   -0.01696    0.02477
 32 Cu    0.01446   -0.00138   -0.00673
 33 Cu   -0.01129   -0.01257   -0.07385
 34 Cu    0.00031    0.00084    0.00259
 35 Cu    0.00134    0.00156    0.00251
 36 Cu    0.00611    0.00349    0.00555
 37 Cu    0.00165    0.00158    0.00262
 38 Cu    0.00749   -0.00110    0.05580
 39 Cu   -0.00542    0.00503    0.04929
 40 Cu    0.00395   -0.01063   -0.03116
 41 Cu    0.01139    0.00095   -0.06340
 42 Cu   -0.00681    0.01759   -0.07655
 43 Cu   -0.00082    0.00178    0.00327
 44 Cu    0.00162    0.00019    0.00156
 45 Cu   -0.00083    0.00008   -0.00276
 46 Cu    0.00079    0.00764    0.00262
 47 Cu    0.00266    0.00348    0.00065
 48 H     0.03049   -0.04176    0.00511
 49 H     0.04273   -0.00448    0.11792
 50 H    -0.03598   -0.01095   -0.03885
 51 H    -0.00608   -0.00246    0.00175
 52 H    -0.03372   -0.11132    0.02520
 53 H     0.02161    0.00415   -0.00453
 54 H    -0.02959    0.01594   -0.03332
 55 H    -0.00405   -0.05108   -0.07208
 56 H     0.02636   -0.01511   -0.03860
 57 H    -0.01737    0.01493    0.00853
 58 H    -0.03194   -0.00850   -0.00694
 59 H     0.00948   -0.00958   -0.01082
 60 H     0.00403   -0.01181   -0.02523
 61 H    -0.01182   -0.01588   -0.00069
 62 H     0.00173   -0.02153   -0.01163
 63 H     0.02467    0.03699    0.01062
 64 H    -0.04298    0.02667   -0.01378
 65 O    -0.05619    0.02922   -0.10103
 66 O    -0.01212    0.00096    0.00212
 67 O     0.00117   -0.02265    0.01364
 68 O     0.05692    0.01712   -0.10118
 69 O     0.01949   -0.03311   -0.00282
 70 O    -0.02551   -0.03267    0.01206
 71 O    -0.00059   -0.01317    0.02233
 72 O     0.00190   -0.12025   -0.00540

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 |  
 |    |    CH    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     1.178157    1.479866   14.193635    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458420    3.701010   14.177538    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741712    1.482783   14.194548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022454    3.707439   14.196357    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335087    4.437741   16.284468    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041489    2.209332   16.285236    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742913    4.442161   16.298317    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468153    2.215923   16.295493    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743307    5.923752   14.189887    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027299    8.149172   14.193390    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307724    5.924339   14.199028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594356    8.153136   14.189282    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607564    6.667687   16.283646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319902    8.893774   16.286519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037998    6.669762   16.288642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309691    1.477532   14.190405    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605390    3.704487   14.199501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195420    4.438927   16.299971    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605614    2.211010   16.276214    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177041    5.923980   14.197326    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458113    8.144120   14.191292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746996    8.892146   16.267755    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464366    6.668821   16.298800    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178445    8.892378   16.267788    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290954    1.245164   20.048324    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073231    2.099207   19.087840    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857205    2.105807   20.925851    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887989    4.310364   20.027514    ( 0.0000,  0.0000,  0.0000)
  52 H      3.424300    4.353967   17.817566    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614284    3.584451   20.088005    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015686    4.663419   19.021563    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495263    1.308768   20.830040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226603    3.448839   20.250250    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457765    5.921906   20.771226    ( 0.0000,  0.0000,  0.0000)
  58 H      6.768974    6.694163   20.974322    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792835    8.730336   20.042667    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000464    8.892067   19.035948    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625603    7.853319   20.446312    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972202    8.508176   18.971448    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707638    5.692620   20.464252    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629608    7.286283   20.547904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464678    2.121550   19.997654    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856461    4.279894   19.770200    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103319    8.718227   19.928557    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879721    2.189060   21.101979    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075633    6.798494   21.072301    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814520    8.745896   19.993923    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098226    4.474880   19.987865    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173154    6.502117   20.837461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:36  -5.90   +inf  -265.767286    3             
iter:   2  04:03:39  -6.92  -4.27  -265.767245    2             
iter:   3  04:04:42  -7.41  -4.38  -265.767224    2             

Converged after 3 iterations.

Dipole moment: (26.724875, 26.184426, -0.965849) |e|*Ang

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

Kinetic:       -611.231606
Potential:     +458.790996
External:        +0.000000
XC:            -123.980148
Entropy (-ST):   -0.550683
Local:          +10.928875
--------------------------
Free energy:   -266.042566
Extrapolated:  -265.767224

Fermi level: -3.12116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40264    0.23587
  0   295     -3.28507    0.20936
  0   296     -3.25048    0.19617
  0   297     -3.13814    0.13559

  1   294     -3.48872    0.24382
  1   295     -3.41260    0.23714
  1   296     -3.34598    0.22612
  1   297     -3.22001    0.18220



Forces in eV/Ang:
  0 Cu    0.00629   -0.00053    0.03653
  1 Cu    0.00583   -0.00351    0.04680
  2 Cu   -0.01945   -0.00208    0.04479
  3 Cu   -0.00559    0.00022    0.05075
  4 Cu    0.02963   -0.02519   -0.08332
  5 Cu    0.00981   -0.00527   -0.01862
  6 Cu    0.00539    0.01378   -0.01082
  7 Cu   -0.00025   -0.00128   -0.01391
  8 Cu    0.00127    0.00200    0.00367
  9 Cu   -0.00174   -0.00122    0.00140
 10 Cu    0.00159    0.00157    0.00162
 11 Cu    0.00807   -0.00359   -0.00828
 12 Cu    0.01438    0.00271    0.00843
 13 Cu    0.00138   -0.00116    0.01897
 14 Cu   -0.00312   -0.01124    0.01839
 15 Cu    0.00667    0.01389    0.03077
 16 Cu   -0.00859    0.00291    0.04388
 17 Cu    0.00039    0.02210    0.02829
 18 Cu    0.00108   -0.00046    0.04791
 19 Cu    0.00442    0.00849    0.04662
 20 Cu    0.00081   -0.01136   -0.02264
 21 Cu    0.02562    0.00027   -0.07127
 22 Cu   -0.00171   -0.00285   -0.00516
 23 Cu    0.00255    0.00231    0.00310
 24 Cu    0.00391    0.00402   -0.00200
 25 Cu    0.00022    0.00263   -0.00119
 26 Cu    0.00068    0.00376   -0.00084
 27 Cu    0.00465    0.00596    0.00801
 28 Cu    0.00260    0.00245    0.00732
 29 Cu    0.00744    0.01291    0.00346
 30 Cu    0.01419   -0.00242    0.05505
 31 Cu    0.00069   -0.01751    0.02613
 32 Cu    0.01269   -0.00265   -0.00520
 33 Cu   -0.01121   -0.01253   -0.07259
 34 Cu   -0.00024    0.00057    0.00174
 35 Cu   -0.00020    0.00071    0.00116
 36 Cu    0.01131    0.00014    0.01875
 37 Cu    0.00431    0.00246    0.01072
 38 Cu    0.00743    0.00068    0.05737
 39 Cu   -0.00408    0.00572    0.05070
 40 Cu    0.00348   -0.01040   -0.03147
 41 Cu    0.01325    0.00113   -0.06440
 42 Cu   -0.00543    0.01822   -0.07783
 43 Cu   -0.00278    0.00217    0.00252
 44 Cu    0.00159    0.00114    0.00076
 45 Cu   -0.00043    0.00251    0.00727
 46 Cu   -0.00330    0.00665    0.01197
 47 Cu    0.00298    0.00316    0.00989
 48 H     0.02921   -0.04087    0.00362
 49 H     0.03633   -0.00497    0.10940
 50 H    -0.03475   -0.01193   -0.04517
 51 H    -0.00542   -0.00344    0.00387
 52 H    -0.03933   -0.11479    0.02197
 53 H     0.02221    0.00347   -0.00463
 54 H    -0.03201    0.01604   -0.03000
 55 H     0.00136   -0.04510   -0.07749
 56 H     0.02700   -0.01773   -0.03866
 57 H    -0.01814    0.01343    0.00844
 58 H    -0.03366   -0.01034   -0.00754
 59 H     0.00837   -0.01207   -0.01124
 60 H     0.00358   -0.01387   -0.02373
 61 H    -0.01265   -0.01796   -0.00053
 62 H     0.00217   -0.02396   -0.01155
 63 H     0.02338    0.03187    0.00961
 64 H    -0.04245    0.02258   -0.01264
 65 O    -0.07074    0.03217   -0.12098
 66 O    -0.00459    0.00879   -0.00006
 67 O     0.00494   -0.02310    0.00917
 68 O     0.06553    0.03497   -0.13862
 69 O     0.02542   -0.03372   -0.00688
 70 O    -0.02478   -0.04636    0.01026
 71 O    -0.00358   -0.01681    0.02842
 72 O    -0.00216   -0.12722   -0.00579

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 |  
 |    |    CH    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     1.178205    1.479891   14.193688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458373    3.700972   14.177493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741737    1.482805   14.194566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022649    3.707362   14.196168    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335417    4.437788   16.284569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041618    2.209293   16.285480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743138    4.441978   16.298234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468308    2.216049   16.295862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743361    5.923811   14.189942    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027376    8.149243   14.193352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307736    5.924370   14.199015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594417    8.153205   14.189250    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607653    6.667783   16.283683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320000    8.893816   16.286572    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038198    6.669959   16.288632    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309719    1.477529   14.190424    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605455    3.704511   14.199561    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195701    4.438953   16.300269    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605699    2.211028   16.276296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177028    5.924003   14.197387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458158    8.144102   14.191332    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747006    8.892137   16.267753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464414    6.668920   16.298973    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178525    8.892405   16.267852    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291204    1.244852   20.048319    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073338    2.099067   19.088614    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857189    2.105447   20.925171    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887795    4.310359   20.027799    ( 0.0000,  0.0000,  0.0000)
  52 H      3.422267    4.352743   17.816995    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614529    3.584427   20.087943    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015246    4.663608   19.021379    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495438    1.308087   20.828993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227214    3.448525   20.249972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457573    5.921899   20.771278    ( 0.0000,  0.0000,  0.0000)
  58 H      6.768680    6.694015   20.974218    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792797    8.730148   20.042480    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000472    8.891851   19.035786    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625347    7.852927   20.446354    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972242    8.507799   18.971414    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707694    5.692569   20.464214    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629271    7.286043   20.547902    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464550    2.121593   19.997206    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856385    4.279917   19.770579    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103299    8.717842   19.928606    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880067    2.188983   21.100343    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075514    6.798211   21.072314    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814349    8.745204   19.993857    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098218    4.474835   19.987923    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173178    6.501307   20.837427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:37  -5.17   +inf  -265.770258    3             
iter:   2  04:12:40  -5.16  -3.55  -265.769524    2             
iter:   3  04:13:43  -6.01  -3.66  -265.768102    2             
iter:   4  04:14:47  -6.05  -4.29  -265.768066    2             
iter:   5  04:15:50  -7.15  -4.53  -265.768060    2             
iter:   6  04:16:53  -7.44  -4.67  -265.768057    2             

Converged after 6 iterations.

Dipole moment: (26.724092, 26.212744, -0.963579) |e|*Ang

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

Kinetic:       -611.310937
Potential:     +458.862705
External:        +0.000000
XC:            -123.978749
Entropy (-ST):   -0.550694
Local:          +10.934271
--------------------------
Free energy:   -266.043404
Extrapolated:  -265.768057

Fermi level: -3.11996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40137    0.23586
  0   295     -3.28395    0.20938
  0   296     -3.24942    0.19623
  0   297     -3.13703    0.13564

  1   294     -3.48761    0.24383
  1   295     -3.41127    0.23712
  1   296     -3.34486    0.22614
  1   297     -3.21880    0.18219



Forces in eV/Ang:
  0 Cu    0.00550    0.00100    0.03475
  1 Cu    0.00593   -0.00321    0.04420
  2 Cu   -0.01943   -0.00043    0.04320
  3 Cu   -0.00656    0.00059    0.04852
  4 Cu    0.02812   -0.02539   -0.08471
  5 Cu    0.00881   -0.00442   -0.01933
  6 Cu    0.00722    0.01325   -0.01311
  7 Cu   -0.00071   -0.00058   -0.01543
  8 Cu    0.00280    0.00256    0.00491
  9 Cu   -0.00147   -0.00048    0.00078
 10 Cu   -0.00008    0.00237    0.00338
 11 Cu    0.00639   -0.00242   -0.00448
 12 Cu    0.01123    0.00485    0.00467
 13 Cu    0.00384   -0.00017    0.01073
 14 Cu    0.00581   -0.00413    0.01020
 15 Cu    0.00625    0.00758    0.01999
 16 Cu   -0.00753    0.00156    0.04145
 17 Cu    0.00119    0.02139    0.02653
 18 Cu    0.00014   -0.00180    0.04567
 19 Cu    0.00448    0.00802    0.04466
 20 Cu    0.00190   -0.01133   -0.02383
 21 Cu    0.02467   -0.00001   -0.07221
 22 Cu    0.00010   -0.00344   -0.00612
 23 Cu    0.00130    0.00033    0.00658
 24 Cu    0.00310    0.00416   -0.00105
 25 Cu    0.00039    0.00198    0.00072
 26 Cu    0.00257    0.00398   -0.00049
 27 Cu    0.00412    0.00560    0.00396
 28 Cu    0.00320    0.00213    0.00324
 29 Cu    0.00568    0.00840    0.00249
 30 Cu    0.01496   -0.00082    0.05331
 31 Cu    0.00158   -0.01703    0.02412
 32 Cu    0.01424   -0.00137   -0.00675
 33 Cu   -0.01139   -0.01291   -0.07434
 34 Cu    0.00041    0.00093    0.00279
 35 Cu    0.00202    0.00104    0.00265
 36 Cu    0.00744    0.00382    0.00932
 37 Cu    0.00389    0.00148    0.00185
 38 Cu    0.00726   -0.00082    0.05548
 39 Cu   -0.00494    0.00512    0.04918
 40 Cu    0.00393   -0.01062   -0.03192
 41 Cu    0.01182    0.00089   -0.06470
 42 Cu   -0.00621    0.01794   -0.07767
 43 Cu   -0.00097    0.00143    0.00356
 44 Cu    0.00103    0.00114    0.00106
 45 Cu   -0.00066    0.00142    0.00212
 46 Cu    0.00027    0.00710    0.00693
 47 Cu    0.00349    0.00381    0.00464
 48 H     0.02092   -0.02765    0.00199
 49 H     0.01724   -0.00556    0.05956
 50 H    -0.01272   -0.01217   -0.04405
 51 H     0.00268   -0.00720    0.00255
 52 H    -0.03753   -0.11249    0.02330
 53 H     0.01910   -0.00026   -0.00402
 54 H    -0.02802    0.01267   -0.01629
 55 H     0.00434   -0.03046   -0.06780
 56 H     0.01507   -0.00752   -0.04136
 57 H    -0.01322    0.00387    0.00530
 58 H    -0.02972   -0.01078   -0.00697
 59 H     0.00281   -0.01201   -0.00946
 60 H     0.00215   -0.01482   -0.01613
 61 H    -0.01099   -0.01648   -0.00028
 62 H     0.00186   -0.02171   -0.00931
 63 H     0.01349    0.01143    0.00142
 64 H    -0.02687    0.00417   -0.00554
 65 O    -0.02827    0.01635   -0.06149
 66 O    -0.01724   -0.00517    0.00023
 67 O    -0.00267   -0.01790    0.01271
 68 O     0.03329   -0.00009   -0.10103
 69 O     0.01839   -0.02042   -0.00123
 70 O    -0.01739   -0.03160    0.00675
 71 O     0.00101   -0.00919    0.01011
 72 O    -0.00161   -0.08610   -0.00490

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 |  
 |    |    CH    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     1.178268    1.479925   14.193762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458320    3.700926   14.177442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741765    1.482835   14.194599    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022880    3.707272   14.195955    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335821    4.437853   16.284685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041776    2.209244   16.285764    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743422    4.441773   16.298144    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468499    2.216197   16.296315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743425    5.923875   14.190019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027472    8.149333   14.193308    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307754    5.924409   14.199003    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594494    8.153290   14.189216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607769    6.667902   16.283737    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320121    8.893865   16.286638    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038439    6.670196   16.288629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309755    1.477528   14.190454    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605543    3.704539   14.199638    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196052    4.438994   16.300638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605811    2.211050   16.276384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177015    5.924029   14.197469    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458210    8.144084   14.191381    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747020    8.892130   16.267761    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464478    6.669043   16.299192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178628    8.892443   16.267936    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291555    1.244407   20.048321    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073514    2.098898   19.089675    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857123    2.105005   20.924321    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887638    4.310319   20.028150    ( 0.0000,  0.0000,  0.0000)
  52 H      3.419727    4.351174   17.816291    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614850    3.584406   20.087867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014691    4.663853   19.021124    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495646    1.307239   20.827664    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227891    3.448190   20.249591    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457317    5.921914   20.771356    ( 0.0000,  0.0000,  0.0000)
  58 H      6.768239    6.693821   20.974080    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792769    8.729899   20.042249    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000489    8.891574   19.035551    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625033    7.852449   20.446401    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972288    8.507313   18.971338    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707809    5.692559   20.464203    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628808    7.285819   20.547875    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464287    2.121711   19.996465    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856251    4.279914   19.771042    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103264    8.717371   19.928716    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880590    2.188861   21.098312    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075484    6.797837   21.072318    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814092    8.744354   19.993823    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098202    4.474749   19.988039    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173203    6.500086   20.837364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:39  -5.39   +inf  -265.769446    3             
iter:   2  04:21:42  -5.88  -3.88  -265.769230    2             
iter:   3  04:22:46  -6.70  -3.90  -265.768980    2             
iter:   4  04:23:49  -6.06  -4.31  -265.768968    3             
iter:   5  04:24:52  -6.96  -4.45  -265.768926    2             
iter:   6  04:25:55  -6.92  -4.62  -265.768903    2             
iter:   7  04:26:59  -6.77  -4.77  -265.768921    2             
iter:   8  04:28:02  -8.32  -4.93  -265.768913    2             

Converged after 8 iterations.

Dipole moment: (26.712622, 26.246686, -0.962803) |e|*Ang

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

Kinetic:       -611.180930
Potential:     +458.752038
External:        +0.000000
XC:            -124.000261
Entropy (-ST):   -0.550701
Local:          +10.935590
--------------------------
Free energy:   -266.044263
Extrapolated:  -265.768913

Fermi level: -3.11880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40004    0.23584
  0   295     -3.28287    0.20941
  0   296     -3.24841    0.19630
  0   297     -3.13592    0.13567

  1   294     -3.48655    0.24383
  1   295     -3.40995    0.23710
  1   296     -3.34374    0.22615
  1   297     -3.21775    0.18225



Forces in eV/Ang:
  0 Cu    0.00503    0.00096    0.03662
  1 Cu    0.00561   -0.00328    0.04655
  2 Cu   -0.01922   -0.00060    0.04502
  3 Cu   -0.00671    0.00041    0.05007
  4 Cu    0.02812   -0.02536   -0.08382
  5 Cu    0.00895   -0.00476   -0.01880
  6 Cu    0.00817    0.01321   -0.01281
  7 Cu   -0.00054   -0.00089   -0.01494
  8 Cu    0.00294    0.00290    0.00505
  9 Cu   -0.00054    0.00080    0.00166
 10 Cu    0.00013    0.00245    0.00405
 11 Cu    0.00541   -0.00093   -0.00149
 12 Cu    0.00900    0.00418    0.00351
 13 Cu    0.00469    0.00110    0.00897
 14 Cu    0.00796   -0.00336    0.00754
 15 Cu    0.00685    0.00756    0.01830
 16 Cu   -0.00734    0.00187    0.04383
 17 Cu    0.00155    0.02135    0.02849
 18 Cu   -0.00026   -0.00159    0.04635
 19 Cu    0.00446    0.00802    0.04630
 20 Cu    0.00194   -0.01127   -0.02337
 21 Cu    0.02502    0.00034   -0.07067
 22 Cu    0.00019   -0.00365   -0.00513
 23 Cu    0.00112   -0.00051    0.00757
 24 Cu    0.00238    0.00373   -0.00156
 25 Cu    0.00023    0.00158    0.00075
 26 Cu    0.00234    0.00321   -0.00076
 27 Cu    0.00304    0.00535    0.00301
 28 Cu    0.00355    0.00308    0.00268
 29 Cu    0.00586    0.00647   -0.00025
 30 Cu    0.01519   -0.00107    0.05596
 31 Cu    0.00205   -0.01690    0.02675
 32 Cu    0.01403   -0.00125   -0.00662
 33 Cu   -0.01219   -0.01260   -0.07383
 34 Cu    0.00050    0.00123    0.00298
 35 Cu    0.00233    0.00152    0.00276
 36 Cu    0.00705    0.00336    0.00658
 37 Cu    0.00333    0.00175    0.00092
 38 Cu    0.00754   -0.00056    0.05715
 39 Cu   -0.00528    0.00505    0.04996
 40 Cu    0.00390   -0.01089   -0.03090
 41 Cu    0.01199    0.00095   -0.06287
 42 Cu   -0.00665    0.01818   -0.07532
 43 Cu    0.00012    0.00090    0.00343
 44 Cu    0.00183    0.00053    0.00053
 45 Cu    0.00048    0.00233    0.00096
 46 Cu    0.00162    0.00651    0.00239
 47 Cu    0.00261    0.00486    0.00319
 48 H     0.00641   -0.00581   -0.00070
 49 H    -0.01321   -0.00777   -0.01386
 50 H     0.01841   -0.01378   -0.04831
 51 H     0.00628   -0.01053    0.00295
 52 H    -0.03754   -0.11226    0.02258
 53 H     0.01405   -0.00629   -0.00348
 54 H    -0.02485    0.00823    0.00377
 55 H     0.01147   -0.00991   -0.05977
 56 H     0.00645   -0.00031   -0.04348
 57 H    -0.00668   -0.01158    0.00012
 58 H    -0.01852   -0.01175   -0.00569
 59 H    -0.00636   -0.01292   -0.00767
 60 H    -0.00000   -0.01716   -0.00247
 61 H    -0.01001   -0.01712    0.00076
 62 H     0.00221   -0.01908   -0.00252
 63 H    -0.00405   -0.02273   -0.01320
 64 H    -0.00304   -0.02696    0.00652
 65 O     0.03103   -0.01105    0.03123
 66 O    -0.01504   -0.01037   -0.00610
 67 O    -0.00600   -0.01555    0.00536
 68 O    -0.01395   -0.02756   -0.09357
 69 O    -0.00564   -0.00033    0.00375
 70 O    -0.00149   -0.02438   -0.00876
 71 O     0.00254    0.00348   -0.01572
 72 O    -0.00545   -0.00472   -0.00064

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 |  
 |    |    CH    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     1.178353    1.479971   14.193867    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458267    3.700880   14.177391    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741799    1.482879   14.194656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023153    3.707173   14.195729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336309    4.437940   16.284813    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041980    2.209189   16.286092    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743797    4.441540   16.298032    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468744    2.216376   16.296871    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743502    5.923939   14.190132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027587    8.149446   14.193253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307778    5.924455   14.198996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594589    8.153392   14.189177    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607914    6.668049   16.283806    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320273    8.893931   16.286719    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038735    6.670475   16.288618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309803    1.477529   14.190497    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605662    3.704578   14.199740    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196495    4.439051   16.301085    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605957    2.211079   16.276474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177007    5.924056   14.197575    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458278    8.144061   14.191440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747045    8.892132   16.267773    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464571    6.669194   16.299442    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178756    8.892502   16.268040    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291947    1.243925   20.048313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073585    2.098675   19.090645    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857191    2.104442   20.923213    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887554    4.310209   20.028590    ( 0.0000,  0.0000,  0.0000)
  52 H      3.416523    4.349131   17.815412    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615241    3.584350   20.087774    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014001    4.664144   19.020906    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495945    1.306300   20.826007    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228605    3.447873   20.249052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457018    5.921859   20.771434    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767676    6.693558   20.973906    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792696    8.729564   20.041969    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000502    8.891200   19.035304    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624646    7.851848   20.446462    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972344    8.506700   18.971249    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707890    5.692381   20.464133    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628330    7.285412   20.547893    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464229    2.121754   19.995929    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856051    4.279844   19.771574    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103187    8.716797   19.928860    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881045    2.188503   21.095793    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075414    6.797472   21.072344    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813823    8.743337   19.993729    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098184    4.474691   19.988065    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173203    6.498841   20.837291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:30:01  -5.17   +inf  -265.770228    3             
iter:   2  04:31:05  -6.41  -3.93  -265.769941    3             
iter:   3  04:32:08  -6.14  -4.14  -265.769811    3             
iter:   4  04:33:11  -6.68  -4.24  -265.769777    2             
iter:   5  04:34:14  -6.37  -4.38  -265.769722    2             
iter:   6  04:35:18  -7.07  -4.51  -265.769706    2             
iter:   7  04:36:21  -6.55  -4.68  -265.769726    2             
iter:   8  04:37:24  -8.17  -4.87  -265.769722    2             

Converged after 8 iterations.

Dipole moment: (26.703567, 26.285786, -0.962242) |e|*Ang

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

Kinetic:       -611.226591
Potential:     +458.801016
External:        +0.000000
XC:            -124.002235
Entropy (-ST):   -0.550685
Local:          +10.933430
--------------------------
Free energy:   -266.045065
Extrapolated:  -265.769722

Fermi level: -3.11873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39995    0.23583
  0   295     -3.28287    0.20943
  0   296     -3.24833    0.19629
  0   297     -3.13590    0.13570

  1   294     -3.48656    0.24384
  1   295     -3.40979    0.23709
  1   296     -3.34378    0.22617
  1   297     -3.21763    0.18222



Forces in eV/Ang:
  0 Cu    0.00571    0.00082    0.03526
  1 Cu    0.00596   -0.00345    0.04425
  2 Cu   -0.01953   -0.00065    0.04366
  3 Cu   -0.00650    0.00042    0.04914
  4 Cu    0.02789   -0.02524   -0.08366
  5 Cu    0.00877   -0.00468   -0.01800
  6 Cu    0.00769    0.01328   -0.01236
  7 Cu   -0.00096   -0.00049   -0.01469
  8 Cu    0.00348    0.00280    0.00592
  9 Cu    0.00037    0.00022    0.00180
 10 Cu   -0.00019    0.00307    0.00477
 11 Cu    0.00423   -0.00081    0.00089
 12 Cu    0.00844    0.00499    0.00086
 13 Cu    0.00476    0.00175    0.00521
 14 Cu    0.00770   -0.00065    0.00939
 15 Cu    0.00651    0.00726    0.01547
 16 Cu   -0.00752    0.00183    0.04158
 17 Cu    0.00106    0.02156    0.02698
 18 Cu    0.00023   -0.00150    0.04656
 19 Cu    0.00453    0.00817    0.04501
 20 Cu    0.00207   -0.01147   -0.02327
 21 Cu    0.02402    0.00049   -0.07128
 22 Cu    0.00039   -0.00313   -0.00489
 23 Cu    0.00147   -0.00143    0.00803
 24 Cu    0.00257    0.00373   -0.00064
 25 Cu    0.00036    0.00137    0.00205
 26 Cu    0.00242    0.00332    0.00017
 27 Cu    0.00391    0.00389    0.00161
 28 Cu    0.00279    0.00261    0.00029
 29 Cu    0.00406    0.00457    0.00036
 30 Cu    0.01486   -0.00106    0.05331
 31 Cu    0.00149   -0.01723    0.02436
 32 Cu    0.01471   -0.00146   -0.00575
 33 Cu   -0.01123   -0.01306   -0.07334
 34 Cu    0.00059    0.00170    0.00401
 35 Cu    0.00259    0.00111    0.00384
 36 Cu    0.00793    0.00436    0.00692
 37 Cu    0.00365    0.00231   -0.00208
 38 Cu    0.00717   -0.00052    0.05624
 39 Cu   -0.00486    0.00523    0.05020
 40 Cu    0.00434   -0.01094   -0.03103
 41 Cu    0.01160    0.00042   -0.06362
 42 Cu   -0.00581    0.01852   -0.07602
 43 Cu   -0.00007    0.00083    0.00391
 44 Cu    0.00091    0.00137    0.00038
 45 Cu    0.00046    0.00200   -0.00011
 46 Cu    0.00251    0.00518    0.00350
 47 Cu    0.00365    0.00480    0.00184
 48 H    -0.00523    0.01126   -0.00379
 49 H    -0.03770   -0.00966   -0.07038
 50 H     0.04302   -0.01611   -0.05416
 51 H     0.00414   -0.01306    0.00555
 52 H    -0.04063   -0.11309    0.02119
 53 H     0.01030   -0.01142   -0.00328
 54 H    -0.02363    0.00525    0.01919
 55 H     0.01690    0.00166   -0.05775
 56 H     0.00120    0.00127   -0.04358
 57 H    -0.00117   -0.02445   -0.00398
 58 H    -0.00542   -0.01304   -0.00442
 59 H    -0.01455   -0.01499   -0.00635
 60 H    -0.00239   -0.02051    0.00955
 61 H    -0.00934   -0.01886    0.00200
 62 H     0.00325   -0.01740    0.00665
 63 H    -0.01907   -0.05330   -0.02589
 64 H     0.01578   -0.05427    0.01639
 65 O     0.06808   -0.02949    0.08696
 66 O    -0.00868   -0.00903   -0.01403
 67 O    -0.00754   -0.01280   -0.00420
 68 O    -0.04128   -0.03909   -0.09286
 69 O    -0.02467    0.01291    0.00611
 70 O     0.00993   -0.02307   -0.02071
 71 O     0.00287    0.01148   -0.03053
 72 O    -0.00770    0.05201    0.00288

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 |  
 |    |    CH    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     1.178466    1.480034   14.194012    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458219    3.700829   14.177342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741836    1.482942   14.194747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023465    3.707064   14.195508    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336888    4.438058   16.284937    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042235    2.209134   16.286443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744271    4.441298   16.297913    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469046    2.216589   16.297524    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743597    5.923997   14.190292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027725    8.149587   14.193192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307811    5.924509   14.199002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594706    8.153514   14.189139    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608099    6.668220   16.283883    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320456    8.894011   16.286798    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039079    6.670788   16.288603    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309865    1.477539   14.190564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605819    3.704626   14.199877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197047    4.439134   16.301621    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606141    2.211120   16.276546    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177005    5.924085   14.197715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458355    8.144041   14.191508    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747083    8.892141   16.267783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464703    6.669369   16.299735    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178920    8.892585   16.268155    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292300    1.243525   20.048272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073358    2.098377   19.091098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857590    2.103727   20.921764    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887533    4.310003   20.029145    ( 0.0000,  0.0000,  0.0000)
  52 H      3.412564    4.346524   17.814345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615687    3.584217   20.087664    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013163    4.664466   19.020840    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496386    1.305344   20.823987    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229322    3.447588   20.248325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456709    5.921629   20.771482    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767070    6.693206   20.973700    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792509    8.729116   20.041644    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000495    8.890687   19.035133    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624182    7.851096   20.446547    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972419    8.505953   18.971212    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707822    5.691789   20.463900    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627974    7.284599   20.548034    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464676    2.121575   19.996037    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855821    4.279708   19.772119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103052    8.716127   19.928972    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881219    2.187796   21.092714    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075159    6.797213   21.072410    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813624    8.742140   19.993481    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098170    4.474723   19.987878    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173159    6.497987   20.837233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:24  -5.14   +inf  -265.771461    3             
iter:   2  04:40:27  -6.23  -3.97  -265.771157    3             
iter:   3  04:41:30  -6.56  -4.07  -265.771041    2             
iter:   4  04:42:34  -6.23  -4.22  -265.770957    3             
iter:   5  04:43:37  -6.45  -4.43  -265.770926    2             
iter:   6  04:44:40  -7.12  -4.57  -265.770909    2             
iter:   7  04:45:44  -6.64  -4.72  -265.770930    2             
iter:   8  04:46:47  -7.81  -4.88  -265.770930    2             

Converged after 8 iterations.

Dipole moment: (26.705006, 26.332312, -0.962836) |e|*Ang

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

Kinetic:       -611.151503
Potential:     +458.738089
External:        +0.000000
XC:            -124.013085
Entropy (-ST):   -0.550652
Local:          +10.930895
--------------------------
Free energy:   -266.046256
Extrapolated:  -265.770930

Fermi level: -3.11884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39998    0.23582
  0   295     -3.28301    0.20944
  0   296     -3.24852    0.19633
  0   297     -3.13599    0.13569

  1   294     -3.48686    0.24385
  1   295     -3.40978    0.23708
  1   296     -3.34390    0.22618
  1   297     -3.21784    0.18227



Forces in eV/Ang:
  0 Cu    0.00517    0.00102    0.03666
  1 Cu    0.00545   -0.00345    0.04638
  2 Cu   -0.01919   -0.00061    0.04483
  3 Cu   -0.00656    0.00025    0.05006
  4 Cu    0.02819   -0.02550   -0.08346
  5 Cu    0.00899   -0.00479   -0.01801
  6 Cu    0.00890    0.01311   -0.01290
  7 Cu   -0.00061   -0.00053   -0.01477
  8 Cu    0.00369    0.00296    0.00591
  9 Cu    0.00111    0.00155    0.00305
 10 Cu   -0.00002    0.00264    0.00536
 11 Cu    0.00279    0.00063    0.00307
 12 Cu    0.00700    0.00397    0.00396
 13 Cu    0.00519    0.00181    0.00804
 14 Cu    0.00795    0.00000    0.00976
 15 Cu    0.00668    0.00717    0.01764
 16 Cu   -0.00744    0.00202    0.04362
 17 Cu    0.00145    0.02138    0.02844
 18 Cu   -0.00018   -0.00152    0.04631
 19 Cu    0.00446    0.00810    0.04609
 20 Cu    0.00205   -0.01117   -0.02319
 21 Cu    0.02474    0.00064   -0.07042
 22 Cu    0.00024   -0.00375   -0.00434
 23 Cu    0.00079   -0.00180    0.00850
 24 Cu    0.00163    0.00337   -0.00094
 25 Cu    0.00077    0.00152    0.00148
 26 Cu    0.00206    0.00218    0.00037
 27 Cu    0.00371    0.00448    0.00428
 28 Cu    0.00346    0.00339    0.00433
 29 Cu    0.00427    0.00420    0.00025
 30 Cu    0.01499   -0.00116    0.05592
 31 Cu    0.00206   -0.01696    0.02673
 32 Cu    0.01426   -0.00098   -0.00621
 33 Cu   -0.01243   -0.01288   -0.07356
 34 Cu    0.00076    0.00150    0.00317
 35 Cu    0.00346    0.00162    0.00291
 36 Cu    0.00806    0.00352    0.00721
 37 Cu    0.00374    0.00213    0.00480
 38 Cu    0.00755   -0.00050    0.05722
 39 Cu   -0.00519    0.00507    0.04988
 40 Cu    0.00414   -0.01104   -0.03029
 41 Cu    0.01211    0.00076   -0.06206
 42 Cu   -0.00638    0.01859   -0.07403
 43 Cu    0.00111    0.00047    0.00416
 44 Cu    0.00173    0.00080    0.00050
 45 Cu    0.00126    0.00308    0.00251
 46 Cu    0.00271    0.00550    0.00139
 47 Cu    0.00281    0.00548    0.00489
 48 H    -0.00736    0.01406   -0.00405
 49 H    -0.03780   -0.00996   -0.07305
 50 H     0.04530   -0.01665   -0.05415
 51 H    -0.00047   -0.01559    0.00862
 52 H    -0.04246   -0.11362    0.01787
 53 H     0.00842   -0.01245   -0.00321
 54 H    -0.02278    0.00476    0.02013
 55 H     0.01411   -0.00328   -0.05866
 56 H    -0.00361   -0.00092   -0.04062
 57 H     0.00011   -0.02651   -0.00444
 58 H     0.00409   -0.01265   -0.00301
 59 H    -0.01646   -0.01610   -0.00532
 60 H    -0.00284   -0.02162    0.01226
 61 H    -0.00868   -0.01921    0.00300
 62 H     0.00353   -0.01555    0.01208
 63 H    -0.02195   -0.06101   -0.02803
 64 H     0.02043   -0.05813    0.01835
 65 O     0.07656   -0.03446    0.09521
 66 O    -0.00006   -0.00352   -0.02418
 67 O    -0.00735   -0.01296   -0.01241
 68 O    -0.04375   -0.03545   -0.08138
 69 O    -0.03930    0.01505    0.00587
 70 O     0.01219   -0.01850   -0.02568
 71 O     0.00233    0.01460   -0.03173
 72 O    -0.00831    0.06910    0.00464

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 |  
 |    |    CH    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     1.178613    1.480115   14.194205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458183    3.700784   14.177306    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741879    1.483025   14.194881    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023808    3.706958   14.195310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337557    4.438204   16.285083    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042552    2.209081   16.286848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744858    4.441051   16.297800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469415    2.216842   16.298310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743705    5.924043   14.190511    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027881    8.149756   14.193122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307855    5.924572   14.199018    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594845    8.153650   14.189104    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608326    6.668422   16.283992    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320679    8.894117   16.286912    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039479    6.671138   16.288583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309942    1.477556   14.190653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606024    3.704688   14.200046    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197721    4.439242   16.302261    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606371    2.211174   16.276654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177017    5.924113   14.197894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458452    8.144018   14.191588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747140    8.892168   16.267813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464880    6.669576   16.300059    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179116    8.892702   16.268310    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292590    1.243244   20.048192    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072789    2.097988   19.090933    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858391    2.102834   20.919913    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887543    4.309662   20.029854    ( 0.0000,  0.0000,  0.0000)
  52 H      3.407753    4.343232   17.813061    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616185    3.583984   20.087534    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012159    4.664822   19.020956    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496965    1.304327   20.821531    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230003    3.447317   20.247394    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456400    5.921179   20.771492    ( 0.0000,  0.0000,  0.0000)
  58 H      6.766493    6.692754   20.973468    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792178    8.728527   20.041275    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000461    8.890005   19.035072    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623634    7.850166   20.446667    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972519    8.505067   18.971281    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707558    5.690655   20.463458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627796    7.283282   20.548335    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465779    2.121099   19.996956    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855627    4.279541   19.772587    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102850    8.715343   19.928977    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881049    2.186721   21.089074    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074567    6.797092   21.072522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813525    8.740775   19.993011    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098157    4.474885   19.987435    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173056    6.497726   20.837207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:34  -4.99   +inf  -265.773627    3             
iter:   2  04:52:37  -5.68  -3.73  -265.773201    3             
iter:   3  04:53:40  -6.40  -3.84  -265.772773    2             
iter:   4  04:54:43  -6.04  -4.15  -265.772684    3             
iter:   5  04:55:47  -6.20  -4.33  -265.772665    2             
iter:   6  04:56:50  -6.95  -4.56  -265.772623    2             
iter:   7  04:57:53  -6.30  -4.62  -265.772645    2             
iter:   8  04:58:57  -7.99  -4.82  -265.772641    2             

Converged after 8 iterations.

Dipole moment: (26.728801, 26.382920, -0.962299) |e|*Ang

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

Kinetic:       -611.186811
Potential:     +458.770453
External:        +0.000000
XC:            -124.006716
Entropy (-ST):   -0.550617
Local:          +10.925741
--------------------------
Free energy:   -266.047950
Extrapolated:  -265.772641

Fermi level: -3.11895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39990    0.23580
  0   295     -3.28318    0.20946
  0   296     -3.24870    0.19635
  0   297     -3.13616    0.13573

  1   294     -3.48719    0.24386
  1   295     -3.40967    0.23705
  1   296     -3.34412    0.22620
  1   297     -3.21797    0.18228



Forces in eV/Ang:
  0 Cu    0.00593    0.00089    0.03542
  1 Cu    0.00607   -0.00343    0.04396
  2 Cu   -0.01966   -0.00064    0.04373
  3 Cu   -0.00656    0.00048    0.04928
  4 Cu    0.02800   -0.02528   -0.08367
  5 Cu    0.00863   -0.00464   -0.01711
  6 Cu    0.00855    0.01345   -0.01251
  7 Cu   -0.00103    0.00004   -0.01451
  8 Cu    0.00438    0.00276    0.00577
  9 Cu    0.00197    0.00071    0.00133
 10 Cu   -0.00032    0.00328    0.00515
 11 Cu    0.00154    0.00070    0.00424
 12 Cu    0.00661    0.00410    0.00011
 13 Cu    0.00684    0.00245    0.00296
 14 Cu    0.00835    0.00354    0.01053
 15 Cu    0.00598    0.00609    0.01161
 16 Cu   -0.00734    0.00195    0.04127
 17 Cu    0.00095    0.02133    0.02712
 18 Cu    0.00029   -0.00141    0.04695
 19 Cu    0.00469    0.00805    0.04506
 20 Cu    0.00242   -0.01164   -0.02312
 21 Cu    0.02366    0.00088   -0.07156
 22 Cu    0.00057   -0.00306   -0.00432
 23 Cu    0.00130   -0.00254    0.00743
 24 Cu    0.00209    0.00344   -0.00083
 25 Cu    0.00094    0.00154    0.00162
 26 Cu    0.00212    0.00244    0.00019
 27 Cu    0.00441    0.00305   -0.00058
 28 Cu    0.00297    0.00374   -0.00025
 29 Cu    0.00239    0.00189   -0.00119
 30 Cu    0.01478   -0.00111    0.05330
 31 Cu    0.00145   -0.01710    0.02416
 32 Cu    0.01521   -0.00114   -0.00534
 33 Cu   -0.01148   -0.01333   -0.07350
 34 Cu    0.00086    0.00181    0.00295
 35 Cu    0.00396    0.00116    0.00285
 36 Cu    0.00836    0.00445    0.00501
 37 Cu    0.00300    0.00241    0.00208
 38 Cu    0.00690   -0.00049    0.05650
 39 Cu   -0.00493    0.00501    0.05069
 40 Cu    0.00453   -0.01139   -0.03062
 41 Cu    0.01160   -0.00016   -0.06302
 42 Cu   -0.00553    0.01917   -0.07530
 43 Cu    0.00083    0.00053    0.00334
 44 Cu    0.00057    0.00183   -0.00074
 45 Cu    0.00146    0.00275   -0.00240
 46 Cu    0.00402    0.00444   -0.00020
 47 Cu    0.00360    0.00598    0.00056
 48 H     0.00420   -0.00347   -0.00131
 49 H    -0.00831   -0.00842   -0.00695
 50 H     0.02114   -0.01624   -0.05047
 51 H    -0.00283   -0.01654    0.01070
 52 H    -0.04646   -0.11440    0.01369
 53 H     0.01056   -0.00821   -0.00361
 54 H    -0.02422    0.00863    0.00229
 55 H     0.00370   -0.02758   -0.06700
 56 H    -0.00605   -0.00673   -0.03671
 57 H    -0.00545   -0.01293    0.00047
 58 H     0.00273   -0.01132   -0.00264
 59 H    -0.01012   -0.01757   -0.00565
 60 H    -0.00104   -0.02143    0.00064
 61 H    -0.00837   -0.01798    0.00285
 62 H     0.00310   -0.01661    0.00960
 63 H    -0.00759   -0.03650   -0.01571
 64 H     0.00327   -0.03136    0.00880
 65 O     0.03535   -0.01610    0.02707
 66 O     0.00683    0.00842   -0.02971
 67 O    -0.00365   -0.01436   -0.01090
 68 O    -0.00549   -0.01585   -0.06680
 69 O    -0.03292   -0.00072    0.00106
 70 O     0.00028   -0.01715   -0.01537
 71 O    -0.00126    0.00784   -0.01116
 72 O    -0.00643    0.01541    0.00212

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 |  
 |    |    CH    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     1.178811    1.480221   14.194459    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458173    3.700740   14.177271    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741923    1.483140   14.195069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024177    3.706857   14.195157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.338333    4.438388   16.285218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042962    2.209039   16.287267    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745585    4.440838   16.297717    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469860    2.217140   16.299204    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743834    5.924066   14.190797    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028065    8.149963   14.193042    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307917    5.924650   14.199050    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595011    8.153808   14.189071    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608613    6.668651   16.284091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320945    8.894259   16.287021    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039926    6.671509   16.288541    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310039    1.477589   14.190767    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606293    3.704763   14.200255    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198547    4.439393   16.303001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606648    2.211249   16.276782    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177045    5.924141   14.198115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458558    8.144007   14.191666    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747224    8.892218   16.267815    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465124    6.669816   16.300400    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179362    8.892873   16.268470    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292927    1.242922   20.048092    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072108    2.097503   19.090704    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859436    2.101725   20.917577    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887560    4.309140   20.030767    ( 0.0000,  0.0000,  0.0000)
  52 H      3.401899    4.338993   17.811522    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616777    3.583669   20.087372    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010918    4.665264   19.021106    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497605    1.302970   20.818413    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230616    3.446999   20.246217    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456031    5.920596   20.771508    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765941    6.692188   20.973208    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791732    8.727742   20.040845    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000412    8.889103   19.035021    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622984    7.849025   20.446829    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972647    8.503992   18.971459    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707205    5.689102   20.462880    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627657    7.281616   20.548735    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467266    2.120445   19.998165    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855546    4.279466   19.772871    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102606    8.714400   19.928863    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880851    2.185403   21.084847    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073614    6.796974   21.072640    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813423    8.739211   19.992372    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098110    4.475139   19.986885    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172898    6.497631   20.837197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:00:56  -4.76   +inf  -265.776472    3             
iter:   2  05:01:59  -5.35  -3.58  -265.775497    3             
iter:   3  05:03:03  -6.04  -3.67  -265.774618    2             
iter:   4  05:04:06  -5.77  -4.04  -265.774421    3             
iter:   5  05:05:09  -5.93  -4.23  -265.774411    2             
iter:   6  05:06:13  -6.67  -4.36  -265.774328    2             
iter:   7  05:07:16  -6.07  -4.55  -265.774356    2             
iter:   8  05:08:19  -7.42  -4.70  -265.774365    2             

Converged after 8 iterations.

Dipole moment: (26.769926, 26.440746, -0.963885) |e|*Ang

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

Kinetic:       -611.223808
Potential:     +458.800564
External:        +0.000000
XC:            -123.998199
Entropy (-ST):   -0.550557
Local:          +10.922357
--------------------------
Free energy:   -266.049643
Extrapolated:  -265.774365

Fermi level: -3.11968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40056    0.23579
  0   295     -3.28393    0.20947
  0   296     -3.24957    0.19641
  0   297     -3.13685    0.13571

  1   294     -3.48824    0.24388
  1   295     -3.41020    0.23703
  1   296     -3.34485    0.22620
  1   297     -3.21889    0.18238



Forces in eV/Ang:
  0 Cu    0.00497    0.00128    0.03725
  1 Cu    0.00511   -0.00378    0.04707
  2 Cu   -0.01901   -0.00046    0.04517
  3 Cu   -0.00665   -0.00014    0.05028
  4 Cu    0.02830   -0.02591   -0.08253
  5 Cu    0.00902   -0.00468   -0.01690
  6 Cu    0.01042    0.01298   -0.01253
  7 Cu   -0.00065    0.00003   -0.01444
  8 Cu    0.00450    0.00321    0.00607
  9 Cu    0.00277    0.00277    0.00365
 10 Cu   -0.00021    0.00251    0.00616
 11 Cu   -0.00016    0.00299    0.00787
 12 Cu    0.00393    0.00360    0.00272
 13 Cu    0.00708    0.00280    0.00501
 14 Cu    0.00917    0.00469    0.01028
 15 Cu    0.00654    0.00603    0.01337
 16 Cu   -0.00723    0.00227    0.04410
 17 Cu    0.00165    0.02131    0.02892
 18 Cu   -0.00048   -0.00145    0.04588
 19 Cu    0.00447    0.00828    0.04614
 20 Cu    0.00227   -0.01090   -0.02299
 21 Cu    0.02461    0.00097   -0.06937
 22 Cu    0.00057   -0.00424   -0.00290
 23 Cu    0.00021   -0.00286    0.00909
 24 Cu    0.00013    0.00265   -0.00043
 25 Cu    0.00119    0.00111    0.00200
 26 Cu    0.00189    0.00091    0.00139
 27 Cu    0.00326    0.00403    0.00307
 28 Cu    0.00399    0.00380    0.00453
 29 Cu    0.00312    0.00161   -0.00181
 30 Cu    0.01499   -0.00121    0.05719
 31 Cu    0.00248   -0.01696    0.02788
 32 Cu    0.01466   -0.00016   -0.00579
 33 Cu   -0.01322   -0.01325   -0.07303
 34 Cu    0.00125    0.00196    0.00231
 35 Cu    0.00491    0.00182    0.00221
 36 Cu    0.00814    0.00370    0.00355
 37 Cu    0.00293    0.00195    0.00824
 38 Cu    0.00764   -0.00048    0.05768
 39 Cu   -0.00541    0.00504    0.04949
 40 Cu    0.00443   -0.01133   -0.02917
 41 Cu    0.01224    0.00055   -0.06007
 42 Cu   -0.00647    0.01915   -0.07131
 43 Cu    0.00282   -0.00020    0.00433
 44 Cu    0.00205    0.00081    0.00057
 45 Cu    0.00228    0.00327    0.00062
 46 Cu    0.00445    0.00585   -0.00431
 47 Cu    0.00244    0.00619    0.00353
 48 H     0.02136   -0.02939    0.00249
 49 H     0.03020   -0.00609    0.07845
 50 H    -0.01391   -0.01486   -0.04416
 51 H     0.00125   -0.01605    0.00951
 52 H    -0.05000   -0.11571    0.00709
 53 H     0.01439   -0.00121   -0.00391
 54 H    -0.02543    0.01334   -0.02019
 55 H    -0.00615   -0.04953   -0.07398
 56 H    -0.00721   -0.01273   -0.03312
 57 H    -0.01424    0.00811    0.00799
 58 H    -0.01006   -0.00950   -0.00333
 59 H     0.00003   -0.01832   -0.00653
 60 H     0.00198   -0.01968   -0.01864
 61 H    -0.00816   -0.01475    0.00164
 62 H     0.00118   -0.01949   -0.00257
 63 H     0.01513    0.00466    0.00417
 64 H    -0.02394    0.01049   -0.00631
 65 O    -0.02257    0.01132   -0.06647
 66 O     0.00360    0.01625   -0.03507
 67 O     0.00022   -0.01619    0.00092
 68 O     0.04186    0.00343   -0.05323
 69 O    -0.00968   -0.02397   -0.00577
 70 O    -0.01695   -0.01577    0.00358
 71 O    -0.00482   -0.00387    0.01606
 72 O    -0.00348   -0.07232   -0.00252

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 |  
 |    |    CH    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     1.179070    1.480363   14.194787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458202    3.700725   14.177272    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741970    1.483285   14.195334    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024551    3.706791   14.195104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339193    4.438613   16.285375    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043482    2.209018   16.287735    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746479    4.440681   16.297687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470401    2.217495   16.300253    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743973    5.924055   14.191188    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028255    8.150204   14.192956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307999    5.924739   14.199105    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595206    8.153973   14.189056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608955    6.668925   16.284224    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321274    8.894445   16.287185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040435    6.671902   16.288467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310162    1.477641   14.190905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606647    3.704863   14.200500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199537    4.439586   16.303834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606977    2.211345   16.277012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177114    5.924162   14.198396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458695    8.143996   14.191758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747346    8.892302   16.267824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465448    6.670117   16.300703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179647    8.893110   16.268673    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293542    1.242216   20.048020    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071798    2.096934   19.091504    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860314    2.100385   20.914736    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887630    4.308411   20.031887    ( 0.0000,  0.0000,  0.0000)
  52 H      3.394874    4.333553   17.809679    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617537    3.583348   20.087167    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009376    4.665871   19.021003    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498184    1.300937   20.814408    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231134    3.446540   20.244766    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455476    5.920125   20.771628    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765251    6.691507   20.972905    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791282    8.726717   20.040331    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000385    8.887961   19.034733    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622218    7.847678   20.447023    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972785    8.502658   18.971606    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707042    5.687592   20.462391    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627210    7.280084   20.549055    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468460    2.119936   19.998506    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855550    4.279602   19.772842    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102361    8.713243   19.928761    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881228    2.184060   21.080072    ( 0.0000,  0.0000,  0.0000)
  69 O      0.072536    6.796555   21.072677    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813097    8.737434   19.991779    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097983    4.475349   19.986558    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172710    6.496595   20.837146    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:18  -4.61   +inf  -265.778442    3             
iter:   2  05:11:21  -5.82  -3.72  -265.777250    3             
iter:   3  05:12:25  -5.92  -3.92  -265.776796    3             
iter:   4  05:13:28  -5.87  -3.98  -265.776539    3             
iter:   5  05:14:31  -5.76  -4.23  -265.776538    2             
iter:   6  05:15:35  -6.84  -4.35  -265.776476    2             
iter:   7  05:16:38  -6.03  -4.48  -265.776458    2             
iter:   8  05:17:41  -7.73  -4.68  -265.776447    2             

Converged after 8 iterations.

Dipole moment: (26.811268, 26.503138, -0.963086) |e|*Ang

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

Kinetic:       -611.258076
Potential:     +458.832068
External:        +0.000000
XC:            -123.995033
Entropy (-ST):   -0.550529
Local:          +10.919858
--------------------------
Free energy:   -266.051711
Extrapolated:  -265.776447

Fermi level: -3.11994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40075    0.23578
  0   295     -3.28428    0.20950
  0   296     -3.24985    0.19642
  0   297     -3.13717    0.13574

  1   294     -3.48872    0.24390
  1   295     -3.41022    0.23700
  1   296     -3.34526    0.22623
  1   297     -3.21912    0.18236



Forces in eV/Ang:
  0 Cu    0.00600    0.00103    0.03450
  1 Cu    0.00591   -0.00364    0.04271
  2 Cu   -0.01961   -0.00060    0.04257
  3 Cu   -0.00658    0.00025    0.04815
  4 Cu    0.02830   -0.02538   -0.08299
  5 Cu    0.00862   -0.00445   -0.01619
  6 Cu    0.00961    0.01376   -0.01184
  7 Cu   -0.00129    0.00091   -0.01444
  8 Cu    0.00463    0.00295    0.00620
  9 Cu    0.00339    0.00121    0.00181
 10 Cu   -0.00002    0.00321    0.00551
 11 Cu   -0.00034    0.00237    0.00844
 12 Cu    0.00484    0.00424   -0.00229
 13 Cu    0.00796    0.00334   -0.00135
 14 Cu    0.00863    0.00732    0.01357
 15 Cu    0.00618    0.00605    0.00843
 16 Cu   -0.00722    0.00221    0.03999
 17 Cu    0.00097    0.02121    0.02611
 18 Cu    0.00019   -0.00125    0.04591
 19 Cu    0.00470    0.00809    0.04375
 20 Cu    0.00274   -0.01169   -0.02329
 21 Cu    0.02308    0.00116   -0.07099
 22 Cu    0.00084   -0.00323   -0.00330
 23 Cu    0.00139   -0.00307    0.00715
 24 Cu    0.00131    0.00275    0.00008
 25 Cu    0.00166    0.00113    0.00238
 26 Cu    0.00170    0.00144    0.00177
 27 Cu    0.00414    0.00177   -0.00074
 28 Cu    0.00259    0.00323   -0.00149
 29 Cu    0.00167    0.00013   -0.00122
 30 Cu    0.01466   -0.00122    0.05241
 31 Cu    0.00164   -0.01711    0.02328
 32 Cu    0.01596   -0.00043   -0.00465
 33 Cu   -0.01179   -0.01374   -0.07310
 34 Cu    0.00155    0.00262    0.00310
 35 Cu    0.00462    0.00088    0.00312
 36 Cu    0.00845    0.00474    0.00440
 37 Cu    0.00267    0.00322   -0.00030
 38 Cu    0.00684   -0.00037    0.05562
 39 Cu   -0.00498    0.00488    0.04959
 40 Cu    0.00498   -0.01188   -0.03016
 41 Cu    0.01157   -0.00099   -0.06174
 42 Cu   -0.00509    0.01997   -0.07358
 43 Cu    0.00161    0.00012    0.00323
 44 Cu    0.00042    0.00223   -0.00106
 45 Cu    0.00317    0.00295   -0.00219
 46 Cu    0.00512    0.00462   -0.00297
 47 Cu    0.00355    0.00621   -0.00120
 48 H     0.02542   -0.03501    0.00293
 49 H     0.03502   -0.00589    0.08630
 50 H    -0.02035   -0.01557   -0.04315
 51 H     0.01041   -0.01313    0.00463
 52 H    -0.05599   -0.11731    0.00182
 53 H     0.01519    0.00092   -0.00385
 54 H    -0.02437    0.01393   -0.02106
 55 H    -0.00240   -0.04100   -0.07220
 56 H    -0.00815   -0.01191   -0.03439
 57 H    -0.01733    0.01429    0.01067
 58 H    -0.02348   -0.00969   -0.00434
 59 H     0.00188   -0.01972   -0.00690
 60 H     0.00200   -0.02108   -0.02538
 61 H    -0.00798   -0.01205    0.00062
 62 H    -0.00040   -0.02249   -0.01286
 63 H     0.02206    0.01804    0.01079
 64 H    -0.03088    0.02036   -0.01059
 65 O    -0.03154    0.01827   -0.07984
 66 O    -0.00818    0.01232   -0.03193
 67 O     0.00112   -0.01572    0.01400
 68 O     0.04554   -0.00669   -0.04123
 69 O     0.00867   -0.02930   -0.00719
 70 O    -0.02049   -0.01375    0.01289
 71 O    -0.00585   -0.00800    0.02102
 72 O    -0.00399   -0.09929   -0.00440

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 |  
 |    |    CH    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     1.179401    1.480545   14.195208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458286    3.700723   14.177290    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742021    1.483476   14.195681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024927    3.706758   14.195178    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340154    4.438898   16.285489    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044138    2.209036   16.288168    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747544    4.440633   16.297799    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471045    2.217924   16.301414    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744138    5.924001   14.191676    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028469    8.150487   14.192869    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308112    5.924843   14.199195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595429    8.154157   14.189068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609369    6.669221   16.284343    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321651    8.894677   16.287324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040986    6.672298   16.288367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310317    1.477730   14.191085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607087    3.704977   14.200800    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200703    4.439846   16.304771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607357    2.211485   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     1.177212    5.924181   14.198730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458842    8.144012   14.191840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747524    8.892424   16.267798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465868    6.670478   16.300976    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179994    8.893432   16.268857    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294544    1.240976   20.047989    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072004    2.096271   19.093623    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860892    2.098778   20.911293    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887889    4.307482   20.033147    ( 0.0000,  0.0000,  0.0000)
  52 H      3.386568    4.326569   17.807537    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618514    3.583048   20.086909    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007484    4.666685   19.020587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498742    1.298251   20.809363    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231527    3.445922   20.242920    ( 0.0000,  0.0000,  0.0000)
  57 H      0.454658    5.919878   20.771910    ( 0.0000,  0.0000,  0.0000)
  58 H      6.764199    6.690686   20.972536    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790858    8.725390   20.039714    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000386    8.886510   19.034062    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621323    7.846137   20.447234    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972912    8.500978   18.971559    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707210    5.686341   20.462095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626296    7.278857   20.549216    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469173    2.119705   19.997629    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855462    4.279925   19.772446    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102131    8.711846   19.928873    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882323    2.182560   21.074788    ( 0.0000,  0.0000,  0.0000)
  69 O      0.071591    6.795699   21.072599    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812456    8.735440   19.991381    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097752    4.475442   19.986562    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172474    6.494049   20.837022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:29  -4.55   +inf  -265.784643    3             
iter:   2  05:23:32  -4.83  -3.34  -265.782641    3             
iter:   3  05:24:35  -5.63  -3.44  -265.779674    2             
iter:   4  05:25:38  -5.68  -3.90  -265.779396    3             
iter:   5  05:26:42  -5.93  -4.11  -265.779315    2             
iter:   6  05:27:45  -6.41  -4.14  -265.779213    2             
iter:   7  05:28:48  -5.96  -4.40  -265.779313    2             
iter:   8  05:29:51  -7.34  -4.53  -265.779312    2             
iter:   9  05:30:55  -6.35  -4.50  -265.779229    2             
iter:  10  05:31:58  -8.14  -4.86  -265.779229    2             

Converged after 10 iterations.

Dipole moment: (26.833111, 26.574733, -0.963318) |e|*Ang

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

Kinetic:       -611.168660
Potential:     +458.752447
External:        +0.000000
XC:            -124.012136
Entropy (-ST):   -0.550458
Local:          +10.924349
--------------------------
Free energy:   -266.054458
Extrapolated:  -265.779229

Fermi level: -3.11958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40014    0.23575
  0   295     -3.28394    0.20951
  0   296     -3.24962    0.19648
  0   297     -3.13673    0.13570

  1   294     -3.48865    0.24391
  1   295     -3.40957    0.23696
  1   296     -3.34494    0.22624
  1   297     -3.21891    0.18244



Forces in eV/Ang:
  0 Cu    0.00581    0.00124    0.03601
  1 Cu    0.00549   -0.00372    0.04466
  2 Cu   -0.01940   -0.00051    0.04399
  3 Cu   -0.00648    0.00015    0.04945
  4 Cu    0.02889   -0.02553   -0.08168
  5 Cu    0.00890   -0.00439   -0.01527
  6 Cu    0.01042    0.01398   -0.01074
  7 Cu   -0.00120    0.00111   -0.01349
  8 Cu    0.00468    0.00315    0.00585
  9 Cu    0.00388    0.00177    0.00344
 10 Cu    0.00083    0.00304    0.00525
 11 Cu   -0.00048    0.00294    0.00872
 12 Cu    0.00559    0.00287    0.00048
 13 Cu    0.00654    0.00334    0.00261
 14 Cu    0.00573    0.00413    0.01427
 15 Cu    0.00746    0.00871    0.01373
 16 Cu   -0.00727    0.00230    0.04180
 17 Cu    0.00111    0.02113    0.02767
 18 Cu    0.00006   -0.00134    0.04658
 19 Cu    0.00469    0.00808    0.04501
 20 Cu    0.00282   -0.01140   -0.02222
 21 Cu    0.02336    0.00125   -0.06902
 22 Cu    0.00071   -0.00355   -0.00192
 23 Cu    0.00145   -0.00239    0.00572
 24 Cu    0.00123    0.00234   -0.00060
 25 Cu    0.00252    0.00187    0.00074
 26 Cu    0.00115    0.00066    0.00170
 27 Cu    0.00540    0.00234    0.00305
 28 Cu    0.00278    0.00354    0.00252
 29 Cu    0.00261    0.00184   -0.00033
 30 Cu    0.01460   -0.00128    0.05469
 31 Cu    0.00194   -0.01694    0.02532
 32 Cu    0.01594   -0.00004   -0.00345
 33 Cu   -0.01256   -0.01386   -0.07262
 34 Cu    0.00186    0.00245    0.00206
 35 Cu    0.00528    0.00126    0.00271
 36 Cu    0.01056    0.00289    0.00875
 37 Cu    0.00482    0.00432    0.00389
 38 Cu    0.00706   -0.00038    0.05694
 39 Cu   -0.00511    0.00482    0.05016
 40 Cu    0.00481   -0.01202   -0.02879
 41 Cu    0.01211   -0.00111   -0.05955
 42 Cu   -0.00503    0.02030   -0.07121
 43 Cu    0.00235    0.00015    0.00299
 44 Cu    0.00107    0.00191   -0.00181
 45 Cu    0.00463    0.00522    0.00367
 46 Cu    0.00418    0.00508   -0.00239
 47 Cu    0.00347    0.00672    0.00345
 48 H     0.00737   -0.00823   -0.00160
 49 H    -0.00601   -0.00821   -0.01483
 50 H     0.01108   -0.01655   -0.04357
 51 H     0.01169   -0.00726   -0.00217
 52 H    -0.05911   -0.11754   -0.00360
 53 H     0.00823   -0.00414   -0.00299
 54 H    -0.01727    0.00658    0.00869
 55 H     0.01345    0.00056   -0.05324
 56 H    -0.00870   -0.00275   -0.03804
 57 H    -0.00851   -0.00594    0.00414
 58 H    -0.02177   -0.01104   -0.00384
 59 H    -0.00806   -0.01892   -0.00520
 60 H    -0.00290   -0.02426   -0.00655
 61 H    -0.00715   -0.01051    0.00148
 62 H    -0.00079   -0.01856   -0.00750
 63 H     0.00110   -0.01796   -0.00582
 64 H    -0.00143   -0.02006    0.00329
 65 O     0.03713   -0.01148    0.03033
 66 O    -0.01710   -0.00839   -0.02398
 67 O    -0.00445   -0.01402    0.00887
 68 O    -0.01225   -0.05090   -0.01820
 69 O    -0.00272   -0.00148   -0.00038
 70 O    -0.00112   -0.00103   -0.00513
 71 O    -0.00215    0.00170   -0.01164
 72 O    -0.00965   -0.01272   -0.00129

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 |  
 |    |    CH    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     1.179821    1.480784   14.195737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458445    3.700751   14.177369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742090    1.483723   14.196125    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025298    3.706780   14.195417    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341236    4.439235   16.285605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044925    2.209110   16.288643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748738    4.440661   16.298145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471834    2.218507   16.302826    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744334    5.923903   14.192266    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028707    8.150814   14.192771    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308274    5.924981   14.199298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595676    8.154350   14.189112    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609890    6.669558   16.284518    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322086    8.894973   16.287509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.041595    6.672729   16.288258    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310511    1.477862   14.191301    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607637    3.705115   14.201155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.202097    4.440158   16.305895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607834    2.211705   16.277528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177357    5.924200   14.199122    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459011    8.144060   14.191891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747793    8.892641   16.267841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466377    6.670928   16.301211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180411    8.893875   16.269105    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295684    1.239581   20.047926    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072085    2.095452   19.095462    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861687    2.096841   20.907059    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888386    4.306416   20.034403    ( 0.0000,  0.0000,  0.0000)
  52 H      3.376906    4.317500   17.805144    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619638    3.582673   20.086598    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005279    4.667618   19.020339    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499564    1.295564   20.803350    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231755    3.445263   20.240429    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453680    5.919522   20.772269    ( 0.0000,  0.0000,  0.0000)
  58 H      6.762734    6.689661   20.972095    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790281    8.723706   20.039001    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000331    8.884609   19.033270    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620288    7.844392   20.447477    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973021    8.498945   18.971371    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707394    5.684742   20.461705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625357    7.277248   20.549441    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470590    2.119255   19.997328    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855070    4.280090   19.771663    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101815    8.710183   19.929152    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883198    2.180066   21.069229    ( 0.0000,  0.0000,  0.0000)
  69 O      0.070595    6.794821   21.072512    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811793    8.733424   19.990886    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097472    4.475571   19.986350    ( 0.0000,  0.0000,  0.0000)
  72 O      5.172062    6.491268   20.836870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:39  -4.57   +inf  -265.784414    3             
iter:   2  05:34:42  -5.25  -3.51  -265.783253    3             
iter:   3  05:35:45  -5.91  -3.61  -265.782497    3             
iter:   4  05:36:48  -6.20  -3.86  -265.782339    3             
iter:   5  05:37:52  -5.96  -4.07  -265.782185    3             
iter:   6  05:38:55  -6.61  -4.14  -265.782140    2             
iter:   7  05:39:58  -6.51  -4.38  -265.782180    2             
iter:   8  05:41:01  -7.41  -4.58  -265.782190    2             

Converged after 8 iterations.

Dipole moment: (26.855393, 26.645881, -0.964979) |e|*Ang

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

Kinetic:       -611.290685
Potential:     +458.871509
External:        +0.000000
XC:            -124.005565
Entropy (-ST):   -0.550367
Local:          +10.917735
--------------------------
Free energy:   -266.057374
Extrapolated:  -265.782190

Fermi level: -3.12006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40037    0.23571
  0   295     -3.28447    0.20952
  0   296     -3.25028    0.19655
  0   297     -3.13715    0.13565

  1   294     -3.48940    0.24393
  1   295     -3.40962    0.23691
  1   296     -3.34552    0.22626
  1   297     -3.21955    0.18251



Forces in eV/Ang:
  0 Cu    0.00575    0.00126    0.03923
  1 Cu    0.00520   -0.00408    0.04763
  2 Cu   -0.01936   -0.00061    0.04661
  3 Cu   -0.00665   -0.00025    0.05209
  4 Cu    0.02943   -0.02547   -0.07913
  5 Cu    0.00899   -0.00462   -0.01361
  6 Cu    0.01113    0.01444   -0.00852
  7 Cu   -0.00117    0.00121   -0.01208
  8 Cu    0.00464    0.00360    0.00583
  9 Cu    0.00394    0.00205    0.00399
 10 Cu    0.00098    0.00260    0.00465
 11 Cu   -0.00112    0.00350    0.00961
 12 Cu    0.00420    0.00265    0.00164
 13 Cu    0.00613    0.00404    0.00205
 14 Cu    0.00728    0.00708    0.01899
 15 Cu    0.00760    0.00775    0.01306
 16 Cu   -0.00692    0.00287    0.04472
 17 Cu    0.00122    0.02112    0.03085
 18 Cu   -0.00020   -0.00094    0.04933
 19 Cu    0.00478    0.00832    0.04795
 20 Cu    0.00303   -0.01138   -0.02081
 21 Cu    0.02305    0.00171   -0.06642
 22 Cu    0.00097   -0.00337    0.00022
 23 Cu    0.00116   -0.00225    0.00446
 24 Cu    0.00065    0.00200   -0.00118
 25 Cu    0.00313    0.00129    0.00001
 26 Cu    0.00088    0.00016    0.00145
 27 Cu    0.00502    0.00156    0.00548
 28 Cu    0.00265    0.00324    0.00462
 29 Cu    0.00209    0.00055    0.00226
 30 Cu    0.01459   -0.00166    0.05787
 31 Cu    0.00238   -0.01698    0.02858
 32 Cu    0.01623    0.00011   -0.00167
 33 Cu   -0.01300   -0.01393   -0.07073
 34 Cu    0.00219    0.00297    0.00149
 35 Cu    0.00568    0.00112    0.00276
 36 Cu    0.00953    0.00293    0.00878
 37 Cu    0.00514    0.00459    0.00500
 38 Cu    0.00696   -0.00007    0.05997
 39 Cu   -0.00535    0.00474    0.05296
 40 Cu    0.00485   -0.01255   -0.02713
 41 Cu    0.01232   -0.00195   -0.05694
 42 Cu   -0.00479    0.02134   -0.06803
 43 Cu    0.00255   -0.00053    0.00183
 44 Cu    0.00118    0.00227   -0.00238
 45 Cu    0.00480    0.00575    0.00630
 46 Cu    0.00453    0.00622   -0.00203
 47 Cu    0.00375    0.00750    0.00658
 48 H    -0.00158    0.00604   -0.00460
 49 H    -0.02839   -0.01091   -0.07099
 50 H     0.02609   -0.02022   -0.04673
 51 H     0.00003   -0.00112   -0.00405
 52 H    -0.06700   -0.12181   -0.01100
 53 H     0.00436   -0.00888   -0.00292
 54 H    -0.01557    0.00377    0.02536
 55 H     0.01773    0.00708   -0.05190
 56 H    -0.00861    0.00371   -0.04377
 57 H    -0.00039   -0.02683   -0.00213
 58 H    -0.01095   -0.01276   -0.00268
 59 H    -0.01465   -0.02064   -0.00459
 60 H    -0.00836   -0.03133    0.00960
 61 H    -0.00755   -0.01169    0.00279
 62 H     0.00120   -0.01491    0.01267
 63 H    -0.02009   -0.05504   -0.02367
 64 H     0.02097   -0.05658    0.01491
 65 O     0.07094   -0.02807    0.08302
 66 O    -0.00561   -0.02588   -0.02580
 67 O    -0.00600   -0.01322   -0.01323
 68 O    -0.03104   -0.05276    0.00393
 69 O    -0.02587    0.02056    0.00661
 70 O     0.01159   -0.00115   -0.02203
 71 O    -0.00068    0.00899   -0.02531
 72 O    -0.00867    0.06407    0.00637

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 |  
 |    |    CH    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     1.180339    1.481100   14.196391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458688    3.700823   14.177533    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742179    1.484025   14.196669    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025643    3.706877   14.195861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342403    4.439627   16.285757    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045840    2.209271   16.289162    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750082    4.440841   16.298902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472784    2.219256   16.304516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744554    5.923758   14.192951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028958    8.151183   14.192648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308503    5.925146   14.199400    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595940    8.154547   14.189186    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610517    6.669929   16.284809    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322575    8.895338   16.287793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042247    6.673171   16.288198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310751    1.478058   14.191548    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608305    3.705277   14.201568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203688    4.440532   16.307201    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608420    2.212023   16.277929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177556    5.924207   14.199552    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459204    8.144157   14.191891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748164    8.892981   16.268019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466979    6.671511   16.301401    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180906    8.894478   16.269494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296789    1.238317   20.047764    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071561    2.094401   19.095782    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863036    2.094479   20.901829    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888879    4.305329   20.035564    ( 0.0000,  0.0000,  0.0000)
  52 H      3.365870    4.305824   17.802550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620855    3.582110   20.086226    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002744    4.668631   19.020632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500762    1.293034   20.796233    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231799    3.444683   20.236996    ( 0.0000,  0.0000,  0.0000)
  57 H      0.452696    5.918593   20.772583    ( 0.0000,  0.0000,  0.0000)
  58 H      6.761037    6.688365   20.971598    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789391    8.721583   20.038190    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000098    8.882041   19.032684    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619095    7.842401   20.447779    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973156    8.496597   18.971454    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707150    5.681972   20.460808    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624868    7.274435   20.549984    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473518    2.118208   19.998799    ( 0.0000,  0.0000,  0.0000)
  66 O      3.854554    4.279701   19.770320    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101373    8.708242   19.929148    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883407    2.176455   21.063754    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069049    6.794383   21.072566    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811378    8.731388   19.989921    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097180    4.475891   19.985598    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171465    6.489858   20.836855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:11  -4.39   +inf  -265.788355    3             
iter:   2  05:46:14  -5.33  -3.46  -265.786887    3             
iter:   3  05:47:17  -5.89  -3.67  -265.786412    3             
iter:   4  05:48:20  -6.06  -3.75  -265.786261    3             
iter:   5  05:49:23  -5.87  -3.97  -265.786050    2             
iter:   6  05:50:27  -6.55  -4.28  -265.786064    2             
iter:   7  05:51:30  -6.08  -4.26  -265.786131    2             
iter:   8  05:52:33  -7.79  -4.52  -265.786094    2             

Converged after 8 iterations.

Dipole moment: (26.909982, 26.717389, -0.966002) |e|*Ang

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

Kinetic:       -611.081004
Potential:     +458.676764
External:        +0.000000
XC:            -124.019007
Entropy (-ST):   -0.550272
Local:          +10.912289
--------------------------
Free energy:   -266.061230
Extrapolated:  -265.786094

Fermi level: -3.12174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40166    0.23566
  0   295     -3.28619    0.20954
  0   296     -3.25216    0.19663
  0   297     -3.13884    0.13567

  1   294     -3.49153    0.24396
  1   295     -3.41081    0.23685
  1   296     -3.34730    0.22628
  1   297     -3.22128    0.18254



Forces in eV/Ang:
  0 Cu    0.00646    0.00147    0.03538
  1 Cu    0.00558   -0.00421    0.04358
  2 Cu   -0.01988   -0.00039    0.04293
  3 Cu   -0.00640   -0.00028    0.04928
  4 Cu    0.02973   -0.02554   -0.07648
  5 Cu    0.00869   -0.00291   -0.01159
  6 Cu    0.01076    0.01505   -0.00608
  7 Cu   -0.00189    0.00341   -0.01114
  8 Cu    0.00589    0.00375    0.00408
  9 Cu    0.00466    0.00044    0.00250
 10 Cu    0.00068    0.00315    0.00341
 11 Cu   -0.00167    0.00265    0.00726
 12 Cu    0.00404    0.00439   -0.00036
 13 Cu    0.00474    0.00454   -0.00113
 14 Cu    0.00421    0.00821    0.02000
 15 Cu    0.00969    0.00986    0.00798
 16 Cu   -0.00732    0.00275    0.04035
 17 Cu    0.00068    0.02122    0.02677
 18 Cu    0.00044   -0.00106    0.04681
 19 Cu    0.00500    0.00819    0.04353
 20 Cu    0.00367   -0.01117   -0.02149
 21 Cu    0.02188    0.00032   -0.06616
 22 Cu    0.00135   -0.00415    0.00088
 23 Cu    0.00121   -0.00218    0.00435
 24 Cu    0.00007    0.00258    0.00030
 25 Cu    0.00335    0.00094   -0.00010
 26 Cu    0.00183    0.00106    0.00207
 27 Cu    0.00664    0.00112    0.00231
 28 Cu    0.00153    0.00119    0.00072
 29 Cu    0.00019    0.00119    0.00104
 30 Cu    0.01442   -0.00155    0.05297
 31 Cu    0.00176   -0.01736    0.02439
 32 Cu    0.01779    0.00137    0.00048
 33 Cu   -0.01201   -0.01489   -0.06869
 34 Cu    0.00213    0.00379   -0.00052
 35 Cu    0.00600    0.00020    0.00123
 36 Cu    0.01280    0.00471    0.00690
 37 Cu    0.00532    0.00517    0.00450
 38 Cu    0.00667   -0.00005    0.05683
 39 Cu   -0.00504    0.00474    0.04993
 40 Cu    0.00516   -0.01237   -0.02715
 41 Cu    0.01186   -0.00289   -0.05678
 42 Cu   -0.00363    0.02071   -0.06752
 43 Cu    0.00312   -0.00038    0.00192
 44 Cu    0.00077    0.00395   -0.00135
 45 Cu    0.00390    0.00382    0.00192
 46 Cu    0.00525    0.00680   -0.00307
 47 Cu    0.00684    0.00489    0.00189
 48 H     0.01440   -0.01833   -0.00083
 49 H     0.01787   -0.00781    0.02488
 50 H    -0.01173   -0.01837   -0.03525
 51 H    -0.01264    0.00532   -0.00581
 52 H    -0.07393   -0.12462   -0.02165
 53 H     0.00484   -0.00406   -0.00244
 54 H    -0.01639    0.00917   -0.00185
 55 H     0.00223   -0.02721   -0.05638
 56 H    -0.00121   -0.00785   -0.03507
 57 H    -0.00702   -0.00929    0.00462
 58 H    -0.00731   -0.00978   -0.00120
 59 H    -0.00124   -0.01903   -0.00500
 60 H    -0.00750   -0.03105   -0.00814
 61 H    -0.00803   -0.01029    0.00309
 62 H     0.00011   -0.01509    0.01034
 63 H    -0.00163   -0.01911   -0.00752
 64 H    -0.00599   -0.01716    0.00009
 65 O    -0.00363   -0.00079   -0.03043
 66 O     0.00571   -0.01717   -0.02096
 67 O     0.00083   -0.01480   -0.01223
 68 O     0.02887   -0.01203    0.02913
 69 O    -0.02153   -0.00437   -0.00071
 70 O    -0.01011   -0.00146   -0.00462
 71 O    -0.00147   -0.00028    0.01171
 72 O    -0.00084   -0.02266    0.00443

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 |  
 |    |    CH    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     1.181014    1.481523   14.197157    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459053    3.700915   14.177778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742282    1.484416   14.197307    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025931    3.707049   14.196503    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.343635    4.440144   16.285913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046861    2.209573   16.289666    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751480    4.441246   16.300292    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473982    2.220298   16.306439    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744799    5.923548   14.193767    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029207    8.151621   14.192535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308816    5.925340   14.199503    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596251    8.154777   14.189318    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611310    6.670335   16.285168    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323093    8.895740   16.288099    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.042877    6.673641   16.288176    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311038    1.478362   14.191788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609111    3.705441   14.202003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.205551    4.441040   16.308634    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609134    2.212486   16.278456    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177834    5.924211   14.200028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459414    8.144372   14.191846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748631    8.893433   16.268250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467700    6.672289   16.301490    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181578    8.895227   16.269935    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298283    1.236558   20.047585    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071554    2.093145   19.096767    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864044    2.091667   20.895575    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888980    4.304392   20.036464    ( 0.0000,  0.0000,  0.0000)
  52 H      3.353472    4.290464   17.799844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622212    3.581426   20.085779    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999744    4.669899   19.020869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501993    1.289810   20.787513    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231809    3.443858   20.232423    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451521    5.917404   20.773023    ( 0.0000,  0.0000,  0.0000)
  58 H      6.759152    6.686795   20.971069    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788474    8.718947   20.037242    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999664    8.878615   19.031872    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617698    7.840153   20.448153    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973301    8.493851   18.971817    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706869    5.678709   20.459665    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624213    7.271166   20.550523    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476338    2.117142   19.999439    ( 0.0000,  0.0000,  0.0000)
  66 O      3.854146    4.278840   19.768230    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100957    8.705905   19.928810    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884368    2.172603   21.058936    ( 0.0000,  0.0000,  0.0000)
  69 O      0.066917    6.793815   21.072608    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810693    8.729329   19.988835    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096867    4.476192   19.985156    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170827    6.487832   20.836971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:56:44  -4.17   +inf  -265.797394    3             
iter:   2  05:57:47  -4.89  -3.35  -265.793288    3             
iter:   3  05:58:50  -5.47  -3.45  -265.791272    3             
iter:   4  05:59:53  -5.56  -3.73  -265.790697    3             
iter:   5  06:00:57  -5.34  -3.91  -265.790720    2             
iter:   6  06:02:00  -6.19  -4.01  -265.790447    2             
iter:   7  06:03:03  -5.85  -4.25  -265.790442    2             
iter:   8  06:04:07  -7.10  -4.42  -265.790451    2             
iter:   9  06:05:10  -6.46  -4.45  -265.790404    2             
iter:  10  06:06:13  -7.94  -4.71  -265.790407    2             

Converged after 10 iterations.

Dipole moment: (26.983247, 26.799891, -0.968402) |e|*Ang

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

Kinetic:       -611.227938
Potential:     +458.797460
External:        +0.000000
XC:            -123.999559
Entropy (-ST):   -0.550209
Local:          +10.914733
--------------------------
Free energy:   -266.065512
Extrapolated:  -265.790407

Fermi level: -3.12361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40336    0.23564
  0   295     -3.28819    0.20958
  0   296     -3.25439    0.19679
  0   297     -3.14062    0.13560

  1   294     -3.49407    0.24400
  1   295     -3.41200    0.23676
  1   296     -3.34931    0.22631
  1   297     -3.22331    0.18262



Forces in eV/Ang:
  0 Cu    0.00604    0.00207    0.03584
  1 Cu    0.00489   -0.00425    0.04429
  2 Cu   -0.01924    0.00006    0.04319
  3 Cu   -0.00640   -0.00038    0.04901
  4 Cu    0.03083   -0.02550   -0.07710
  5 Cu    0.00918   -0.00284   -0.01283
  6 Cu    0.01174    0.01614   -0.00592
  7 Cu   -0.00184    0.00350   -0.01176
  8 Cu    0.00428    0.00294    0.00354
  9 Cu    0.00411    0.00241    0.00309
 10 Cu    0.00275    0.00156    0.00206
 11 Cu    0.00064    0.00432    0.00574
 12 Cu    0.00646    0.00388   -0.00099
 13 Cu    0.00480    0.00388    0.00239
 14 Cu    0.00104    0.00362    0.01799
 15 Cu    0.01090    0.01350    0.01397
 16 Cu   -0.00696    0.00267    0.04074
 17 Cu    0.00098    0.02064    0.02729
 18 Cu   -0.00004   -0.00140    0.04600
 19 Cu    0.00493    0.00813    0.04366
 20 Cu    0.00367   -0.01099   -0.02082
 21 Cu    0.02218    0.00075   -0.06443
 22 Cu    0.00142   -0.00436    0.00136
 23 Cu    0.00243    0.00038    0.00278
 24 Cu    0.00107    0.00105    0.00011
 25 Cu    0.00372    0.00230   -0.00070
 26 Cu    0.00068   -0.00002    0.00269
 27 Cu    0.00620    0.00292    0.00181
 28 Cu    0.00283    0.00106    0.00147
 29 Cu    0.00393    0.00490   -0.00230
 30 Cu    0.01416   -0.00127    0.05462
 31 Cu    0.00242   -0.01683    0.02539
 32 Cu    0.01796    0.00182    0.00056
 33 Cu   -0.01300   -0.01472   -0.07057
 34 Cu    0.00289    0.00262   -0.00115
 35 Cu    0.00527    0.00176    0.00104
 36 Cu    0.01422    0.00300    0.00985
 37 Cu    0.00637    0.00512    0.00597
 38 Cu    0.00680   -0.00041    0.05678
 39 Cu   -0.00530    0.00440    0.04920
 40 Cu    0.00492   -0.01306   -0.02660
 41 Cu    0.01267   -0.00359   -0.05476
 42 Cu   -0.00351    0.02168   -0.06637
 43 Cu    0.00290    0.00050    0.00140
 44 Cu    0.00162    0.00251   -0.00162
 45 Cu    0.00584    0.00505    0.00346
 46 Cu    0.00306    0.00960   -0.00623
 47 Cu    0.00529    0.00524    0.00223
 48 H     0.01828   -0.02355    0.00045
 49 H     0.03688   -0.00577    0.05491
 50 H    -0.01678   -0.01601   -0.02187
 51 H    -0.00358    0.00888   -0.01424
 52 H    -0.07997   -0.12707   -0.03450
 53 H     0.00367   -0.00178   -0.00079
 54 H    -0.01252    0.01009   -0.01123
 55 H     0.00135   -0.01812   -0.04006
 56 H     0.00897   -0.02944   -0.01500
 57 H    -0.01619    0.01635    0.01353
 58 H    -0.01411   -0.00529   -0.00096
 59 H     0.00440   -0.01400   -0.00455
 60 H    -0.00622   -0.02826   -0.02715
 61 H    -0.00856   -0.00665    0.00180
 62 H    -0.00495   -0.01898   -0.01788
 63 H     0.01820    0.02019    0.01022
 64 H    -0.02725    0.01822   -0.01223
 65 O    -0.03042    0.00518   -0.06748
 66 O    -0.01734    0.00313   -0.01307
 67 O     0.00425   -0.00900    0.01948
 68 O     0.02748   -0.02172    0.04562
 69 O     0.00085   -0.03244   -0.01059
 70 O    -0.01509    0.00357    0.01609
 71 O     0.00107   -0.00653    0.02294
 72 O    -0.00143   -0.10098   -0.00434

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 |  
 |    |    CH    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     1.181815    1.482048   14.198037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459536    3.701098   14.178149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742457    1.484859   14.198012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026214    3.707363   14.197322    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.344963    4.440790   16.286067    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047977    2.210036   16.290285    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752765    4.441762   16.302449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475485    2.221812   16.308834    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745102    5.923340   14.194699    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029477    8.152087   14.192430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309231    5.925609   14.199593    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596573    8.155014   14.189535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612260    6.670847   16.285594    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323669    8.896186   16.288457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043568    6.674253   16.288106    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311388    1.478757   14.192008    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610021    3.705654   14.202442    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.207670    4.441651   16.310220    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610006    2.213118   16.279176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178190    5.924243   14.200532    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459665    8.144687   14.191737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749256    8.894060   16.268592    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468460    6.673380   16.301346    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182393    8.896165   16.270449    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300339    1.234077   20.047431    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072763    2.091728   19.099421    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864480    2.088477   20.888482    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888857    4.303742   20.036680    ( 0.0000,  0.0000,  0.0000)
  52 H      3.340161    4.270505   17.797219    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623702    3.580666   20.085291    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996313    4.671490   19.020741    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503205    1.286137   20.777387    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232092    3.442041   20.226937    ( 0.0000,  0.0000,  0.0000)
  57 H      0.449843    5.916709   20.773885    ( 0.0000,  0.0000,  0.0000)
  58 H      6.756850    6.685045   20.970515    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787708    8.715884   20.036152    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999046    8.874287   19.030209    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616072    7.837753   20.448554    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973306    8.490543   18.971614    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707175    5.676142   20.458737    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622703    7.268489   20.550664    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478192    2.116244   19.997979    ( 0.0000,  0.0000,  0.0000)
  66 O      3.853073    4.278065   19.765310    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100683    8.703307   19.929079    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886096    2.168280   21.055199    ( 0.0000,  0.0000,  0.0000)
  69 O      0.064819    6.792212   21.072334    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809552    8.727416   19.988258    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096634    4.476262   19.985405    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170098    6.482664   20.836975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:09:22  -4.11   +inf  -265.802571    3             
iter:   2  06:10:25  -4.77  -3.27  -265.799230    3             
iter:   3  06:11:29  -5.41  -3.37  -265.796735    3             
iter:   4  06:12:32  -5.66  -3.62  -265.796144    3             
iter:   5  06:13:35  -5.48  -3.83  -265.795871    3             
iter:   6  06:14:38  -6.09  -3.88  -265.795697    2             
iter:   7  06:15:41  -6.04  -4.12  -265.795740    2             
iter:   8  06:16:45  -6.83  -4.34  -265.795752    2             
iter:   9  06:17:48  -6.49  -4.30  -265.795694    2             
iter:  10  06:18:51  -7.87  -4.60  -265.795692    2             

Converged after 10 iterations.

Dipole moment: (27.037340, 26.882924, -0.970964) |e|*Ang

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

Kinetic:       -611.231862
Potential:     +458.792441
External:        +0.000000
XC:            -123.992655
Entropy (-ST):   -0.550137
Local:          +10.911453
--------------------------
Free energy:   -266.070760
Extrapolated:  -265.795692

Fermi level: -3.12514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40444    0.23557
  0   295     -3.28988    0.20964
  0   296     -3.25640    0.19699
  0   297     -3.14208    0.13556

  1   294     -3.49609    0.24402
  1   295     -3.41267    0.23665
  1   296     -3.35103    0.22635
  1   297     -3.22488    0.18264



Forces in eV/Ang:
  0 Cu    0.00610    0.00256    0.03655
  1 Cu    0.00470   -0.00436    0.04470
  2 Cu   -0.01914    0.00046    0.04356
  3 Cu   -0.00647   -0.00050    0.04939
  4 Cu    0.03161   -0.02518   -0.07403
  5 Cu    0.00921   -0.00212   -0.01143
  6 Cu    0.01207    0.01739   -0.00301
  7 Cu   -0.00206    0.00431   -0.01036
  8 Cu    0.00308    0.00219    0.00333
  9 Cu    0.00358    0.00302    0.00207
 10 Cu    0.00381    0.00031    0.00020
 11 Cu    0.00273    0.00484    0.00454
 12 Cu    0.00715    0.00374    0.00008
 13 Cu    0.00757    0.00498    0.00406
 14 Cu    0.00300    0.00342    0.01899
 15 Cu    0.01081    0.01588    0.01664
 16 Cu   -0.00677    0.00269    0.04098
 17 Cu    0.00097    0.02030    0.02792
 18 Cu   -0.00015   -0.00149    0.04664
 19 Cu    0.00498    0.00801    0.04390
 20 Cu    0.00412   -0.01077   -0.01927
 21 Cu    0.02154    0.00053   -0.06142
 22 Cu    0.00188   -0.00459    0.00327
 23 Cu    0.00341    0.00169    0.00289
 24 Cu    0.00184    0.00064    0.00039
 25 Cu    0.00376    0.00240    0.00008
 26 Cu    0.00049    0.00031    0.00336
 27 Cu    0.00452    0.00265    0.00256
 28 Cu    0.00409    0.00172    0.00172
 29 Cu    0.00623    0.00531   -0.00224
 30 Cu    0.01397   -0.00107    0.05514
 31 Cu    0.00266   -0.01669    0.02590
 32 Cu    0.01901    0.00244    0.00353
 33 Cu   -0.01290   -0.01490   -0.06874
 34 Cu    0.00351    0.00239    0.00025
 35 Cu    0.00384    0.00204    0.00172
 36 Cu    0.01191    0.00292    0.01334
 37 Cu    0.00460    0.00529    0.00403
 38 Cu    0.00669   -0.00055    0.05740
 39 Cu   -0.00537    0.00408    0.04980
 40 Cu    0.00486   -0.01347   -0.02474
 41 Cu    0.01288   -0.00487   -0.05192
 42 Cu   -0.00270    0.02217   -0.06369
 43 Cu    0.00214    0.00120    0.00061
 44 Cu    0.00162    0.00267   -0.00164
 45 Cu    0.00694    0.00456    0.00424
 46 Cu    0.00226    0.01117   -0.00666
 47 Cu    0.00344    0.00567    0.00239
 48 H    -0.00618    0.01401   -0.00511
 49 H    -0.01985   -0.01078   -0.08418
 50 H     0.01996   -0.01623   -0.01855
 51 H    -0.00665    0.00739   -0.01701
 52 H    -0.08801   -0.13429   -0.04574
 53 H    -0.00060   -0.00586    0.00114
 54 H    -0.00595    0.00185    0.02991
 55 H     0.01415    0.02302   -0.01651
 56 H     0.00119   -0.01897   -0.01182
 57 H    -0.00370   -0.01664    0.00333
 58 H    -0.00873   -0.00905   -0.00041
 59 H    -0.01299   -0.01126   -0.00090
 60 H    -0.01414   -0.03728    0.00289
 61 H    -0.00888   -0.00798    0.00345
 62 H    -0.00318   -0.01298    0.00435
 63 H    -0.01953   -0.04680   -0.02190
 64 H     0.02288   -0.05470    0.01460
 65 O     0.05931   -0.03113    0.09056
 66 O    -0.00206   -0.02593   -0.00167
 67 O    -0.00111   -0.01236   -0.00842
 68 O    -0.03217   -0.05203    0.03519
 69 O    -0.01753    0.01627    0.00286
 70 O     0.02155    0.00197   -0.02261
 71 O    -0.00308    0.00290   -0.02414
 72 O    -0.01624    0.06707    0.00175

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 |  
 |    |    CH    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     1.182716    1.482670   14.199044    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460132    3.701419   14.178649    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742751    1.485320   14.198731    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026552    3.707866   14.198308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346368    4.441587   16.286274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049275    2.210750   16.291119    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753905    4.442394   16.305662    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477322    2.223996   16.311901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745499    5.923172   14.195789    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029797    8.152569   14.192349    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309757    5.925973   14.199699    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596900    8.155275   14.189877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613314    6.671479   16.286133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324346    8.896711   16.288890    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044382    6.675035   16.287993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311823    1.479254   14.192264    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610966    3.705929   14.202895    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.209899    4.442386   16.312023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610981    2.213959   16.280059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178604    5.924344   14.201031    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459963    8.145133   14.191545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750094    8.894880   16.269097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469209    6.674890   16.300905    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183298    8.897350   16.271057    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302152    1.232129   20.047106    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073360    2.089944   19.098922    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865560    2.084902   20.880430    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888291    4.303376   20.035857    ( 0.0000,  0.0000,  0.0000)
  52 H      3.326386    4.244593   17.794942    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625196    3.579655   20.084817    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992599    4.673164   19.021688    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504827    1.283504   20.766378    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232405    3.439399   20.220226    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448031    5.915378   20.774874    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754263    6.682935   20.969954    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786489    8.712415   20.035025    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997926    8.868555   19.028639    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614184    7.835158   20.449029    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973221    8.486808   18.971556    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706802    5.671977   20.456826    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622018    7.263850   20.551310    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482183    2.114217   19.999836    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851698    4.276311   19.761588    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100387    8.700289   19.929039    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886488    2.162403   21.052157    ( 0.0000,  0.0000,  0.0000)
  69 O      0.062086    6.791163   21.072189    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809223    8.725633   19.986869    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096368    4.476386   19.984734    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168690    6.479943   20.837082    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:06  -3.99   +inf  -265.807250    3             
iter:   2  06:24:09  -5.04  -3.36  -265.804000    3             
iter:   3  06:25:12  -5.44  -3.46  -265.803292    3             
iter:   4  06:26:16  -5.57  -3.58  -265.802560    3             
iter:   5  06:27:19  -5.40  -3.77  -265.802248    2             
iter:   6  06:28:22  -5.97  -3.89  -265.802041    2             
iter:   7  06:29:26  -5.97  -4.12  -265.802115    2             
iter:   8  06:30:29  -6.84  -4.28  -265.802105    2             
iter:   9  06:31:32  -6.28  -4.28  -265.802035    2             
iter:  10  06:32:36  -7.39  -4.47  -265.802042    2             
iter:  11  06:33:39  -7.47  -4.58  -265.802023    2             

Converged after 11 iterations.

Dipole moment: (27.134609, 26.971434, -0.973558) |e|*Ang

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

Kinetic:       -611.342434
Potential:     +458.858475
External:        +0.000000
XC:            -123.952044
Entropy (-ST):   -0.550066
Local:          +10.909013
--------------------------
Free energy:   -266.077056
Extrapolated:  -265.802023

Fermi level: -3.12726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40588    0.23548
  0   295     -3.29220    0.20970
  0   296     -3.25928    0.19730
  0   297     -3.14427    0.13560

  1   294     -3.49899    0.24407
  1   295     -3.41354    0.23649
  1   296     -3.35335    0.22640
  1   297     -3.22699    0.18263



Forces in eV/Ang:
  0 Cu    0.00624    0.00199    0.03660
  1 Cu    0.00442   -0.00493    0.04468
  2 Cu   -0.01900   -0.00029    0.04347
  3 Cu   -0.00639   -0.00102    0.04928
  4 Cu    0.03227   -0.02470   -0.07138
  5 Cu    0.00923   -0.00156   -0.01125
  6 Cu    0.01254    0.01894   -0.00081
  7 Cu   -0.00234    0.00464   -0.01029
  8 Cu    0.00360    0.00305    0.00269
  9 Cu    0.00262    0.00229    0.00066
 10 Cu    0.00364    0.00075   -0.00068
 11 Cu    0.00378    0.00404    0.00159
 12 Cu    0.00847    0.00498   -0.00543
 13 Cu    0.00580    0.00489    0.00039
 14 Cu    0.00076    0.00076    0.01584
 15 Cu    0.01280    0.01870    0.01645
 16 Cu   -0.00657    0.00390    0.04067
 17 Cu    0.00088    0.02024    0.02802
 18 Cu   -0.00022   -0.00047    0.04661
 19 Cu    0.00515    0.00823    0.04340
 20 Cu    0.00476   -0.01068   -0.01981
 21 Cu    0.02085    0.00098   -0.06007
 22 Cu    0.00258   -0.00423    0.00378
 23 Cu    0.00338    0.00165    0.00214
 24 Cu    0.00225    0.00206   -0.00155
 25 Cu    0.00419    0.00177   -0.00171
 26 Cu    0.00140    0.00177    0.00088
 27 Cu    0.00541    0.00280   -0.00233
 28 Cu    0.00443    0.00204   -0.00322
 29 Cu    0.00668    0.00700   -0.00762
 30 Cu    0.01367   -0.00212    0.05516
 31 Cu    0.00285   -0.01685    0.02600
 32 Cu    0.02035    0.00263    0.00561
 33 Cu   -0.01265   -0.01485   -0.06731
 34 Cu    0.00380    0.00292   -0.00086
 35 Cu    0.00416    0.00171    0.00063
 36 Cu    0.01353    0.00322    0.00995
 37 Cu    0.00622    0.00493   -0.00016
 38 Cu    0.00654    0.00055    0.05753
 39 Cu   -0.00548    0.00407    0.04956
 40 Cu    0.00467   -0.01402   -0.02476
 41 Cu    0.01310   -0.00633   -0.05094
 42 Cu   -0.00186    0.02325   -0.06263
 43 Cu    0.00206    0.00075   -0.00132
 44 Cu    0.00160    0.00438   -0.00278
 45 Cu    0.00507    0.00568   -0.00120
 46 Cu    0.00124    0.01342   -0.01029
 47 Cu    0.00593    0.00677   -0.00250
 48 H     0.01711   -0.02354    0.00081
 49 H     0.04757   -0.00566    0.05112
 50 H    -0.02649   -0.00936    0.00542
 51 H    -0.00529    0.00100   -0.01602
 52 H    -0.09398   -0.14060   -0.06392
 53 H     0.00272    0.00141    0.00248
 54 H    -0.00728    0.00836   -0.00822
 55 H    -0.01216   -0.02260   -0.01353
 56 H    -0.01027   -0.01472    0.00384
 57 H    -0.00583   -0.00744    0.00670
 58 H    -0.01223   -0.00608    0.00011
 59 H     0.01342   -0.00514    0.00070
 60 H    -0.01058   -0.03457   -0.02234
 61 H    -0.00651   -0.00418    0.00131
 62 H    -0.00297   -0.00973    0.01076
 63 H     0.00328   -0.00191   -0.00126
 64 H    -0.02011    0.01003   -0.00789
 65 O    -0.06026    0.01224   -0.08456
 66 O     0.01791   -0.02788    0.01639
 67 O     0.00125   -0.01723   -0.01376
 68 O     0.05023    0.01173    0.03426
 69 O    -0.00626    0.00267    0.00006
 70 O    -0.01594   -0.00417    0.00160
 71 O    -0.00231   -0.01281    0.02644
 72 O     0.00533   -0.06191    0.00222

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 |  
 |    |    CH    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     1.183755    1.483454   14.200182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460819    3.701889   14.179277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743171    1.485825   14.199429    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026980    3.708567   14.199373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.347832    4.442626   16.286319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050670    2.211795   16.292085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754633    4.443028   16.310217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479624    2.227158   16.315807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745998    5.923035   14.197065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030186    8.153128   14.192218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310428    5.926427   14.199753    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597267    8.155635   14.190265    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614507    6.672272   16.286604    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325139    8.897354   16.289204    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045315    6.676082   16.287606    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312353    1.479907   14.192528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611917    3.706257   14.203288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.212158    4.443292   16.313784    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612121    2.215044   16.280962    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179074    5.924521   14.201424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460314    8.145827   14.191200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751089    8.895992   16.269563    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469863    6.676990   16.299930    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184413    8.898897   16.271568    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304702    1.229159   20.046847    ( 0.0000,  0.0000,  0.0000)
  49 H      7.076295    2.087953   19.100581    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865294    2.081270   20.872127    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887134    4.303065   20.033598    ( 0.0000,  0.0000,  0.0000)
  52 H      3.313238    4.210751   17.793353    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626856    3.578644   20.084407    ( 0.0000,  0.0000,  0.0000)
  54 H      0.988457    4.675232   19.022231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505717    1.280196   20.754277    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232217    3.435859   20.212285    ( 0.0000,  0.0000,  0.0000)
  57 H      0.445953    5.913661   20.776173    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751185    6.680501   20.969412    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785912    8.708717   20.033924    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996359    8.861204   19.026047    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612112    7.832544   20.449470    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973046    8.482715   18.971956    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706640    5.667910   20.454522    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620409    7.259715   20.551547    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483413    2.112754   19.997904    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850720    4.273253   19.757303    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100179    8.696554   19.928382    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888856    2.157655   21.049636    ( 0.0000,  0.0000,  0.0000)
  69 O      0.059075    6.790163   21.072087    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808222    8.723758   19.985576    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096137    4.475845   19.985186    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167362    6.474440   20.837360    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:20  -3.79   +inf  -265.829810    3             
iter:   2  06:36:23  -4.25  -3.04  -265.820874    3             
iter:   3  06:37:26  -4.95  -3.15  -265.811557    3             
iter:   4  06:38:30  -5.36  -3.47  -265.810223    3             
iter:   5  06:39:33  -5.15  -3.70  -265.809906    3             
iter:   6  06:40:36  -6.00  -3.70  -265.809502    2             
iter:   7  06:41:40  -5.58  -3.91  -265.809513    3             
iter:   8  06:42:43  -6.70  -4.21  -265.809509    2             
iter:   9  06:43:46  -5.97  -4.17  -265.809452    2             
iter:  10  06:44:50  -7.29  -4.50  -265.809405    2             
iter:  11  06:45:53  -6.82  -4.57  -265.809354    2             
iter:  12  06:46:56  -8.41  -4.75  -265.809360    2             

Converged after 12 iterations.

Dipole moment: (27.227364, 27.064020, -0.975936) |e|*Ang

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

Kinetic:       -611.415130
Potential:     +458.909687
External:        +0.000000
XC:            -123.937730
Entropy (-ST):   -0.550030
Local:          +10.908828
--------------------------
Free energy:   -266.084375
Extrapolated:  -265.809360

Fermi level: -3.12871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40675    0.23540
  0   295     -3.29391    0.20979
  0   296     -3.26161    0.19767
  0   297     -3.14570    0.13559

  1   294     -3.50144    0.24413
  1   295     -3.41353    0.23631
  1   296     -3.35505    0.22645
  1   297     -3.22825    0.18254



Forces in eV/Ang:
  0 Cu    0.00657    0.00235    0.03731
  1 Cu    0.00429   -0.00518    0.04500
  2 Cu   -0.01892   -0.00011    0.04382
  3 Cu   -0.00624   -0.00128    0.04940
  4 Cu    0.03325   -0.02398   -0.06777
  5 Cu    0.00936   -0.00051   -0.01070
  6 Cu    0.01280    0.02062    0.00150
  7 Cu   -0.00233    0.00522   -0.00969
  8 Cu    0.00452    0.00345    0.00375
  9 Cu    0.00175    0.00235   -0.00057
 10 Cu    0.00324    0.00093   -0.00049
 11 Cu    0.00471    0.00364    0.00063
 12 Cu    0.00940    0.00481   -0.00568
 13 Cu    0.00919    0.00464    0.00090
 14 Cu    0.00446    0.00104    0.01404
 15 Cu    0.01191    0.01837    0.02016
 16 Cu   -0.00642    0.00432    0.04077
 17 Cu    0.00053    0.01975    0.02885
 18 Cu   -0.00009   -0.00021    0.04699
 19 Cu    0.00551    0.00807    0.04357
 20 Cu    0.00543   -0.01053   -0.01897
 21 Cu    0.02011    0.00132   -0.05726
 22 Cu    0.00305   -0.00409    0.00509
 23 Cu    0.00346    0.00148    0.00433
 24 Cu    0.00298    0.00309   -0.00249
 25 Cu    0.00435    0.00193   -0.00181
 26 Cu    0.00210    0.00239   -0.00004
 27 Cu    0.00459    0.00337   -0.00330
 28 Cu    0.00626    0.00508   -0.00365
 29 Cu    0.00768    0.00703   -0.00904
 30 Cu    0.01323   -0.00225    0.05576
 31 Cu    0.00282   -0.01665    0.02632
 32 Cu    0.02154    0.00303    0.00880
 33 Cu   -0.01241   -0.01471   -0.06519
 34 Cu    0.00344    0.00278    0.00092
 35 Cu    0.00399    0.00224    0.00126
 36 Cu    0.00871    0.00416    0.01032
 37 Cu    0.00515    0.00370   -0.00413
 38 Cu    0.00623    0.00083    0.05793
 39 Cu   -0.00553    0.00362    0.04987
 40 Cu    0.00421   -0.01448   -0.02332
 41 Cu    0.01368   -0.00814   -0.04803
 42 Cu   -0.00052    0.02414   -0.06027
 43 Cu    0.00148    0.00095   -0.00133
 44 Cu    0.00176    0.00542   -0.00282
 45 Cu    0.00423    0.00661   -0.00341
 46 Cu    0.00060    0.01580   -0.01255
 47 Cu    0.00531    0.01003   -0.00426
 48 H    -0.01783    0.02781   -0.00462
 49 H    -0.02000   -0.01058   -0.10938
 50 H     0.04612   -0.01039    0.00737
 51 H     0.02499   -0.01179   -0.01994
 52 H    -0.09848   -0.15014   -0.08605
 53 H    -0.00971   -0.01613    0.00538
 54 H    -0.00203   -0.00039    0.02620
 55 H     0.00975    0.03973    0.02601
 56 H    -0.01184   -0.03060    0.03571
 57 H    -0.01243    0.01222    0.01369
 58 H    -0.00761   -0.00389    0.00091
 59 H    -0.00287   -0.00056    0.00453
 60 H    -0.01301   -0.03820   -0.01000
 61 H    -0.00683   -0.00542   -0.00028
 62 H    -0.00972   -0.01735   -0.02970
 63 H    -0.00779   -0.02366   -0.01049
 64 H     0.00785   -0.02623    0.00746
 65 O     0.06057   -0.04095    0.10281
 66 O    -0.00886   -0.00102    0.01598
 67 O     0.00579    0.00396    0.03078
 68 O    -0.06509   -0.04558    0.00880
 69 O    -0.00176   -0.01923   -0.00717
 70 O     0.01699   -0.00546   -0.01719
 71 O     0.00377    0.01543   -0.01664
 72 O    -0.01802    0.01270   -0.00831

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   |  
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 |  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     1.184987    1.484444   14.201521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461556    3.702543   14.180027    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743701    1.486384   14.200112    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027529    3.709476   14.200490    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349311    4.443930   16.286189    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052291    2.213227   16.293257    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754928    4.443637   16.316406    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482366    2.231430   16.320863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746603    5.922902   14.198692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030679    8.153817   14.191992    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311255    5.926991   14.199749    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597709    8.156139   14.190661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615781    6.673284   16.286963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326129    8.898285   16.289372    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046378    6.677398   16.286857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312951    1.480732   14.192906    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612807    3.706664   14.203613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214008    4.444448   16.315334    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613363    2.216343   16.281696    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179569    5.924808   14.201676    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460729    8.146855   14.190683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752196    8.897473   16.269884    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470341    6.679826   16.298257    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185717    8.901012   16.271888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306303    1.227646   20.046397    ( 0.0000,  0.0000,  0.0000)
  49 H      7.078520    2.085490   19.096508    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867118    2.077638   20.863465    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886701    4.302146   20.029292    ( 0.0000,  0.0000,  0.0000)
  52 H      3.302263    4.167277   17.792673    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628098    3.576725   20.084205    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984074    4.677302   19.024046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506821    1.279376   20.742789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231350    3.430404   20.204090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443232    5.912493   20.778185    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747795    6.677790   20.968941    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785254    8.704978   20.033045    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994174    8.851820   19.022918    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609852    7.829912   20.449760    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972442    8.477858   18.970822    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706193    5.662920   20.451185    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619152    7.254334   20.552070    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487612    2.109246   20.001166    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848690    4.270064   19.751910    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100313    8.693094   19.929277    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887520    2.151480   21.046092    ( 0.0000,  0.0000,  0.0000)
  69 O      0.055978    6.788080   21.071674    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808147    8.721744   19.983445    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096297    4.475958   19.984706    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164885    6.469520   20.837324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:08  -3.70   +inf  -265.827970    3             
iter:   2  06:51:12  -4.57  -3.16  -265.823411    3             
iter:   3  06:52:15  -5.17  -3.23  -265.819992    3             
iter:   4  06:53:18  -5.26  -3.42  -265.818397    3             
iter:   5  06:54:21  -5.19  -3.63  -265.817758    2             
iter:   6  06:55:24  -5.92  -3.75  -265.817497    2             
iter:   7  06:56:28  -5.61  -3.94  -265.817588    3             
iter:   8  06:57:31  -6.72  -4.11  -265.817540    2             
iter:   9  06:58:34  -5.94  -4.13  -265.817436    2             
iter:  10  06:59:38  -7.23  -4.42  -265.817415    2             
iter:  11  07:00:41  -7.03  -4.56  -265.817381    2             
iter:  12  07:01:44  -7.19  -4.61  -265.817391    2             
iter:  13  07:02:48  -8.17  -4.81  -265.817387    2             

Converged after 13 iterations.

Dipole moment: (27.334544, 27.143973, -0.978636) |e|*Ang

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

Kinetic:       -611.884065
Potential:     +459.259485
External:        +0.000000
XC:            -123.824623
Entropy (-ST):   -0.549976
Local:          +10.906804
--------------------------
Free energy:   -266.092375
Extrapolated:  -265.817387

Fermi level: -3.13078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40807    0.23530
  0   295     -3.29619    0.20986
  0   296     -3.26480    0.19813
  0   297     -3.14785    0.13564

  1   294     -3.50461    0.24419
  1   295     -3.41383    0.23607
  1   296     -3.35721    0.22647
  1   297     -3.22998    0.18237



Forces in eV/Ang:
  0 Cu    0.00668    0.00291    0.03738
  1 Cu    0.00396   -0.00540    0.04502
  2 Cu   -0.01857    0.00022    0.04350
  3 Cu   -0.00608   -0.00157    0.04914
  4 Cu    0.03402   -0.02302   -0.06366
  5 Cu    0.00944    0.00128   -0.01099
  6 Cu    0.01302    0.02228    0.00356
  7 Cu   -0.00236    0.00633   -0.00960
  8 Cu    0.00599    0.00466    0.00431
  9 Cu    0.00129    0.00252   -0.00136
 10 Cu    0.00248    0.00230    0.00054
 11 Cu    0.00468    0.00296   -0.00047
 12 Cu    0.00880    0.00860   -0.00705
 13 Cu    0.00901    0.00469    0.00041
 14 Cu    0.00799    0.00210    0.01303
 15 Cu    0.01333    0.02033    0.02561
 16 Cu   -0.00635    0.00468    0.04037
 17 Cu    0.00033    0.01915    0.02901
 18 Cu   -0.00010   -0.00005    0.04695
 19 Cu    0.00569    0.00778    0.04293
 20 Cu    0.00617   -0.01036   -0.01854
 21 Cu    0.01884    0.00153   -0.05406
 22 Cu    0.00372   -0.00430    0.00591
 23 Cu    0.00299    0.00039    0.00784
 24 Cu    0.00365    0.00442   -0.00280
 25 Cu    0.00417    0.00208   -0.00162
 26 Cu    0.00296    0.00313   -0.00089
 27 Cu    0.00388    0.00389   -0.00386
 28 Cu    0.00599    0.00457   -0.00510
 29 Cu    0.00712    0.00695   -0.00958
 30 Cu    0.01274   -0.00224    0.05554
 31 Cu    0.00297   -0.01644    0.02626
 32 Cu    0.02307    0.00413    0.01249
 33 Cu   -0.01187   -0.01454   -0.06288
 34 Cu    0.00259    0.00302    0.00163
 35 Cu    0.00389    0.00252    0.00073
 36 Cu    0.00474    0.00776    0.00789
 37 Cu    0.00485    0.00334   -0.00623
 38 Cu    0.00615    0.00103    0.05771
 39 Cu   -0.00555    0.00305    0.04931
 40 Cu    0.00398   -0.01472   -0.02222
 41 Cu    0.01417   -0.01030   -0.04471
 42 Cu    0.00139    0.02475   -0.05788
 43 Cu    0.00126    0.00109   -0.00048
 44 Cu    0.00194    0.00622   -0.00292
 45 Cu    0.00344    0.00574   -0.00607
 46 Cu    0.00066    0.01678   -0.01263
 47 Cu    0.00638    0.01055   -0.00459
 48 H     0.03600   -0.05947    0.01136
 49 H     0.11360    0.00098    0.17919
 50 H    -0.09636    0.00233    0.04641
 51 H    -0.01984   -0.01941   -0.00059
 52 H    -0.09959   -0.16095   -0.11304
 53 H     0.01389    0.02487    0.00310
 54 H    -0.00752    0.00988   -0.03045
 55 H    -0.04555   -0.08052    0.00213
 56 H    -0.03349   -0.00079    0.04316
 57 H     0.00870   -0.02976   -0.00131
 58 H     0.00314   -0.00328    0.00236
 59 H     0.01554    0.00273    0.00624
 60 H    -0.00827   -0.03541   -0.02925
 61 H     0.00064   -0.00213   -0.00044
 62 H     0.00489    0.00690    0.06792
 63 H    -0.00300   -0.00641   -0.00275
 64 H    -0.01974    0.01224   -0.00677
 65 O    -0.16777    0.06375   -0.24219
 66 O     0.07648   -0.03493    0.01587
 67 O    -0.00809   -0.02835   -0.08063
 68 O     0.15759    0.09697    0.01038
 69 O    -0.03772    0.03236    0.01216
 70 O    -0.01057   -0.02079    0.00020
 71 O    -0.01815   -0.04833    0.05126
 72 O     0.00779   -0.04705   -0.00047

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      |  
 |    |                  |  
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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     1.186491    1.485713   14.203108    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462312    3.703410   14.180914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744295    1.487067   14.200829    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028180    3.710570   14.201622    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350668    4.445718   16.285821    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054077    2.215094   16.294665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754776    4.444202   16.324518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485607    2.236989   16.327448    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747281    5.922690   14.200912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031307    8.154705   14.191665    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312224    5.927682   14.199697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598270    8.156842   14.191029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617067    6.674561   16.287194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327288    8.899490   16.289322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047500    6.678961   16.285719    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313549    1.481756   14.193465    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613562    3.707156   14.203799    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214983    4.446075   16.316321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614663    2.217847   16.282148    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180066    5.925242   14.201800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461220    8.148274   14.189992    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753355    8.899284   16.269926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470600    6.683420   16.295885    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187264    8.903741   16.272001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309773    1.223003   20.046620    ( 0.0000,  0.0000,  0.0000)
  49 H      7.087263    2.083155   19.101796    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863422    2.074818   20.856317    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884482    4.300131   20.023576    ( 0.0000,  0.0000,  0.0000)
  52 H      3.295520    4.112948   17.792987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630211    3.576021   20.084085    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979108    4.679925   19.024139    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505099    1.274844   20.730499    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228534    3.424415   20.195472    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440954    5.909615   20.780153    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744666    6.674784   20.968626    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785530    8.701353   20.032496    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991591    8.840381   19.018157    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607828    7.827509   20.449836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972175    8.473515   18.973284    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705717    5.657892   20.446979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616787    7.249660   20.552116    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482655    2.109199   19.991387    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849935    4.264830   19.744842    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100084    8.688203   19.925837    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894106    2.151653   21.041182    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050822    6.787617   21.071995    ( 0.0000,  0.0000,  0.0000)
  70 O      3.807596    8.718770   19.981375    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095748    4.473305   19.986868    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162493    6.462061   20.837419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:28  -3.35   +inf  -265.885786    4             
iter:   2  07:05:31  -3.76  -2.78  -265.861264    3             
iter:   3  07:06:35  -4.48  -2.89  -265.830128    3             
iter:   4  07:07:38  -4.77  -3.22  -265.824873    3             
iter:   5  07:08:41  -4.68  -3.43  -265.822754    3             
iter:   6  07:09:44  -5.22  -3.46  -265.821737    3             
iter:   7  07:10:48  -5.11  -3.68  -265.821697    3             
iter:   8  07:11:51  -6.08  -3.89  -265.821668    1             
iter:   9  07:12:54  -5.83  -3.86  -265.821308    3             
iter:  10  07:13:58  -7.05  -4.21  -265.821240    2             
iter:  11  07:15:01  -6.27  -4.30  -265.821157    3             
iter:  12  07:16:04  -7.45  -4.37  -265.821170    2             

Converged after 12 iterations.

Dipole moment: (27.542056, 27.214943, -0.973055) |e|*Ang

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

Kinetic:       -611.441156
Potential:     +458.928089
External:        +0.000000
XC:            -123.940010
Entropy (-ST):   -0.550002
Local:          +10.906909
--------------------------
Free energy:   -266.096171
Extrapolated:  -265.821170

Fermi level: -3.12573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40221    0.23519
  0   295     -3.29140    0.20995
  0   296     -3.26112    0.19869
  0   297     -3.14265    0.13554

  1   294     -3.50114    0.24428
  1   295     -3.40676    0.23581
  1   296     -3.35230    0.22650
  1   297     -3.22423    0.18202



Forces in eV/Ang:
  0 Cu    0.00690    0.00249    0.03878
  1 Cu    0.00393   -0.00582    0.04608
  2 Cu   -0.01839   -0.00056    0.04451
  3 Cu   -0.00612   -0.00207    0.04979
  4 Cu    0.03482   -0.02168   -0.05799
  5 Cu    0.00880    0.00275   -0.01135
  6 Cu    0.01365    0.02389    0.00582
  7 Cu   -0.00145    0.00692   -0.00935
  8 Cu    0.00778    0.00664    0.00455
  9 Cu    0.00121    0.00097   -0.00069
 10 Cu    0.00042    0.00519    0.00219
 11 Cu    0.00273    0.00033   -0.00014
 12 Cu    0.00726    0.00485   -0.00438
 13 Cu    0.01223    0.00366   -0.00029
 14 Cu    0.01416    0.00683    0.01412
 15 Cu    0.01024    0.01761    0.03001
 16 Cu   -0.00581    0.00630    0.04118
 17 Cu   -0.00011    0.01854    0.03049
 18 Cu   -0.00003    0.00123    0.04776
 19 Cu    0.00649    0.00759    0.04328
 20 Cu    0.00766   -0.01026   -0.01850
 21 Cu    0.01757    0.00291   -0.05071
 22 Cu    0.00441   -0.00353    0.00640
 23 Cu    0.00146   -0.00234    0.00854
 24 Cu    0.00485    0.00680   -0.00635
 25 Cu    0.00414    0.00276   -0.00515
 26 Cu    0.00364    0.00449   -0.00432
 27 Cu    0.00337    0.00705   -0.00373
 28 Cu    0.00753    0.00962   -0.00443
 29 Cu    0.00546    0.00567   -0.00707
 30 Cu    0.01229   -0.00354    0.05647
 31 Cu    0.00304   -0.01601    0.02753
 32 Cu    0.02447    0.00488    0.01755
 33 Cu   -0.01188   -0.01417   -0.05913
 34 Cu    0.00162    0.00349    0.00183
 35 Cu    0.00396    0.00100   -0.00097
 36 Cu   -0.00332    0.00824    0.00569
 37 Cu    0.00447    0.00199   -0.01409
 38 Cu    0.00552    0.00250    0.05859
 39 Cu   -0.00600    0.00244    0.04979
 40 Cu    0.00311   -0.01512   -0.02133
 41 Cu    0.01482   -0.01361   -0.04095
 42 Cu    0.00337    0.02638   -0.05551
 43 Cu    0.00086    0.00107   -0.00231
 44 Cu    0.00107    0.00808   -0.00629
 45 Cu    0.00255    0.01002   -0.00739
 46 Cu    0.00020    0.01439   -0.01111
 47 Cu    0.00419    0.01710   -0.00746
 48 H    -0.11545    0.16535   -0.02408
 49 H    -0.23812   -0.02604   -0.61154
 50 H     0.28173   -0.01955   -0.02508
 51 H     0.11299   -0.02434   -0.04145
 52 H    -0.09735   -0.18041   -0.14851
 53 H    -0.04822   -0.07130    0.00853
 54 H     0.00743   -0.02633    0.11765
 55 H     0.09549    0.22701    0.11942
 56 H     0.00456   -0.03213    0.07779
 57 H    -0.03369    0.05947    0.03185
 58 H    -0.04870   -0.00752   -0.00417
 59 H    -0.00856    0.00337    0.00648
 60 H    -0.01414   -0.04411    0.01212
 61 H    -0.00627   -0.00232   -0.00633
 62 H    -0.03042   -0.04798   -0.17983
 63 H    -0.02070   -0.04251   -0.01842
 64 H     0.02758   -0.06174    0.01931
 65 O     0.42284   -0.18307    0.65346
 66 O    -0.11367    0.01938    0.03895
 67 O     0.01640    0.05856    0.20321
 68 O    -0.43622   -0.23010   -0.01481
 69 O     0.07416   -0.06192   -0.02032
 70 O     0.03587    0.00348   -0.03411
 71 O     0.03286    0.10420   -0.11828
 72 O    -0.03111    0.06550   -0.01466

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 |  
 |    |    Hu    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     1.186564    1.485791   14.203160    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462311    3.703436   14.180958    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744284    1.487120   14.200852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028176    3.710578   14.201630    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350610    4.445772   16.285805    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054133    2.215171   16.294715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754723    4.444223   16.324956    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485665    2.237215   16.327811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747276    5.922640   14.201046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031346    8.154770   14.191607    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312249    5.927716   14.199648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598300    8.156898   14.190985    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617056    6.674650   16.287171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327335    8.899603   16.289288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047486    6.678990   16.285671    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313532    1.481802   14.193508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613524    3.707155   14.203744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214673    4.446179   16.316146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614667    2.217871   16.282003    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180060    5.925275   14.201748    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461225    8.148371   14.189923    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753351    8.899392   16.269857    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470545    6.683529   16.295773    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187286    8.903934   16.271929    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308447    1.224894   20.046365    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084663    2.082881   19.094810    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866523    2.074763   20.855802    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885577    4.299839   20.022782    ( 0.0000,  0.0000,  0.0000)
  52 H      3.296775    4.110583   17.793051    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629701    3.575183   20.084162    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979154    4.679628   19.025451    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506085    1.277554   20.731643    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228547    3.423928   20.195708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440563    5.910276   20.780522    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744134    6.674671   20.968586    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785459    8.701385   20.032570    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991444    8.839853   19.018291    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607807    7.827570   20.449718    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971850    8.473013   18.971242    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705534    5.657518   20.446612    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617073    7.248998   20.552297    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487408    2.107138   19.998779    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848443    4.265007   19.744671    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100286    8.688890   19.928128    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889036    2.149321   21.040563    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051665    6.786874   21.071781    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808028    8.718844   19.980992    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096186    4.474452   19.985493    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162059    6.462745   20.837282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:54  -4.11   +inf  -265.840235    3             
iter:   2  07:21:57  -4.78  -3.25  -265.836069    3             
iter:   3  07:23:00  -5.42  -3.32  -265.832755    3             
iter:   4  07:24:03  -4.83  -3.60  -265.831172    3             
iter:   5  07:25:06  -5.32  -3.67  -265.830137    3             
iter:   6  07:26:10  -5.45  -3.92  -265.830001    2             
iter:   7  07:27:13  -5.99  -4.13  -265.829947    2             
iter:   8  07:28:16  -6.29  -4.22  -265.829807    2             
iter:   9  07:29:20  -6.40  -4.36  -265.829800    2             
iter:  10  07:30:23  -7.77  -4.51  -265.829788    2             

Converged after 10 iterations.

Dipole moment: (27.504801, 27.209781, -0.975576) |e|*Ang

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

Kinetic:       -611.926474
Potential:     +459.278116
External:        +0.000000
XC:            -123.795805
Entropy (-ST):   -0.549965
Local:          +10.889358
--------------------------
Free energy:   -266.104771
Extrapolated:  -265.829788

Fermi level: -3.12822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40461    0.23517
  0   295     -3.29387    0.20994
  0   296     -3.26366    0.19871
  0   297     -3.14527    0.13563

  1   294     -3.50349    0.24427
  1   295     -3.40921    0.23580
  1   296     -3.35462    0.22646
  1   297     -3.22668    0.18200



Forces in eV/Ang:
  0 Cu    0.00685    0.00263    0.03751
  1 Cu    0.00391   -0.00580    0.04500
  2 Cu   -0.01844   -0.00047    0.04309
  3 Cu   -0.00614   -0.00206    0.04877
  4 Cu    0.03463   -0.02169   -0.05717
  5 Cu    0.00875    0.00349   -0.01120
  6 Cu    0.01356    0.02361    0.00551
  7 Cu   -0.00132    0.00748   -0.00928
  8 Cu    0.00769    0.00664    0.00346
  9 Cu    0.00176    0.00203    0.00007
 10 Cu    0.00094    0.00526    0.00218
 11 Cu    0.00268    0.00096   -0.00092
 12 Cu    0.00442    0.00968   -0.00447
 13 Cu    0.00796    0.00725    0.00409
 14 Cu    0.01324    0.00319    0.00653
 15 Cu    0.01517    0.02565    0.03310
 16 Cu   -0.00598    0.00622    0.04003
 17 Cu   -0.00007    0.01863    0.02917
 18 Cu   -0.00002    0.00111    0.04674
 19 Cu    0.00638    0.00756    0.04203
 20 Cu    0.00768   -0.00989   -0.01912
 21 Cu    0.01736    0.00242   -0.05046
 22 Cu    0.00448   -0.00397    0.00589
 23 Cu    0.00138   -0.00249    0.01150
 24 Cu    0.00437    0.00654   -0.00433
 25 Cu    0.00353    0.00250   -0.00348
 26 Cu    0.00382    0.00479   -0.00374
 27 Cu    0.00467    0.00573   -0.00463
 28 Cu    0.00574    0.00559   -0.00418
 29 Cu    0.00235    0.00389   -0.01004
 30 Cu    0.01240   -0.00341    0.05498
 31 Cu    0.00309   -0.01621    0.02635
 32 Cu    0.02449    0.00541    0.01732
 33 Cu   -0.01156   -0.01435   -0.05895
 34 Cu    0.00159    0.00378    0.00032
 35 Cu    0.00372    0.00120   -0.00240
 36 Cu    0.00206    0.01048    0.00186
 37 Cu    0.00398    0.00375    0.00179
 38 Cu    0.00568    0.00233    0.05734
 39 Cu   -0.00592    0.00245    0.04841
 40 Cu    0.00312   -0.01471   -0.02203
 41 Cu    0.01489   -0.01337   -0.04127
 42 Cu    0.00362    0.02572   -0.05535
 43 Cu    0.00186    0.00097   -0.00013
 44 Cu    0.00153    0.00763   -0.00475
 45 Cu    0.00196    0.00457   -0.01048
 46 Cu    0.00200    0.01406   -0.01238
 47 Cu    0.00718    0.01151   -0.00140
 48 H    -0.00122   -0.01136    0.00412
 49 H     0.05336   -0.00296    0.04895
 50 H    -0.02754    0.00289    0.03481
 51 H     0.01833   -0.02126   -0.01022
 52 H    -0.09547   -0.17660   -0.14366
 53 H    -0.00529    0.00349    0.00282
 54 H    -0.00581   -0.00197    0.00152
 55 H    -0.00912   -0.00797    0.03923
 56 H    -0.01380   -0.00239    0.06277
 57 H    -0.00455    0.00213    0.01019
 58 H    -0.00879   -0.00326    0.00014
 59 H     0.01018    0.00289    0.00546
 60 H    -0.00927   -0.03631   -0.01034
 61 H    -0.00132   -0.00157   -0.00200
 62 H    -0.00289   -0.00191    0.01362
 63 H    -0.00736   -0.01330   -0.00460
 64 H    -0.00639   -0.00836    0.00030
 65 O    -0.05391    0.00886   -0.09721
 66 O     0.02024   -0.02511    0.00285
 67 O    -0.00268   -0.01596   -0.02000
 68 O     0.03652    0.02440   -0.00865
 69 O    -0.00855   -0.00609    0.00469
 70 O    -0.00092   -0.03376   -0.01581
 71 O    -0.01013   -0.00896    0.01547
 72 O    -0.00196   -0.01636   -0.00516

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 |  
 |    |    Hu    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     1.186582    1.485810   14.203170    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462312    3.703446   14.180971    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744282    1.487134   14.200857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028174    3.710581   14.201630    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350587    4.445799   16.285801    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054135    2.215201   16.294740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754707    4.444217   16.325045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485693    2.237294   16.327910    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747275    5.922627   14.201088    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031354    8.154785   14.191598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312254    5.927724   14.199640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598308    8.156913   14.190976    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617056    6.674669   16.287163    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327342    8.899619   16.289280    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047474    6.678992   16.285651    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313528    1.481814   14.193515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613513    3.707155   14.203726    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214611    4.446211   16.316091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614666    2.217883   16.282011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180061    5.925284   14.201740    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461227    8.148394   14.189911    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753348    8.899404   16.269831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470536    6.683555   16.295742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187300    8.903966   16.271928    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308438    1.224867   20.046381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084839    2.082878   19.094931    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866424    2.074813   20.855842    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885583    4.299775   20.022671    ( 0.0000,  0.0000,  0.0000)
  52 H      3.297102    4.110003   17.793087    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629696    3.575185   20.084165    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979128    4.679623   19.025449    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506035    1.277568   20.731702    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228498    3.423890   20.195723    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440548    5.910277   20.780552    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744115    6.674655   20.968588    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785494    8.701392   20.032585    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991421    8.839744   19.018259    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607816    7.827587   20.449700    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971846    8.473018   18.971277    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705523    5.657501   20.446555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617051    7.248979   20.552289    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487248    2.107166   19.998503    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848447    4.264924   19.744524    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100283    8.688851   19.928071    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889105    2.149458   21.040426    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051640    6.786848   21.071800    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808032    8.718757   19.980950    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096174    4.474417   19.985529    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162033    6.462696   20.837277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:12  -5.58   +inf  -265.831258    3             
iter:   2  07:35:15  -5.43  -3.69  -265.830745    2             
iter:   3  07:36:18  -6.28  -3.82  -265.830013    2             
iter:   4  07:37:21  -6.81  -4.57  -265.829968    2             
iter:   5  07:38:24  -7.45  -4.84  -265.829948    2             

Converged after 5 iterations.

Dipole moment: (27.507939, 27.212518, -0.976480) |e|*Ang

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

Kinetic:       -611.971494
Potential:     +459.304571
External:        +0.000000
XC:            -123.801364
Entropy (-ST):   -0.549953
Local:          +10.913317
--------------------------
Free energy:   -266.104924
Extrapolated:  -265.829948

Fermi level: -3.12908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40557    0.23519
  0   295     -3.29473    0.20994
  0   296     -3.26448    0.19869
  0   297     -3.14612    0.13562

  1   294     -3.50441    0.24427
  1   295     -3.41013    0.23581
  1   296     -3.35548    0.22646
  1   297     -3.22747    0.18197



Forces in eV/Ang:
  0 Cu    0.00681    0.00298    0.03709
  1 Cu    0.00379   -0.00571    0.04453
  2 Cu   -0.01829   -0.00006    0.04276
  3 Cu   -0.00601   -0.00193    0.04831
  4 Cu    0.03442   -0.02133   -0.05808
  5 Cu    0.00933    0.00352   -0.01212
  6 Cu    0.01300    0.02392    0.00459
  7 Cu   -0.00209    0.00751   -0.01034
  8 Cu    0.00766    0.00647    0.00429
  9 Cu    0.00169    0.00312   -0.00141
 10 Cu    0.00101    0.00483    0.00096
 11 Cu    0.00288    0.00187   -0.00095
 12 Cu    0.00607    0.00862   -0.00499
 13 Cu    0.00931    0.00635    0.00318
 14 Cu    0.01619    0.00134    0.00593
 15 Cu    0.01393    0.02391    0.03690
 16 Cu   -0.00614    0.00568    0.03959
 17 Cu   -0.00000    0.01854    0.02879
 18 Cu   -0.00007    0.00069    0.04659
 19 Cu    0.00610    0.00751    0.04175
 20 Cu    0.00716   -0.01030   -0.01964
 21 Cu    0.01666    0.00235   -0.05060
 22 Cu    0.00461   -0.00395    0.00550
 23 Cu    0.00136   -0.00198    0.01007
 24 Cu    0.00366    0.00551   -0.00460
 25 Cu    0.00303    0.00241   -0.00358
 26 Cu    0.00401    0.00424   -0.00256
 27 Cu    0.00363    0.00580   -0.00204
 28 Cu    0.00653    0.00646   -0.00479
 29 Cu    0.00463    0.00552   -0.00655
 30 Cu    0.01228   -0.00295    0.05459
 31 Cu    0.00308   -0.01616    0.02559
 32 Cu    0.02466    0.00548    0.01641
 33 Cu   -0.01081   -0.01400   -0.05995
 34 Cu    0.00150    0.00385    0.00235
 35 Cu    0.00359    0.00204   -0.00073
 36 Cu   -0.00213    0.00915    0.00472
 37 Cu    0.00387    0.00324   -0.00991
 38 Cu    0.00589    0.00186    0.05689
 39 Cu   -0.00571    0.00241    0.04819
 40 Cu    0.00381   -0.01504   -0.02223
 41 Cu    0.01476   -0.01359   -0.04125
 42 Cu    0.00419    0.02559   -0.05540
 43 Cu    0.00237    0.00106   -0.00053
 44 Cu    0.00200    0.00626   -0.00503
 45 Cu    0.00330    0.00566   -0.00561
 46 Cu    0.00071    0.01606   -0.01193
 47 Cu    0.00490    0.01300   -0.00498
 48 H    -0.00218   -0.00634    0.00534
 49 H     0.04621   -0.00104    0.03454
 50 H    -0.02214    0.00215    0.03553
 51 H     0.01548   -0.02098   -0.01069
 52 H    -0.09564   -0.17708   -0.14271
 53 H    -0.00461   -0.00083    0.00416
 54 H    -0.00427   -0.00086    0.00146
 55 H    -0.00993   -0.00667    0.03977
 56 H    -0.01537   -0.00565    0.06329
 57 H    -0.00366    0.00096    0.00956
 58 H    -0.00775   -0.00365    0.00074
 59 H     0.00741    0.00247    0.00601
 60 H    -0.00871   -0.03614   -0.01215
 61 H     0.00160    0.00046   -0.00305
 62 H    -0.00236   -0.00345    0.00919
 63 H    -0.00774   -0.01103   -0.00447
 64 H    -0.00680   -0.00867   -0.00019
 65 O    -0.04383    0.00768   -0.09301
 66 O     0.01117   -0.02749    0.00295
 67 O    -0.00448   -0.01050   -0.01329
 68 O     0.02860    0.02144   -0.00301
 69 O    -0.00857   -0.00684    0.00432
 70 O     0.00030   -0.03030   -0.01183
 71 O    -0.00392   -0.00605    0.01414
 72 O    -0.00446   -0.01572   -0.00829

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  
 |    |                  |  
 |    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     1.186618    1.485848   14.203193    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462314    3.703468   14.180994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744280    1.487160   14.200865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028172    3.710592   14.201629    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350546    4.445851   16.285792    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054143    2.215258   16.294787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754684    4.444201   16.325220    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485745    2.237447   16.328120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747272    5.922602   14.201167    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031368    8.154813   14.191580    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312262    5.927740   14.199625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598325    8.156941   14.190961    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617055    6.674707   16.287155    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327358    8.899655   16.289262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047456    6.679001   16.285621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313519    1.481839   14.193534    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613492    3.707158   14.203696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214472    4.446272   16.315990    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614665    2.217903   16.281991    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180065    5.925300   14.201725    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461234    8.148435   14.189884    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753347    8.899430   16.269795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470513    6.683614   16.295681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187320    8.904036   16.271915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308419    1.224829   20.046417    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085167    2.082877   19.095130    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866242    2.074911   20.855924    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885586    4.299647   20.022446    ( 0.0000,  0.0000,  0.0000)
  52 H      3.297755    4.108839   17.793161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629687    3.575177   20.084174    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979080    4.679617   19.025445    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505934    1.277599   20.731821    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228396    3.423805   20.195754    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440522    5.910275   20.780611    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744080    6.674621   20.968594    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785556    8.701405   20.032618    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991377    8.839524   19.018190    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607843    7.827628   20.449662    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971841    8.473022   18.971333    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705499    5.657475   20.446441    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617006    7.248941   20.552274    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486957    2.107217   19.997965    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848428    4.264750   19.744232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100271    8.688790   19.927978    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889218    2.149723   21.040167    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051589    6.786795   21.071835    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808043    8.718593   19.980878    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096169    4.474358   19.985596    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161973    6.462599   20.837257    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:09  -5.52   +inf  -265.832256    2             
iter:   2  07:42:12  -5.18  -3.58  -265.831575    2             
iter:   3  07:43:15  -6.10  -3.66  -265.830227    2             
iter:   4  07:44:18  -7.08  -4.78  -265.830209    2             
iter:   5  07:45:22  -7.88  -4.96  -265.830202    2             

Converged after 5 iterations.

Dipole moment: (27.509792, 27.213884, -0.974962) |e|*Ang

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

Kinetic:       -611.877833
Potential:     +459.226564
External:        +0.000000
XC:            -123.819362
Entropy (-ST):   -0.549963
Local:          +10.915411
--------------------------
Free energy:   -266.105183
Extrapolated:  -265.830202

Fermi level: -3.12797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40438    0.23518
  0   295     -3.29363    0.20995
  0   296     -3.26343    0.19872
  0   297     -3.14501    0.13563

  1   294     -3.50335    0.24428
  1   295     -3.40893    0.23580
  1   296     -3.35436    0.22646
  1   297     -3.22633    0.18195



Forces in eV/Ang:
  0 Cu    0.00680    0.00245    0.03689
  1 Cu    0.00375   -0.00551    0.04439
  2 Cu   -0.01821   -0.00061    0.04267
  3 Cu   -0.00595   -0.00177    0.04810
  4 Cu    0.03443   -0.02111   -0.05781
  5 Cu    0.00910    0.00344   -0.01183
  6 Cu    0.01319    0.02406    0.00494
  7 Cu   -0.00181    0.00737   -0.00997
  8 Cu    0.00772    0.00653    0.00372
  9 Cu    0.00147    0.00274   -0.00102
 10 Cu    0.00077    0.00487    0.00129
 11 Cu    0.00273    0.00171   -0.00166
 12 Cu    0.00617    0.00932   -0.00650
 13 Cu    0.00867    0.00612    0.00144
 14 Cu    0.01457    0.00314    0.00279
 15 Cu    0.01382    0.02419    0.03341
 16 Cu   -0.00619    0.00627    0.03949
 17 Cu   -0.00003    0.01832    0.02868
 18 Cu   -0.00006    0.00124    0.04633
 19 Cu    0.00607    0.00728    0.04160
 20 Cu    0.00727   -0.01047   -0.01972
 21 Cu    0.01674    0.00263   -0.05089
 22 Cu    0.00454   -0.00379    0.00540
 23 Cu    0.00133   -0.00198    0.01010
 24 Cu    0.00397    0.00566   -0.00458
 25 Cu    0.00319    0.00265   -0.00374
 26 Cu    0.00379    0.00432   -0.00321
 27 Cu    0.00438    0.00608   -0.00413
 28 Cu    0.00646    0.00566   -0.00619
 29 Cu    0.00381    0.00549   -0.00887
 30 Cu    0.01221   -0.00349    0.05457
 31 Cu    0.00307   -0.01595    0.02556
 32 Cu    0.02463    0.00545    0.01705
 33 Cu   -0.01103   -0.01387   -0.05955
 34 Cu    0.00159    0.00356    0.00085
 35 Cu    0.00391    0.00187   -0.00176
 36 Cu   -0.00021    0.00987    0.00215
 37 Cu    0.00445    0.00310   -0.00938
 38 Cu    0.00593    0.00241    0.05674
 39 Cu   -0.00566    0.00219    0.04796
 40 Cu    0.00363   -0.01522   -0.02245
 41 Cu    0.01487   -0.01401   -0.04157
 42 Cu    0.00419    0.02582   -0.05583
 43 Cu    0.00221    0.00095   -0.00031
 44 Cu    0.00177    0.00661   -0.00500
 45 Cu    0.00255    0.00472   -0.00906
 46 Cu    0.00076    0.01548   -0.01321
 47 Cu    0.00560    0.01210   -0.00578
 48 H    -0.00745    0.00048    0.00303
 49 H     0.02962   -0.00207   -0.00306
 50 H    -0.00920    0.00198    0.03198
 51 H     0.01552   -0.02061   -0.01170
 52 H    -0.09480   -0.17836   -0.14189
 53 H    -0.00596   -0.00151    0.00377
 54 H    -0.00432   -0.00179    0.00509
 55 H    -0.00631   -0.00018    0.04126
 56 H    -0.01395   -0.00516    0.06197
 57 H    -0.00372   -0.00042    0.00927
 58 H    -0.00789   -0.00423    0.00055
 59 H     0.00676    0.00187    0.00543
 60 H    -0.00850   -0.03672   -0.01346
 61 H     0.00122    0.00015   -0.00351
 62 H    -0.00354   -0.00515    0.00193
 63 H    -0.00797   -0.01230   -0.00540
 64 H    -0.00610   -0.01019   -0.00010
 65 O    -0.02555    0.00211   -0.05704
 66 O     0.01261   -0.02713    0.00596
 67 O    -0.00481   -0.00894   -0.00699
 68 O     0.01722    0.01697   -0.00154
 69 O    -0.00957   -0.00528    0.00487
 70 O     0.00046   -0.03076   -0.01039
 71 O    -0.00629   -0.00545    0.01132
 72 O    -0.00431   -0.01501   -0.00797

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 |  
 |    |    Hu    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     1.186673    1.485906   14.203226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462317    3.703503   14.181026    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744275    1.487198   14.200876    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028169    3.710608   14.201625    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350487    4.445929   16.285771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054154    2.215341   16.294851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754648    4.444179   16.325472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485823    2.237676   16.328432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747268    5.922566   14.201285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031390    8.154854   14.191552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312273    5.927763   14.199600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598350    8.156984   14.190938    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617053    6.674765   16.287140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327382    8.899709   16.289230    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047430    6.679017   16.285574    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313506    1.481876   14.193562    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613461    3.707163   14.203649    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.214263    4.446364   16.315833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614664    2.217933   16.281945    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180071    5.925325   14.201701    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461244    8.148498   14.189844    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753344    8.899469   16.269735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470478    6.683704   16.295584    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187351    8.904140   16.271886    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308369    1.224802   20.046465    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085595    2.082876   19.095277    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866020    2.075058   20.856038    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885586    4.299456   20.022103    ( 0.0000,  0.0000,  0.0000)
  52 H      3.298742    4.107075   17.793276    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629669    3.575155   20.084190    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979010    4.679605   19.025453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505791    1.277671   20.732008    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228243    3.423672   20.195798    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440484    5.910265   20.780698    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744027    6.674568   20.968604    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785644    8.701421   20.032667    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991312    8.839190   19.018078    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607887    7.827693   20.449601    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971829    8.473021   18.971387    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705462    5.657435   20.446267    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616939    7.248876   20.552249    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486598    2.107274   19.997282    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848391    4.264485   19.743801    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100249    8.688712   19.927869    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889337    2.150103   21.039792    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051509    6.786719   21.071890    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808063    8.718349   19.980780    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096163    4.474274   19.985686    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161880    6.462456   20.837222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:06  -5.21   +inf  -265.834605    3             
iter:   2  07:49:09  -4.87  -3.42  -265.833263    3             
iter:   3  07:50:12  -5.76  -3.53  -265.830573    2             
iter:   4  07:51:16  -6.74  -4.46  -265.830532    2             
iter:   5  07:52:19  -7.36  -4.76  -265.830509    2             
iter:   6  07:53:22  -7.63  -4.68  -265.830494    2             

Converged after 6 iterations.

Dipole moment: (27.514243, 27.217772, -0.974090) |e|*Ang

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

Kinetic:       -611.827372
Potential:     +459.190457
External:        +0.000000
XC:            -123.833672
Entropy (-ST):   -0.549987
Local:          +10.915088
--------------------------
Free energy:   -266.105487
Extrapolated:  -265.830494

Fermi level: -3.12721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40370    0.23519
  0   295     -3.29290    0.20995
  0   296     -3.26270    0.19873
  0   297     -3.14432    0.13566

  1   294     -3.50263    0.24428
  1   295     -3.40815    0.23580
  1   296     -3.35360    0.22646
  1   297     -3.22551    0.18192



Forces in eV/Ang:
  0 Cu    0.00679    0.00420    0.03682
  1 Cu    0.00372   -0.00618    0.04430
  2 Cu   -0.01824    0.00110    0.04236
  3 Cu   -0.00597   -0.00242    0.04802
  4 Cu    0.03435   -0.02212   -0.05748
  5 Cu    0.00943    0.00443   -0.01220
  6 Cu    0.01280    0.02291    0.00442
  7 Cu   -0.00212    0.00830   -0.01034
  8 Cu    0.00844    0.00655    0.00388
  9 Cu    0.00235    0.00269    0.00012
 10 Cu    0.00074    0.00492    0.00154
 11 Cu    0.00198    0.00164   -0.00073
 12 Cu    0.00527    0.01002   -0.00622
 13 Cu    0.00782    0.00643    0.00075
 14 Cu    0.01497    0.00492    0.00111
 15 Cu    0.01425    0.02424    0.03287
 16 Cu   -0.00622    0.00457    0.03932
 17 Cu   -0.00003    0.01897    0.02843
 18 Cu   -0.00005   -0.00045    0.04636
 19 Cu    0.00607    0.00791    0.04150
 20 Cu    0.00699   -0.00935   -0.01949
 21 Cu    0.01622    0.00178   -0.04981
 22 Cu    0.00458   -0.00461    0.00565
 23 Cu    0.00130   -0.00190    0.01154
 24 Cu    0.00306    0.00549   -0.00348
 25 Cu    0.00234    0.00265   -0.00225
 26 Cu    0.00379    0.00429   -0.00221
 27 Cu    0.00423    0.00569   -0.00294
 28 Cu    0.00543    0.00474   -0.00634
 29 Cu    0.00301    0.00517   -0.00760
 30 Cu    0.01225   -0.00181    0.05412
 31 Cu    0.00311   -0.01667    0.02527
 32 Cu    0.02461    0.00639    0.01650
 33 Cu   -0.01057   -0.01493   -0.05977
 34 Cu    0.00081    0.00368    0.00109
 35 Cu    0.00372    0.00177   -0.00106
 36 Cu    0.00048    0.01063    0.00267
 37 Cu    0.00463    0.00369   -0.01099
 38 Cu    0.00594    0.00071    0.05647
 39 Cu   -0.00565    0.00282    0.04787
 40 Cu    0.00394   -0.01411   -0.02212
 41 Cu    0.01490   -0.01309   -0.04059
 42 Cu    0.00468    0.02489   -0.05482
 43 Cu    0.00303    0.00105    0.00106
 44 Cu    0.00254    0.00647   -0.00404
 45 Cu    0.00279    0.00416   -0.00833
 46 Cu    0.00161    0.01471   -0.01213
 47 Cu    0.00629    0.01139   -0.00598
 48 H    -0.01253    0.00781    0.00100
 49 H     0.01074   -0.00400   -0.04618
 50 H     0.00631    0.00079    0.02795
 51 H     0.01453   -0.01976   -0.01241
 52 H    -0.09415   -0.17948   -0.14061
 53 H    -0.00694   -0.00273    0.00368
 54 H    -0.00374   -0.00253    0.00927
 55 H    -0.00280    0.00666    0.04295
 56 H    -0.01308   -0.00429    0.06009
 57 H    -0.00329   -0.00208    0.00885
 58 H    -0.00800   -0.00473    0.00047
 59 H     0.00527    0.00124    0.00515
 60 H    -0.00838   -0.03685   -0.01426
 61 H     0.00087   -0.00049   -0.00334
 62 H    -0.00458   -0.00699   -0.00553
 63 H    -0.00867   -0.01343   -0.00630
 64 H    -0.00541   -0.01179    0.00019
 65 O     0.00526   -0.00729   -0.00460
 66 O     0.01102   -0.02677    0.00653
 67 O    -0.00394   -0.00541    0.00280
 68 O    -0.00652    0.00714    0.00370
 69 O    -0.00928   -0.00280    0.00506
 70 O     0.00203   -0.02802   -0.00789
 71 O    -0.00489   -0.00241    0.00609
 72 O    -0.00511   -0.01268   -0.00784

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  
 |    |                  |  
 |    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     1.186749    1.485983   14.203271    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462322    3.703548   14.181073    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744268    1.487250   14.200891    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028162    3.710630   14.201622    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350407    4.446036   16.285741    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054166    2.215452   16.294930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754601    4.444159   16.325795    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485927    2.237982   16.328844    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747261    5.922518   14.201447    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031415    8.154907   14.191518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312285    5.927796   14.199573    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598383    8.157040   14.190911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617051    6.674842   16.287121    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327412    8.899776   16.289182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047393    6.679040   16.285513    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313485    1.481924   14.193599    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613419    3.707170   14.203588    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.213987    4.446491   16.315622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614666    2.217975   16.281867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180083    5.925359   14.201675    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461259    8.148580   14.189793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753341    8.899517   16.269655    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470433    6.683822   16.295457    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187393    8.904276   16.271843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308271    1.224814   20.046517    ( 0.0000,  0.0000,  0.0000)
  49 H      7.086053    2.082867   19.095213    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865816    2.075248   20.856168    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885581    4.299205   20.021638    ( 0.0000,  0.0000,  0.0000)
  52 H      3.300064    4.104708   17.793434    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629639    3.575115   20.084211    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978920    4.679586   19.025487    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505621    1.277808   20.732269    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228044    3.423496   20.195849    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440434    5.910242   20.780811    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743957    6.674492   20.968617    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785751    8.701438   20.032730    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991226    8.838741   19.017920    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607947    7.827778   20.449518    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971808    8.473006   18.971410    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705409    5.657376   20.446029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616853    7.248781   20.552217    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486283    2.107302   19.996650    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848329    4.264129   19.743234    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100221    8.688630   19.927781    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889375    2.150561   21.039320    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051400    6.786629   21.071965    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808097    8.718035   19.980666    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096161    4.474178   19.985778    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161749    6.462274   20.837173    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:17  -5.49   +inf  -265.832615    3             
iter:   2  07:56:21  -5.29  -3.61  -265.831994    2             
iter:   3  07:57:24  -6.11  -3.74  -265.830953    2             
iter:   4  07:58:27  -6.60  -4.39  -265.830857    2             
iter:   5  07:59:31  -7.61  -4.80  -265.830857    2             

Converged after 5 iterations.

Dipole moment: (27.519700, 27.222328, -0.972817) |e|*Ang

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

Kinetic:       -611.733242
Potential:     +459.113129
External:        +0.000000
XC:            -123.851203
Entropy (-ST):   -0.549985
Local:          +10.915451
--------------------------
Free energy:   -266.105850
Extrapolated:  -265.830857

Fermi level: -3.12636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40275    0.23517
  0   295     -3.29205    0.20995
  0   296     -3.26191    0.19876
  0   297     -3.14346    0.13566

  1   294     -3.50183    0.24428
  1   295     -3.40721    0.23578
  1   296     -3.35270    0.22645
  1   297     -3.22454    0.18187



Forces in eV/Ang:
  0 Cu    0.00675    0.00405    0.03682
  1 Cu    0.00366   -0.00610    0.04431
  2 Cu   -0.01816    0.00095    0.04235
  3 Cu   -0.00590   -0.00235    0.04803
  4 Cu    0.03428   -0.02195   -0.05758
  5 Cu    0.00947    0.00437   -0.01247
  6 Cu    0.01272    0.02311    0.00414
  7 Cu   -0.00220    0.00819   -0.01060
  8 Cu    0.00808    0.00629    0.00253
  9 Cu    0.00199    0.00313   -0.00115
 10 Cu    0.00080    0.00451    0.00019
 11 Cu    0.00211    0.00202   -0.00180
 12 Cu    0.00538    0.00924   -0.00668
 13 Cu    0.00707    0.00722    0.00212
 14 Cu    0.01630    0.00432   -0.00247
 15 Cu    0.01477    0.02405    0.03279
 16 Cu   -0.00627    0.00476    0.03927
 17 Cu   -0.00004    0.01889    0.02832
 18 Cu   -0.00007   -0.00033    0.04622
 19 Cu    0.00602    0.00783    0.04129
 20 Cu    0.00702   -0.00949   -0.01966
 21 Cu    0.01615    0.00192   -0.04989
 22 Cu    0.00463   -0.00446    0.00568
 23 Cu    0.00117   -0.00132    0.00960
 24 Cu    0.00290    0.00497   -0.00466
 25 Cu    0.00256    0.00265   -0.00330
 26 Cu    0.00377    0.00386   -0.00327
 27 Cu    0.00428    0.00573   -0.00473
 28 Cu    0.00551    0.00470   -0.00662
 29 Cu    0.00346    0.00549   -0.00934
 30 Cu    0.01221   -0.00198    0.05404
 31 Cu    0.00311   -0.01658    0.02515
 32 Cu    0.02465    0.00638    0.01647
 33 Cu   -0.01048   -0.01470   -0.05988
 34 Cu    0.00092    0.00349   -0.00036
 35 Cu    0.00382    0.00229   -0.00206
 36 Cu   -0.00010    0.00972    0.00061
 37 Cu    0.00444    0.00393   -0.00972
 38 Cu    0.00601    0.00089    0.05634
 39 Cu   -0.00561    0.00276    0.04765
 40 Cu    0.00400   -0.01427   -0.02215
 41 Cu    0.01490   -0.01330   -0.04053
 42 Cu    0.00474    0.02504   -0.05497
 43 Cu    0.00291    0.00106    0.00012
 44 Cu    0.00246    0.00567   -0.00533
 45 Cu    0.00278    0.00409   -0.00926
 46 Cu    0.00101    0.01575   -0.01465
 47 Cu    0.00597    0.01097   -0.00633
 48 H    -0.01727    0.01349   -0.00175
 49 H    -0.00263   -0.00537   -0.07919
 50 H     0.01854    0.00074    0.02395
 51 H     0.01263   -0.01986   -0.01410
 52 H    -0.09218   -0.18304   -0.13805
 53 H    -0.00836   -0.00422    0.00338
 54 H    -0.00392   -0.00353    0.01285
 55 H     0.00024    0.01246    0.04405
 56 H    -0.01155   -0.00498    0.05801
 57 H    -0.00339   -0.00368    0.00898
 58 H    -0.00832   -0.00557    0.00049
 59 H     0.00398    0.00040    0.00479
 60 H    -0.00851   -0.03824   -0.01455
 61 H     0.00071   -0.00031   -0.00368
 62 H    -0.00556   -0.00810   -0.01040
 63 H    -0.00905   -0.01451   -0.00761
 64 H    -0.00515   -0.01328    0.00022
 65 O     0.02608   -0.01228    0.02646
 66 O     0.00621   -0.02875    0.00228
 67 O    -0.00470   -0.00664    0.00951
 68 O    -0.02161    0.00318    0.00775
 69 O    -0.01052   -0.00449    0.00743
 70 O     0.00131   -0.03049   -0.00595
 71 O    -0.00531   -0.00067    0.00273
 72 O    -0.00599   -0.01165   -0.00864

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 |  
 |    |    Hu    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      |  
 |    |                  |  
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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     1.186844    1.486077   14.203322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462330    3.703607   14.181128    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744260    1.487312   14.200904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028152    3.710659   14.201615    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350309    4.446169   16.285699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054177    2.215593   16.295027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754551    4.444138   16.326167    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486058    2.238359   16.329350    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747253    5.922463   14.201642    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031444    8.154970   14.191474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312299    5.927836   14.199539    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598424    8.157107   14.190876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617049    6.674937   16.287092    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327448    8.899856   16.289118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047348    6.679070   16.285432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313458    1.481984   14.193638    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613368    3.707181   14.203511    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.213648    4.446648   16.315356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614669    2.218029   16.281763    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180099    5.925400   14.201643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461281    8.148678   14.189728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753338    8.899575   16.269551    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470377    6.683972   16.295289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187445    8.904442   16.271782    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308108    1.224885   20.046564    ( 0.0000,  0.0000,  0.0000)
  49 H      7.086486    2.082844   19.094822    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865676    2.075477   20.856302    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885564    4.298895   20.021055    ( 0.0000,  0.0000,  0.0000)
  52 H      3.301688    4.101755   17.793626    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629592    3.575052   20.084236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978810    4.679555   19.025560    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505438    1.278029   20.732607    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227806    3.423276   20.195907    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440375    5.910200   20.780950    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743869    6.674393   20.968632    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785871    8.701454   20.032806    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991120    8.838177   19.017718    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608021    7.827883   20.449413    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971772    8.472975   18.971385    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705340    5.657297   20.445728    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616750    7.248650   20.552179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486092    2.107282   19.996185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848227    4.263679   19.742528    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100182    8.688539   19.927739    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889278    2.151076   21.038777    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051260    6.786519   21.072068    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808140    8.717643   19.980543    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096160    4.474076   19.985861    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161580    6.462058   20.837107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:01:23  -5.17   +inf  -265.835671    3             
iter:   2  08:02:26  -4.85  -3.41  -265.834243    2             
iter:   3  08:03:29  -5.72  -3.52  -265.831393    2             
iter:   4  08:04:33  -6.68  -4.43  -265.831343    2             
iter:   5  08:05:36  -7.60  -4.73  -265.831328    2             

Converged after 5 iterations.

Dipole moment: (27.528613, 27.228310, -0.971794) |e|*Ang

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

Kinetic:       -611.789003
Potential:     +459.169233
External:        +0.000000
XC:            -123.848718
Entropy (-ST):   -0.549988
Local:          +10.912152
--------------------------
Free energy:   -266.106322
Extrapolated:  -265.831328

Fermi level: -3.12543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40183    0.23517
  0   295     -3.29112    0.20996
  0   296     -3.26104    0.19878
  0   297     -3.14254    0.13566

  1   294     -3.50094    0.24428
  1   295     -3.40621    0.23577
  1   296     -3.35173    0.22644
  1   297     -3.22352    0.18182



Forces in eV/Ang:
  0 Cu    0.00673    0.00412    0.03703
  1 Cu    0.00363   -0.00609    0.04449
  2 Cu   -0.01813    0.00096    0.04250
  3 Cu   -0.00588   -0.00235    0.04822
  4 Cu    0.03413   -0.02185   -0.05707
  5 Cu    0.00952    0.00453   -0.01249
  6 Cu    0.01259    0.02303    0.00398
  7 Cu   -0.00224    0.00825   -0.01058
  8 Cu    0.00808    0.00617    0.00297
  9 Cu    0.00201    0.00306   -0.00055
 10 Cu    0.00069    0.00436    0.00063
 11 Cu    0.00202    0.00202   -0.00160
 12 Cu    0.00541    0.00907   -0.00519
 13 Cu    0.00682    0.00697    0.00328
 14 Cu    0.01653    0.00569   -0.00336
 15 Cu    0.01431    0.02342    0.03336
 16 Cu   -0.00632    0.00474    0.03955
 17 Cu   -0.00005    0.01889    0.02858
 18 Cu   -0.00005   -0.00033    0.04658
 19 Cu    0.00600    0.00780    0.04158
 20 Cu    0.00697   -0.00940   -0.01975
 21 Cu    0.01583    0.00196   -0.04950
 22 Cu    0.00468   -0.00444    0.00552
 23 Cu    0.00114   -0.00107    0.00941
 24 Cu    0.00270    0.00474   -0.00416
 25 Cu    0.00245    0.00278   -0.00289
 26 Cu    0.00370    0.00378   -0.00264
 27 Cu    0.00425    0.00596   -0.00275
 28 Cu    0.00525    0.00447   -0.00507
 29 Cu    0.00344    0.00581   -0.00729
 30 Cu    0.01219   -0.00199    0.05408
 31 Cu    0.00313   -0.01658    0.02528
 32 Cu    0.02466    0.00654    0.01680
 33 Cu   -0.01025   -0.01468   -0.05962
 34 Cu    0.00088    0.00340   -0.00003
 35 Cu    0.00374    0.00223   -0.00179
 36 Cu    0.00002    0.00958    0.00196
 37 Cu    0.00477    0.00407   -0.00901
 38 Cu    0.00605    0.00087    0.05655
 39 Cu   -0.00558    0.00273    0.04793
 40 Cu    0.00408   -0.01421   -0.02219
 41 Cu    0.01495   -0.01351   -0.04007
 42 Cu    0.00504    0.02496   -0.05465
 43 Cu    0.00296    0.00120    0.00040
 44 Cu    0.00250    0.00550   -0.00490
 45 Cu    0.00289    0.00422   -0.00712
 46 Cu    0.00093    0.01555   -0.01264
 47 Cu    0.00588    0.01090   -0.00468
 48 H    -0.01729    0.01355   -0.00197
 49 H    -0.00808   -0.00678   -0.09447
 50 H     0.02399    0.00035    0.02149
 51 H     0.01020   -0.01909   -0.01530
 52 H    -0.09067   -0.18574   -0.13561
 53 H    -0.00832   -0.00411    0.00334
 54 H    -0.00386   -0.00361    0.01444
 55 H     0.00089    0.01409    0.04362
 56 H    -0.01082   -0.00403    0.05503
 57 H    -0.00352   -0.00490    0.00896
 58 H    -0.00863   -0.00635    0.00044
 59 H     0.00263   -0.00062    0.00453
 60 H    -0.00871   -0.03924   -0.01378
 61 H     0.00020   -0.00092   -0.00317
 62 H    -0.00584   -0.00876   -0.01204
 63 H    -0.00970   -0.01550   -0.00881
 64 H    -0.00518   -0.01437    0.00012
 65 O     0.04679   -0.01769    0.06320
 66 O     0.00478   -0.02923    0.00019
 67 O    -0.00424   -0.00590    0.01545
 68 O    -0.03814   -0.00378    0.01406
 69 O    -0.01083   -0.00379    0.00834
 70 O     0.00231   -0.02875   -0.00477
 71 O    -0.00537    0.00137   -0.00147
 72 O    -0.00642   -0.01036   -0.00830

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  
 |    |                  |  
 |    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     1.186957    1.486188   14.203380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462340    3.703676   14.181193    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744250    1.487384   14.200918    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028140    3.710694   14.201604    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350195    4.446324   16.285651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054186    2.215760   16.295146    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754501    4.444122   16.326580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486214    2.238800   16.329946    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747243    5.922400   14.201868    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031474    8.155042   14.191422    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312314    5.927884   14.199499    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598471    8.157185   14.190835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617047    6.675050   16.287061    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327488    8.899948   16.289045    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047295    6.679108   16.285341    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313426    1.482054   14.193681    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613309    3.707195   14.203419    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.213252    4.446831   16.315044    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614675    2.218095   16.281637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180121    5.925449   14.201607    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461307    8.148791   14.189650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753336    8.899642   16.269434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470310    6.684151   16.295093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187508    8.904634   16.271713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307885    1.225010   20.046603    ( 0.0000,  0.0000,  0.0000)
  49 H      7.086877    2.082804   19.094067    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865619    2.075741   20.856430    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885529    4.298535   20.020358    ( 0.0000,  0.0000,  0.0000)
  52 H      3.303585    4.098247   17.793846    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629528    3.574969   20.084265    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978682    4.679514   19.025676    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505245    1.278333   20.733018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227535    3.423021   20.195964    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440305    5.910136   20.781113    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743763    6.674269   20.968651    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785999    8.701464   20.032893    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990995    8.837501   19.017477    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608105    7.828002   20.449290    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971723    8.472926   18.971310    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705251    5.657192   20.445363    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616632    7.248482   20.552134    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486098    2.107196   19.996021    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848084    4.263139   19.741688    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100136    8.688442   19.927762    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888991    2.151613   21.038197    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051090    6.786394   21.072201    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808198    8.717186   19.980415    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096160    4.473979   19.985918    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161373    6.461815   20.837025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:29  -5.34   +inf  -265.834109    2             
iter:   2  08:08:32  -5.16  -3.57  -265.833356    2             
iter:   3  08:09:35  -6.04  -3.66  -265.831979    2             
iter:   4  08:10:39  -6.64  -4.53  -265.831954    2             
iter:   5  08:11:42  -7.45  -4.75  -265.831950    2             

Converged after 5 iterations.

Dipole moment: (27.539954, 27.235772, -0.970002) |e|*Ang

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

Kinetic:       -611.817473
Potential:     +459.196330
External:        +0.000000
XC:            -123.843232
Entropy (-ST):   -0.550007
Local:          +10.907429
--------------------------
Free energy:   -266.106954
Extrapolated:  -265.831950

Fermi level: -3.12429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40067    0.23517
  0   295     -3.28999    0.20996
  0   296     -3.25998    0.19882
  0   297     -3.14140    0.13567

  1   294     -3.49989    0.24429
  1   295     -3.40497    0.23576
  1   296     -3.35052    0.22643
  1   297     -3.22223    0.18175



Forces in eV/Ang:
  0 Cu    0.00674    0.00420    0.03627
  1 Cu    0.00364   -0.00604    0.04383
  2 Cu   -0.01812    0.00102    0.04171
  3 Cu   -0.00586   -0.00232    0.04756
  4 Cu    0.03393   -0.02165   -0.05711
  5 Cu    0.00956    0.00493   -0.01303
  6 Cu    0.01241    0.02293    0.00327
  7 Cu   -0.00228    0.00847   -0.01109
  8 Cu    0.00837    0.00637    0.00293
  9 Cu    0.00207    0.00311   -0.00076
 10 Cu    0.00033    0.00453    0.00053
 11 Cu    0.00158    0.00229   -0.00258
 12 Cu    0.00594    0.00939   -0.00508
 13 Cu    0.00758    0.00613    0.00276
 14 Cu    0.01502    0.00800   -0.00570
 15 Cu    0.01298    0.02317    0.03203
 16 Cu   -0.00640    0.00471    0.03873
 17 Cu   -0.00010    0.01881    0.02763
 18 Cu   -0.00004   -0.00031    0.04597
 19 Cu    0.00598    0.00770    0.04083
 20 Cu    0.00675   -0.00944   -0.02031
 21 Cu    0.01528    0.00211   -0.04959
 22 Cu    0.00467   -0.00445    0.00493
 23 Cu    0.00106   -0.00101    0.00874
 24 Cu    0.00252    0.00439   -0.00430
 25 Cu    0.00195    0.00309   -0.00307
 26 Cu    0.00356    0.00385   -0.00264
 27 Cu    0.00455    0.00655   -0.00211
 28 Cu    0.00528    0.00406   -0.00430
 29 Cu    0.00293    0.00637   -0.00709
 30 Cu    0.01217   -0.00194    0.05331
 31 Cu    0.00310   -0.01660    0.02448
 32 Cu    0.02469    0.00686    0.01665
 33 Cu   -0.00993   -0.01469   -0.05991
 34 Cu    0.00087    0.00320   -0.00079
 35 Cu    0.00400    0.00212   -0.00242
 36 Cu    0.00101    0.01016    0.00219
 37 Cu    0.00510    0.00397   -0.00820
 38 Cu    0.00612    0.00081    0.05568
 39 Cu   -0.00551    0.00262    0.04708
 40 Cu    0.00424   -0.01422   -0.02276
 41 Cu    0.01510   -0.01401   -0.04009
 42 Cu    0.00561    0.02488   -0.05478
 43 Cu    0.00340    0.00125    0.00027
 44 Cu    0.00263    0.00532   -0.00511
 45 Cu    0.00286    0.00355   -0.00706
 46 Cu    0.00089    0.01478   -0.01175
 47 Cu    0.00573    0.01066   -0.00394
 48 H    -0.01288    0.00700   -0.00104
 49 H    -0.00167   -0.00721   -0.08053
 50 H     0.01935    0.00033    0.02065
 51 H     0.00686   -0.01756   -0.01523
 52 H    -0.08971   -0.18723   -0.13408
 53 H    -0.00755   -0.00291    0.00341
 54 H    -0.00417   -0.00295    0.01302
 55 H    -0.00036    0.01010    0.04074
 56 H    -0.00977   -0.00250    0.05177
 57 H    -0.00399   -0.00542    0.00898
 58 H    -0.00878   -0.00706    0.00038
 59 H     0.00140   -0.00180    0.00426
 60 H    -0.00879   -0.03939   -0.01165
 61 H    -0.00071   -0.00202   -0.00216
 62 H    -0.00539   -0.00828   -0.00876
 63 H    -0.01013   -0.01612   -0.00944
 64 H    -0.00564   -0.01447   -0.00018
 65 O     0.04365   -0.01381    0.06696
 66 O     0.00847   -0.02798    0.00537
 67 O    -0.00286   -0.00510    0.01369
 68 O    -0.03831   -0.00610    0.02066
 69 O    -0.01033   -0.00195    0.00787
 70 O     0.00479   -0.02397   -0.00523
 71 O    -0.00573    0.00126   -0.00214
 72 O    -0.00587   -0.01083   -0.00702

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 |  
 |    |    Hu    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     1.187090    1.486316   14.203445    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462352    3.703757   14.181267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744236    1.487466   14.200933    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028122    3.710737   14.201586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.350067    4.446503   16.285600    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054196    2.215950   16.295285    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754444    4.444122   16.327024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486389    2.239303   16.330625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747231    5.922332   14.202122    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031507    8.155121   14.191362    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312328    5.927942   14.199454    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598526    8.157274   14.190789    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617047    6.675184   16.287032    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327533    8.900049   16.288966    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047233    6.679157   16.285240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313387    1.482132   14.193724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613244    3.707213   14.203311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.212804    4.447044   16.314688    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614686    2.218172   16.281494    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180149    5.925507   14.201566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461340    8.148917   14.189560    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753334    8.899716   16.269303    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470233    6.684356   16.294871    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187579    8.904853   16.271638    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307623    1.225159   20.046641    ( 0.0000,  0.0000,  0.0000)
  49 H      7.087257    2.082745   19.093018    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865619    2.076040   20.856552    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885461    4.298131   20.019547    ( 0.0000,  0.0000,  0.0000)
  52 H      3.305765    4.094179   17.794107    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629451    3.574871   20.084298    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978535    4.679466   19.025828    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505035    1.278701   20.733487    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227236    3.422735   20.196007    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440223    5.910048   20.781300    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743637    6.674117   20.968671    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786129    8.701464   20.032990    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990848    8.836713   19.017207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608196    7.828132   20.449153    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971663    8.472860   18.971200    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705143    5.657061   20.444933    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616495    7.248275   20.552082    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486279    2.107064   19.996161    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847916    4.262513   19.740734    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100089    8.688342   19.927841    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888520    2.152165   21.037608    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050891    6.786261   21.072361    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808279    8.716683   19.980281    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096159    4.473883   19.985948    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161132    6.461543   20.836932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:45  -5.06   +inf  -265.837100    2             
iter:   2  08:16:48  -4.85  -3.42  -265.835581    2             
iter:   3  08:17:52  -5.74  -3.51  -265.832727    2             
iter:   4  08:18:55  -6.23  -4.41  -265.832675    2             
iter:   5  08:19:58  -7.15  -4.63  -265.832678    2             
iter:   6  08:21:01  -7.27  -4.63  -265.832668    2             
iter:   7  08:22:05  -7.55  -4.91  -265.832660    2             

Converged after 7 iterations.

Dipole moment: (27.552241, 27.245790, -0.969863) |e|*Ang

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

Kinetic:       -611.892317
Potential:     +459.257066
External:        +0.000000
XC:            -123.828832
Entropy (-ST):   -0.550028
Local:          +10.906437
--------------------------
Free energy:   -266.107674
Extrapolated:  -265.832660

Fermi level: -3.12369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40012    0.23518
  0   295     -3.28939    0.20996
  0   296     -3.25940    0.19882
  0   297     -3.14078    0.13566

  1   294     -3.49938    0.24429
  1   295     -3.40426    0.23575
  1   296     -3.34988    0.22642
  1   297     -3.22152    0.18170



Forces in eV/Ang:
  0 Cu    0.00663    0.00341    0.03753
  1 Cu    0.00374   -0.00592    0.04511
  2 Cu   -0.01806    0.00017    0.04316
  3 Cu   -0.00595   -0.00223    0.04883
  4 Cu    0.03383   -0.02128   -0.05622
  5 Cu    0.00911    0.00428   -0.01231
  6 Cu    0.01290    0.02324    0.00385
  7 Cu   -0.00189    0.00794   -0.01024
  8 Cu    0.00855    0.00668    0.00518
  9 Cu    0.00190    0.00212    0.00089
 10 Cu    0.00030    0.00523    0.00359
 11 Cu    0.00270    0.00157   -0.00110
 12 Cu    0.00582    0.00790   -0.00161
 13 Cu    0.00988    0.00478    0.00551
 14 Cu    0.01367    0.00935   -0.00353
 15 Cu    0.01134    0.02259    0.03374
 16 Cu   -0.00614    0.00557    0.03996
 17 Cu    0.00001    0.01856    0.02914
 18 Cu   -0.00014    0.00057    0.04701
 19 Cu    0.00619    0.00749    0.04204
 20 Cu    0.00744   -0.00994   -0.01946
 21 Cu    0.01560    0.00315   -0.04878
 22 Cu    0.00485   -0.00361    0.00546
 23 Cu    0.00150   -0.00104    0.00847
 24 Cu    0.00322    0.00476   -0.00369
 25 Cu    0.00258    0.00324   -0.00285
 26 Cu    0.00360    0.00381   -0.00205
 27 Cu    0.00354    0.00747    0.00050
 28 Cu    0.00522    0.00630   -0.00065
 29 Cu    0.00346    0.00658   -0.00404
 30 Cu    0.01223   -0.00271    0.05465
 31 Cu    0.00308   -0.01627    0.02592
 32 Cu    0.02481    0.00620    0.01801
 33 Cu   -0.01035   -0.01416   -0.05902
 34 Cu    0.00084    0.00380    0.00135
 35 Cu    0.00286    0.00168   -0.00143
 36 Cu    0.00140    0.00975    0.00564
 37 Cu    0.00431    0.00406   -0.00225
 38 Cu    0.00596    0.00184    0.05698
 39 Cu   -0.00583    0.00238    0.04841
 40 Cu    0.00387   -0.01475   -0.02195
 41 Cu    0.01487   -0.01482   -0.03918
 42 Cu    0.00513    0.02595   -0.05409
 43 Cu    0.00219    0.00212   -0.00071
 44 Cu    0.00201    0.00625   -0.00497
 45 Cu    0.00320    0.00635   -0.00407
 46 Cu    0.00093    0.01302   -0.00762
 47 Cu    0.00550    0.01331   -0.00056
 48 H    -0.00510   -0.00473   -0.00023
 49 H     0.01370   -0.00568   -0.03763
 50 H     0.00537    0.00045    0.02088
 51 H     0.00416   -0.01429   -0.01245
 52 H    -0.09038   -0.18559   -0.13329
 53 H    -0.00645   -0.00145    0.00351
 54 H    -0.00460   -0.00180    0.00865
 55 H    -0.00213    0.00059    0.03470
 56 H    -0.00777    0.00024    0.04845
 57 H    -0.00458   -0.00492    0.00876
 58 H    -0.00851   -0.00740    0.00024
 59 H     0.00034   -0.00286    0.00392
 60 H    -0.00821   -0.03637   -0.00817
 61 H    -0.00220   -0.00394   -0.00056
 62 H    -0.00415   -0.00637   -0.00111
 63 H    -0.01034   -0.01670   -0.00862
 64 H    -0.00612   -0.01338   -0.00034
 65 O    -0.00018    0.00542    0.01312
 66 O     0.02067   -0.02270    0.01908
 67 O     0.00089    0.00001   -0.00125
 68 O    -0.01027   -0.00205    0.02810
 69 O    -0.00725    0.00392    0.00313
 70 O     0.00969   -0.00979   -0.00773
 71 O    -0.00505   -0.00240    0.00291
 72 O    -0.00336   -0.01428   -0.00324

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  
 |    |                  |  
 |    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     1.187261    1.486480   14.203538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462367    3.703856   14.181371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744217    1.487574   14.200966    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028103    3.710790   14.201566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349905    4.446723   16.285556    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054220    2.216182   16.295480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754359    4.444144   16.327574    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486597    2.239936   16.331494    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747217    5.922247   14.202438    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031549    8.155219   14.191289    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312345    5.928019   14.199399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598594    8.157386   14.190734    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617042    6.675363   16.287014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327587    8.900187   16.288892    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047155    6.679225   16.285133    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313336    1.482234   14.193786    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613154    3.707233   14.203176    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.212239    4.447315   16.314253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614699    2.218273   16.281346    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180181    5.925586   14.201508    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461379    8.149079   14.189444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753335    8.899820   16.269158    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470133    6.684605   16.294616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187667    8.905143   16.271567    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307326    1.225290   20.046685    ( 0.0000,  0.0000,  0.0000)
  49 H      7.087757    2.082665   19.091737    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865607    2.076418   20.856676    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885328    4.297644   20.018515    ( 0.0000,  0.0000,  0.0000)
  52 H      3.308576    4.088973   17.794481    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629357    3.574751   20.084340    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978343    4.679409   19.026015    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504771    1.279139   20.734046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226878    3.422393   20.196010    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440113    5.909923   20.781536    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743476    6.673911   20.968697    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786272    8.701446   20.033108    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990664    8.835714   19.016890    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608299    7.828282   20.448991    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971589    8.472780   18.971079    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704996    5.656879   20.444374    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616318    7.248005   20.552012    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486442    2.106969   19.996373    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847763    4.261739   19.739599    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100055    8.688255   19.927911    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887931    2.152827   21.036972    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050651    6.786135   21.072547    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808426    8.716145   19.980109    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096163    4.473758   19.985977    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160834    6.461184   20.836839    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:46  -5.53   +inf  -265.833635    3             
iter:   2  08:24:49  -6.69  -4.15  -265.833550    2             
iter:   3  08:25:52  -7.23  -4.24  -265.833524    2             
iter:   4  08:26:56  -6.82  -4.35  -265.833475    2             
iter:   5  08:27:59  -7.17  -4.55  -265.833493    2             
iter:   6  08:29:02  -7.70  -4.81  -265.833493    2             

Converged after 6 iterations.

Dipole moment: (27.568401, 27.253895, -0.968691) |e|*Ang

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

Kinetic:       -611.956013
Potential:     +459.304715
External:        +0.000000
XC:            -123.811149
Entropy (-ST):   -0.550033
Local:          +10.903970
--------------------------
Free energy:   -266.108510
Extrapolated:  -265.833493

Fermi level: -3.12252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39883    0.23516
  0   295     -3.28823    0.20996
  0   296     -3.25837    0.19888
  0   297     -3.13965    0.13568

  1   294     -3.49836    0.24430
  1   295     -3.40291    0.23572
  1   296     -3.34862    0.22640
  1   297     -3.22022    0.18163



Forces in eV/Ang:
  0 Cu    0.00671    0.00353    0.03809
  1 Cu    0.00378   -0.00568    0.04583
  2 Cu   -0.01807    0.00031    0.04372
  3 Cu   -0.00588   -0.00198    0.04957
  4 Cu    0.03352   -0.02085   -0.05485
  5 Cu    0.00920    0.00507   -0.01187
  6 Cu    0.01255    0.02318    0.00385
  7 Cu   -0.00192    0.00835   -0.00982
  8 Cu    0.00850    0.00682    0.00504
  9 Cu    0.00165    0.00229    0.00027
 10 Cu   -0.00009    0.00506    0.00262
 11 Cu    0.00227    0.00180   -0.00291
 12 Cu    0.00769    0.00841   -0.00126
 13 Cu    0.01116    0.00335    0.00489
 14 Cu    0.01201    0.01312   -0.00856
 15 Cu    0.00897    0.02203    0.03166
 16 Cu   -0.00628    0.00554    0.04062
 17 Cu   -0.00012    0.01829    0.02963
 18 Cu   -0.00007    0.00056    0.04793
 19 Cu    0.00615    0.00718    0.04281
 20 Cu    0.00708   -0.01002   -0.01936
 21 Cu    0.01476    0.00310   -0.04790
 22 Cu    0.00479   -0.00381    0.00533
 23 Cu    0.00123   -0.00083    0.00736
 24 Cu    0.00292    0.00433   -0.00360
 25 Cu    0.00193    0.00341   -0.00300
 26 Cu    0.00329    0.00405   -0.00157
 27 Cu    0.00443    0.00776    0.00258
 28 Cu    0.00566    0.00574    0.00082
 29 Cu    0.00292    0.00765   -0.00312
 30 Cu    0.01216   -0.00258    0.05515
 31 Cu    0.00298   -0.01610    0.02636
 32 Cu    0.02477    0.00688    0.01884
 33 Cu   -0.00979   -0.01411   -0.05822
 34 Cu    0.00096    0.00354    0.00080
 35 Cu    0.00339    0.00132   -0.00173
 36 Cu    0.00177    0.01058    0.00566
 37 Cu    0.00483    0.00357   -0.00093
 38 Cu    0.00603    0.00176    0.05749
 39 Cu   -0.00567    0.00204    0.04899
 40 Cu    0.00406   -0.01482   -0.02184
 41 Cu    0.01521   -0.01566   -0.03824
 42 Cu    0.00605    0.02547   -0.05330
 43 Cu    0.00294    0.00172   -0.00010
 44 Cu    0.00217    0.00591   -0.00480
 45 Cu    0.00327    0.00444   -0.00374
 46 Cu    0.00038    0.01237   -0.00619
 47 Cu    0.00462    0.01247    0.00095
 48 H     0.00161   -0.01447    0.00217
 49 H     0.03574   -0.00405    0.00955
 50 H    -0.01195    0.00228    0.02230
 51 H     0.00256   -0.01380   -0.01448
 52 H    -0.08744   -0.18971   -0.13097
 53 H    -0.00543   -0.00050    0.00373
 54 H    -0.00595   -0.00024    0.00355
 55 H    -0.00620   -0.00816    0.03023
 56 H    -0.00593   -0.00186    0.04599
 57 H    -0.00617   -0.00320    0.00993
 58 H    -0.00826   -0.00807    0.00038
 59 H     0.00191   -0.00433    0.00360
 60 H    -0.00799   -0.03811   -0.00749
 61 H    -0.00301   -0.00458    0.00043
 62 H    -0.00318   -0.00512    0.00606
 63 H    -0.00988   -0.01602   -0.00926
 64 H    -0.00711   -0.01325   -0.00097
 65 O    -0.02310    0.01263   -0.02686
 66 O     0.01593   -0.01982    0.01843
 67 O     0.00020   -0.00422   -0.00817
 68 O     0.00826    0.00149    0.03455
 69 O    -0.00685    0.00042    0.00330
 70 O     0.00683   -0.01033   -0.00672
 71 O    -0.00539   -0.00307    0.00606
 72 O    -0.00434   -0.01711   -0.00401

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 |  
 |    |    Hu    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     1.187480    1.486690   14.203665    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462383    3.703977   14.181506    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744188    1.487712   14.201015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028080    3.710856   14.201528    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349714    4.446998   16.285525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054270    2.216457   16.295741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754233    4.444221   16.328215    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486829    2.240724   16.332581    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747199    5.922144   14.202822    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031601    8.155339   14.191200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312364    5.928119   14.199329    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598678    8.157529   14.190672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617037    6.675599   16.287025    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327657    8.900366   16.288833    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047053    6.679324   16.285024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313271    1.482363   14.193867    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613041    3.707255   14.203006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.211535    4.447664   16.313724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614718    2.218399   16.281200    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180223    5.925689   14.201433    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461428    8.149284   14.189298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753338    8.899951   16.268997    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470003    6.684903   16.294330    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187770    8.905516   16.271509    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307031    1.225332   20.046755    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088557    2.082571   19.090494    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865462    2.076906   20.856819    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885106    4.297059   20.017201    ( 0.0000,  0.0000,  0.0000)
  52 H      3.312160    4.082345   17.794993    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629248    3.574611   20.084394    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978087    4.679354   19.026211    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504411    1.279602   20.734687    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226459    3.421967   20.195957    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439958    5.909766   20.781842    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743272    6.673636   20.968728    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786442    8.701397   20.033250    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990435    8.834445   19.016517    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608410    7.828449   20.448807    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971505    8.472689   18.970992    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704804    5.656638   20.443656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616085    7.247657   20.551919    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486427    2.106967   19.996399    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847597    4.260802   19.738244    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100032    8.688156   19.927923    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887325    2.153646   21.036333    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050365    6.785993   21.072766    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808633    8.715558   19.979898    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096168    4.473591   19.986028    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160459    6.460701   20.836738    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:46  -5.36   +inf  -265.834524    2             
iter:   2  08:32:50  -6.75  -4.14  -265.834521    2             
iter:   3  08:33:53  -6.98  -4.26  -265.834530    2             
iter:   4  08:34:56  -6.67  -4.22  -265.834533    2             
iter:   5  08:36:00  -7.32  -4.53  -265.834494    2             
iter:   6  08:37:03  -7.43  -4.72  -265.834489    2             

Converged after 6 iterations.

Dipole moment: (27.586824, 27.262994, -0.967044) |e|*Ang

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

Kinetic:       -612.039069
Potential:     +459.367318
External:        +0.000000
XC:            -123.792350
Entropy (-ST):   -0.550086
Local:          +10.904655
--------------------------
Free energy:   -266.109532
Extrapolated:  -265.834489

Fermi level: -3.12160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39802    0.23518
  0   295     -3.28737    0.20998
  0   296     -3.25755    0.19892
  0   297     -3.13877    0.13570

  1   294     -3.49758    0.24431
  1   295     -3.40185    0.23570
  1   296     -3.34762    0.22638
  1   297     -3.21904    0.18150



Forces in eV/Ang:
  0 Cu    0.00664    0.00327    0.03671
  1 Cu    0.00402   -0.00607    0.04457
  2 Cu   -0.01822   -0.00002    0.04230
  3 Cu   -0.00610   -0.00241    0.04824
  4 Cu    0.03337   -0.02106   -0.05485
  5 Cu    0.00896    0.00516   -0.01278
  6 Cu    0.01269    0.02272    0.00303
  7 Cu   -0.00158    0.00825   -0.01048
  8 Cu    0.00791    0.00663    0.00604
  9 Cu    0.00122    0.00155    0.00121
 10 Cu    0.00010    0.00480    0.00391
 11 Cu    0.00290    0.00114   -0.00222
 12 Cu    0.00773    0.00813   -0.00111
 13 Cu    0.01013    0.00324    0.00527
 14 Cu    0.01132    0.01345   -0.00868
 15 Cu    0.00897    0.02156    0.03148
 16 Cu   -0.00606    0.00586    0.03928
 17 Cu   -0.00013    0.01865    0.02819
 18 Cu   -0.00007    0.00091    0.04653
 19 Cu    0.00641    0.00752    0.04132
 20 Cu    0.00732   -0.00962   -0.02043
 21 Cu    0.01469    0.00365   -0.04832
 22 Cu    0.00476   -0.00344    0.00436
 23 Cu    0.00149   -0.00017    0.00681
 24 Cu    0.00322    0.00479   -0.00276
 25 Cu    0.00218    0.00366   -0.00210
 26 Cu    0.00285    0.00454   -0.00062
 27 Cu    0.00393    0.00844    0.00322
 28 Cu    0.00514    0.00561    0.00082
 29 Cu    0.00350    0.00870   -0.00209
 30 Cu    0.01237   -0.00290    0.05368
 31 Cu    0.00297   -0.01649    0.02498
 32 Cu    0.02472    0.00692    0.01880
 33 Cu   -0.00989   -0.01437   -0.05848
 34 Cu    0.00112    0.00331    0.00155
 35 Cu    0.00296    0.00077   -0.00091
 36 Cu    0.00197    0.01001    0.00559
 37 Cu    0.00517    0.00368   -0.00145
 38 Cu    0.00582    0.00213    0.05592
 39 Cu   -0.00592    0.00236    0.04733
 40 Cu    0.00381   -0.01446   -0.02296
 41 Cu    0.01542   -0.01584   -0.03859
 42 Cu    0.00622    0.02578   -0.05396
 43 Cu    0.00224    0.00204    0.00039
 44 Cu    0.00194    0.00639   -0.00419
 45 Cu    0.00349    0.00533   -0.00280
 46 Cu   -0.00005    0.01261   -0.00510
 47 Cu    0.00456    0.01272    0.00126
 48 H     0.00502   -0.01840    0.00379
 49 H     0.04932   -0.00201    0.04204
 50 H    -0.02542    0.00367    0.02251
 51 H     0.00302   -0.01269   -0.01621
 52 H    -0.08436   -0.19316   -0.12946
 53 H    -0.00453   -0.00002    0.00392
 54 H    -0.00689    0.00100   -0.00034
 55 H    -0.00786   -0.01312    0.02633
 56 H    -0.00357   -0.00382    0.04348
 57 H    -0.00737   -0.00137    0.01094
 58 H    -0.00795   -0.00843    0.00051
 59 H     0.00459   -0.00571    0.00317
 60 H    -0.00715   -0.03824   -0.00785
 61 H    -0.00390   -0.00532    0.00157
 62 H    -0.00239   -0.00434    0.00987
 63 H    -0.00942   -0.01563   -0.00937
 64 H    -0.00726   -0.01379   -0.00104
 65 O    -0.04298    0.01565   -0.06357
 66 O     0.01145   -0.01508    0.01909
 67 O     0.00024   -0.00367   -0.01335
 68 O     0.02571    0.00188    0.04184
 69 O    -0.00544   -0.00144    0.00157
 70 O     0.00286   -0.00635   -0.00410
 71 O    -0.00422   -0.00422    0.00976
 72 O    -0.00504   -0.01954   -0.00417

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 |  
 |    |    Hu    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     1.187751    1.486953   14.203839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462397    3.704117   14.181684    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744150    1.487883   14.201094    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028056    3.710933   14.201477    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349493    4.447333   16.285508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054343    2.216782   16.296080    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.754055    4.444364   16.328956    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487091    2.241688   16.333920    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747178    5.922026   14.203280    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031666    8.155488   14.191098    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312384    5.928249   14.199250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598776    8.157710   14.190609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617028    6.675907   16.287073    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327742    8.900592   16.288790    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046929    6.679468   16.284920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313191    1.482521   14.193975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612896    3.707274   14.202801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.210677    4.448099   16.313089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614748    2.218557   16.281052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180273    5.925821   14.201344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461487    8.149542   14.189122    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753346    8.900119   16.268823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469833    6.685263   16.294015    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187891    8.905988   16.271469    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306767    1.225240   20.046867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089814    2.082476   19.089555    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865056    2.077529   20.856987    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884787    4.296369   20.015547    ( 0.0000,  0.0000,  0.0000)
  52 H      3.316645    4.074039   17.795659    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629128    3.574452   20.084464    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977749    4.679310   19.026386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503929    1.280052   20.735397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225989    3.421428   20.195830    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439743    5.909584   20.782236    ( 0.0000,  0.0000,  0.0000)
  58 H      6.743022    6.673276   20.968769    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786664    8.701301   20.033416    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990159    8.832856   19.016076    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608524    7.828630   20.448605    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971414    8.472592   18.970976    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704561    5.656328   20.442749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615786    7.247214   20.551797    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486045    2.107099   19.995915    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847383    4.259711   19.736642    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100023    8.688046   19.927827    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886841    2.154645   21.035757    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050035    6.785818   21.073010    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808878    8.714944   19.979662    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096184    4.473366   19.986133    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159992    6.460056   20.836628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:08  -5.18   +inf  -265.836162    3             
iter:   2  08:42:12  -6.16  -3.98  -265.836016    2             
iter:   3  08:43:15  -6.85  -4.01  -265.835920    2             
iter:   4  08:44:18  -6.40  -4.21  -265.835837    2             
iter:   5  08:45:22  -7.19  -4.46  -265.835854    2             
iter:   6  08:46:25  -7.71  -4.61  -265.835857    2             

Converged after 6 iterations.

Dipole moment: (27.607555, 27.270644, -0.964619) |e|*Ang

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

Kinetic:       -612.047220
Potential:     +459.366027
External:        +0.000000
XC:            -123.786638
Entropy (-ST):   -0.550102
Local:          +10.907025
--------------------------
Free energy:   -266.110908
Extrapolated:  -265.835857

Fermi level: -3.11937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39553    0.23514
  0   295     -3.28519    0.21000
  0   296     -3.25558    0.19903
  0   297     -3.13665    0.13577

  1   294     -3.49555    0.24432
  1   295     -3.39929    0.23566
  1   296     -3.34527    0.22636
  1   297     -3.21660    0.18139



Forces in eV/Ang:
  0 Cu    0.00651    0.00362    0.03796
  1 Cu    0.00367   -0.00543    0.04572
  2 Cu   -0.01782    0.00022    0.04363
  3 Cu   -0.00583   -0.00178    0.04932
  4 Cu    0.03293   -0.02051   -0.05388
  5 Cu    0.00922    0.00573   -0.01246
  6 Cu    0.01236    0.02312    0.00297
  7 Cu   -0.00202    0.00867   -0.01010
  8 Cu    0.00752    0.00619    0.00492
  9 Cu    0.00083    0.00262    0.00064
 10 Cu    0.00006    0.00417    0.00291
 11 Cu    0.00279    0.00201   -0.00287
 12 Cu    0.00706    0.00927   -0.00489
 13 Cu    0.00613    0.00535    0.00294
 14 Cu    0.01169    0.01272   -0.01142
 15 Cu    0.01113    0.02204    0.02865
 16 Cu   -0.00636    0.00571    0.04057
 17 Cu   -0.00011    0.01799    0.02958
 18 Cu   -0.00013    0.00065    0.04765
 19 Cu    0.00609    0.00680    0.04246
 20 Cu    0.00720   -0.00998   -0.01982
 21 Cu    0.01395    0.00347   -0.04724
 22 Cu    0.00501   -0.00365    0.00500
 23 Cu    0.00097    0.00073    0.00542
 24 Cu    0.00250    0.00371   -0.00280
 25 Cu    0.00244    0.00348   -0.00174
 26 Cu    0.00307    0.00340   -0.00051
 27 Cu    0.00424    0.00783   -0.00032
 28 Cu    0.00421    0.00313   -0.00356
 29 Cu    0.00352    0.00886   -0.00478
 30 Cu    0.01210   -0.00271    0.05471
 31 Cu    0.00306   -0.01578    0.02604
 32 Cu    0.02493    0.00764    0.02017
 33 Cu   -0.00927   -0.01371   -0.05764
 34 Cu    0.00111    0.00317    0.00020
 35 Cu    0.00311    0.00197   -0.00147
 36 Cu    0.00218    0.01030    0.00056
 37 Cu    0.00611    0.00484   -0.00710
 38 Cu    0.00617    0.00193    0.05700
 39 Cu   -0.00564    0.00166    0.04851
 40 Cu    0.00426   -0.01490   -0.02194
 41 Cu    0.01531   -0.01675   -0.03703
 42 Cu    0.00675    0.02543   -0.05300
 43 Cu    0.00228    0.00202    0.00078
 44 Cu    0.00180    0.00487   -0.00421
 45 Cu    0.00295    0.00425   -0.00522
 46 Cu   -0.00061    0.01359   -0.00873
 47 Cu    0.00545    0.01022   -0.00250
 48 H     0.00065   -0.01091    0.00314
 49 H     0.04559   -0.00062    0.03118
 50 H    -0.02507    0.00519    0.01978
 51 H     0.00328   -0.01291   -0.02043
 52 H    -0.07855   -0.19985   -0.12825
 53 H    -0.00458   -0.00044    0.00368
 54 H    -0.00787    0.00127    0.00007
 55 H    -0.00595   -0.00869    0.02584
 56 H    -0.00152   -0.00636    0.04007
 57 H    -0.00812   -0.00088    0.01197
 58 H    -0.00748   -0.00905    0.00070
 59 H     0.00738   -0.00739    0.00249
 60 H    -0.00646   -0.04066   -0.00948
 61 H    -0.00428   -0.00523    0.00178
 62 H    -0.00264   -0.00530    0.00635
 63 H    -0.00903   -0.01564   -0.01077
 64 H    -0.00684   -0.01616   -0.00095
 65 O    -0.03310    0.00718   -0.06282
 66 O     0.00140   -0.01489    0.00912
 67 O    -0.00213   -0.00374   -0.00938
 68 O     0.02419   -0.00244    0.04838
 69 O    -0.00584   -0.00612    0.00242
 70 O    -0.00337   -0.00996   -0.00038
 71 O    -0.00332   -0.00291    0.00961
 72 O    -0.00748   -0.01942   -0.00699

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  
 |    |                  |  
 |    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     1.188080    1.487274   14.204059    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462405    3.704292   14.181906    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744101    1.488089   14.201199    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028033    3.711032   14.201401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.349234    4.447751   16.285471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054409    2.217184   16.296489    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753827    4.444582   16.329778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487412    2.242865   16.335533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747150    5.921899   14.203814    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031742    8.155662   14.190980    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312412    5.928414   14.199162    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598895    8.157928   14.190545    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.617021    6.676297   16.287131    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327836    8.900851   16.288724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046783    6.679669   16.284794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313095    1.482713   14.194102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612720    3.707302   14.202553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.209647    4.448642   16.312289    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614803    2.218763   16.280846    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180331    5.925988   14.201241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461556    8.149849   14.188909    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753358    8.900320   16.268611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469614    6.685708   16.293631    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188043    8.906554   16.271413    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306497    1.225057   20.047023    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091582    2.082395   19.088873    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864343    2.078324   20.857173    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884361    4.295549   20.013456    ( 0.0000,  0.0000,  0.0000)
  52 H      3.322176    4.063660   17.796447    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628992    3.574266   20.084552    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977303    4.679283   19.026542    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503321    1.280526   20.736197    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225477    3.420732   20.195612    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439446    5.909380   20.782747    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742720    6.672810   20.968821    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786976    8.701132   20.033606    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989833    8.830860   19.015538    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608634    7.828825   20.448385    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971314    8.472477   18.971010    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704258    5.655931   20.441611    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615412    7.246631   20.551643    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485321    2.107308   19.994825    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847024    4.258435   19.734673    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100005    8.687921   19.927639    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886495    2.155807   21.035348    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049647    6.785560   21.073290    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809107    8.714261   19.979429    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096218    4.473087   19.986304    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159393    6.459214   20.836476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:31  -4.96   +inf  -265.838458    3             
iter:   2  08:51:34  -5.60  -3.72  -265.838109    3             
iter:   3  08:52:37  -6.28  -3.80  -265.837726    2             
iter:   4  08:53:41  -6.43  -4.09  -265.837667    3             
iter:   5  08:54:44  -6.57  -4.29  -265.837595    2             
iter:   6  08:55:48  -7.17  -4.41  -265.837584    2             
iter:   7  08:56:51  -6.94  -4.59  -265.837615    2             
iter:   8  08:57:55  -7.96  -4.76  -265.837609    2             

Converged after 8 iterations.

Dipole moment: (27.629793, 27.283697, -0.963317) |e|*Ang

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

Kinetic:       -612.165629
Potential:     +459.470285
External:        +0.000000
XC:            -123.777148
Entropy (-ST):   -0.550142
Local:          +10.909954
--------------------------
Free energy:   -266.112680
Extrapolated:  -265.837609

Fermi level: -3.11778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39393    0.23514
  0   295     -3.28366    0.21002
  0   296     -3.25414    0.19909
  0   297     -3.13511    0.13580

  1   294     -3.49413    0.24433
  1   295     -3.39744    0.23562
  1   296     -3.34354    0.22633
  1   297     -3.21468    0.18123



Forces in eV/Ang:
  0 Cu    0.00649    0.00368    0.03950
  1 Cu    0.00390   -0.00596    0.04733
  2 Cu   -0.01792    0.00013    0.04495
  3 Cu   -0.00597   -0.00242    0.05083
  4 Cu    0.03278   -0.02044   -0.05272
  5 Cu    0.00899    0.00553   -0.01284
  6 Cu    0.01272    0.02289    0.00274
  7 Cu   -0.00165    0.00848   -0.00998
  8 Cu    0.00804    0.00697    0.00671
  9 Cu    0.00137    0.00140    0.00251
 10 Cu    0.00045    0.00583    0.00683
 11 Cu    0.00404    0.00111   -0.00032
 12 Cu    0.00431    0.00667   -0.00073
 13 Cu    0.00747    0.00591    0.00629
 14 Cu    0.01032    0.01110   -0.00004
 15 Cu    0.01093    0.02253    0.03252
 16 Cu   -0.00613    0.00578    0.04229
 17 Cu   -0.00015    0.01839    0.03127
 18 Cu   -0.00005    0.00084    0.04927
 19 Cu    0.00656    0.00718    0.04409
 20 Cu    0.00786   -0.01002   -0.01939
 21 Cu    0.01393    0.00455   -0.04563
 22 Cu    0.00510   -0.00289    0.00565
 23 Cu    0.00201    0.00060    0.00412
 24 Cu    0.00303    0.00403   -0.00301
 25 Cu    0.00287    0.00333   -0.00163
 26 Cu    0.00287    0.00319   -0.00080
 27 Cu    0.00168    0.00878    0.00192
 28 Cu    0.00278    0.00633    0.00013
 29 Cu    0.00401    0.00776   -0.00022
 30 Cu    0.01223   -0.00283    0.05585
 31 Cu    0.00295   -0.01615    0.02774
 32 Cu    0.02487    0.00736    0.02139
 33 Cu   -0.00958   -0.01338   -0.05680
 34 Cu    0.00037    0.00444    0.00200
 35 Cu    0.00082    0.00191   -0.00110
 36 Cu    0.00374    0.00866    0.00642
 37 Cu    0.00475    0.00673   -0.00250
 38 Cu    0.00588    0.00222    0.05868
 39 Cu   -0.00607    0.00208    0.05025
 40 Cu    0.00381   -0.01490   -0.02159
 41 Cu    0.01531   -0.01747   -0.03572
 42 Cu    0.00671    0.02630   -0.05153
 43 Cu    0.00035    0.00335   -0.00212
 44 Cu    0.00148    0.00585   -0.00502
 45 Cu    0.00355    0.00981   -0.00048
 46 Cu    0.00052    0.01047   -0.00275
 47 Cu    0.00618    0.01440    0.00069
 48 H    -0.00839    0.00665    0.00228
 49 H     0.01602   -0.00121   -0.02115
 50 H    -0.00840    0.00211    0.01342
 51 H     0.00442   -0.00913   -0.01661
 52 H    -0.07759   -0.19718   -0.13014
 53 H    -0.00448   -0.00077    0.00354
 54 H    -0.00672    0.00061    0.00427
 55 H     0.00234    0.00283    0.02546
 56 H    -0.00074   -0.00016    0.03583
 57 H    -0.00611   -0.00279    0.01022
 58 H    -0.00644   -0.00817    0.00051
 59 H     0.00661   -0.00805    0.00230
 60 H    -0.00472   -0.03466   -0.00682
 61 H    -0.00537   -0.00599    0.00315
 62 H    -0.00320   -0.00644   -0.00228
 63 H    -0.00967   -0.01795   -0.00936
 64 H    -0.00485   -0.01725    0.00048
 65 O     0.00130   -0.01537    0.00466
 66 O     0.01252   -0.00681    0.02624
 67 O     0.00151    0.00716    0.00085
 68 O     0.00110   -0.02537    0.05400
 69 O    -0.00557    0.00440   -0.00455
 70 O    -0.00050    0.01268    0.00124
 71 O    -0.00183   -0.00279    0.00378
 72 O    -0.00555   -0.02054   -0.00228

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  
 |    |                  |  
 |    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     1.188488    1.487679   14.204358    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462412    3.704494   14.182210    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744043    1.488359   14.201383    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028025    3.711146   14.201324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348888    4.448244   16.285461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054476    2.217695   16.297033    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753508    4.444867   16.330850    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487803    2.244317   16.337539    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747123    5.921758   14.204427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031837    8.155870   14.190839    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312452    5.928620   14.199066    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599036    8.158189   14.190476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616980    6.676801   16.287228    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327924    8.901191   16.288674    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046610    6.679928   16.284697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312965    1.482964   14.194277    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612472    3.707340   14.202252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.208409    4.449301   16.311345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614871    2.219055   16.280624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180377    5.926217   14.201085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461633    8.150231   14.188640    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753379    8.900631   16.268407    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469343    6.686220   16.293231    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188240    8.907290   16.271378    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306107    1.224977   20.047225    ( 0.0000,  0.0000,  0.0000)
  49 H      7.093639    2.082323   19.087870    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863442    2.079305   20.857296    ( 0.0000,  0.0000,  0.0000)
  51 H      2.883805    4.294610   20.010844    ( 0.0000,  0.0000,  0.0000)
  52 H      3.329159    4.050698   17.797456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628839    3.574040   20.084659    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976732    4.679269   19.026725    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502653    1.281179   20.737102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224918    3.419905   20.195208    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439072    5.909122   20.783384    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742363    6.672217   20.968886    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787391    8.700865   20.033824    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989464    8.828417   19.014907    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608731    7.829033   20.448158    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971194    8.472326   18.971003    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703874    5.655402   20.440189    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614964    7.245861   20.551464    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484585    2.107339   19.993800    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846609    4.257014   19.732419    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100022    8.687911   19.927460    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886032    2.156903   21.035212    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049190    6.785322   21.073534    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809354    8.713764   19.979221    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096297    4.472738   19.986484    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158647    6.458107   20.836331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:54  -4.81   +inf  -265.840898    2             
iter:   2  09:00:57  -5.42  -3.61  -265.840562    3             
iter:   3  09:02:01  -6.25  -3.73  -265.839829    2             
iter:   4  09:03:04  -6.52  -4.06  -265.839817    3             
iter:   5  09:04:08  -6.49  -4.21  -265.839746    2             
iter:   6  09:05:11  -7.07  -4.46  -265.839734    2             
iter:   7  09:06:14  -6.92  -4.50  -265.839736    2             
iter:   8  09:07:18  -8.30  -4.85  -265.839730    2             

Converged after 8 iterations.

Dipole moment: (27.657969, 27.287592, -0.959297) |e|*Ang

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

Kinetic:       -611.995148
Potential:     +459.313278
External:        +0.000000
XC:            -123.792374
Entropy (-ST):   -0.550220
Local:          +10.909624
--------------------------
Free energy:   -266.114840
Extrapolated:  -265.839730

Fermi level: -3.11506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39108    0.23512
  0   295     -3.28105    0.21006
  0   296     -3.25175    0.19922
  0   297     -3.13252    0.13589

  1   294     -3.49176    0.24435
  1   295     -3.39434    0.23557
  1   296     -3.34064    0.22629
  1   297     -3.21155    0.18102



Forces in eV/Ang:
  0 Cu    0.00630    0.00375    0.03805
  1 Cu    0.00405   -0.00584    0.04592
  2 Cu   -0.01788    0.00004    0.04355
  3 Cu   -0.00615   -0.00246    0.04932
  4 Cu    0.03238   -0.02013   -0.05234
  5 Cu    0.00877    0.00638   -0.01425
  6 Cu    0.01276    0.02282    0.00112
  7 Cu   -0.00141    0.00894   -0.01087
  8 Cu    0.00768    0.00731    0.00627
  9 Cu    0.00170    0.00088    0.00192
 10 Cu    0.00082    0.00657    0.00734
 11 Cu    0.00413    0.00068   -0.00044
 12 Cu    0.00285    0.00418   -0.00352
 13 Cu    0.00686    0.00738    0.00489
 14 Cu    0.00935    0.00742    0.00154
 15 Cu    0.01176    0.02342    0.03055
 16 Cu   -0.00600    0.00584    0.04114
 17 Cu   -0.00012    0.01822    0.03010
 18 Cu   -0.00006    0.00092    0.04791
 19 Cu    0.00671    0.00699    0.04279
 20 Cu    0.00817   -0.01016   -0.02079
 21 Cu    0.01358    0.00492   -0.04597
 22 Cu    0.00498   -0.00269    0.00422
 23 Cu    0.00274    0.00016    0.00169
 24 Cu    0.00339    0.00470   -0.00411
 25 Cu    0.00264    0.00284   -0.00249
 26 Cu    0.00217    0.00391   -0.00200
 27 Cu    0.00056    0.00945   -0.00204
 28 Cu    0.00184    0.00822   -0.00178
 29 Cu    0.00418    0.00776   -0.00307
 30 Cu    0.01235   -0.00292    0.05434
 31 Cu    0.00301   -0.01600    0.02616
 32 Cu    0.02492    0.00801    0.02164
 33 Cu   -0.00943   -0.01317   -0.05725
 34 Cu    0.00010    0.00472    0.00140
 35 Cu    0.00000    0.00178   -0.00229
 36 Cu    0.00495    0.00609    0.00436
 37 Cu    0.00379    0.00782   -0.00280
 38 Cu    0.00578    0.00227    0.05720
 39 Cu   -0.00626    0.00194    0.04883
 40 Cu    0.00344   -0.01487   -0.02339
 41 Cu    0.01568   -0.01835   -0.03635
 42 Cu    0.00726    0.02616   -0.05263
 43 Cu   -0.00070    0.00309   -0.00429
 44 Cu    0.00130    0.00673   -0.00646
 45 Cu    0.00407    0.01275   -0.00231
 46 Cu    0.00080    0.00999   -0.00496
 47 Cu    0.00610    0.01628   -0.00157
 48 H    -0.01445    0.01704    0.00065
 49 H    -0.00569   -0.00186   -0.06628
 50 H     0.00961    0.00007    0.00688
 51 H     0.00266   -0.00817   -0.01573
 52 H    -0.07226   -0.20021   -0.13337
 53 H    -0.00499   -0.00174    0.00323
 54 H    -0.00692   -0.00036    0.00928
 55 H     0.00727    0.00903    0.02426
 56 H    -0.00037    0.00300    0.03210
 57 H    -0.00461   -0.00409    0.00956
 58 H    -0.00564   -0.00738    0.00047
 59 H     0.00360   -0.00868    0.00199
 60 H    -0.00375   -0.03318   -0.00411
 61 H    -0.00503   -0.00382    0.00263
 62 H    -0.00358   -0.00668   -0.00758
 63 H    -0.00993   -0.01998   -0.00952
 64 H    -0.00284   -0.01962    0.00198
 65 O     0.02999   -0.02509    0.05721
 66 O     0.01654   -0.00586    0.03459
 67 O     0.00047    0.00606    0.00987
 68 O    -0.02217   -0.03361    0.05922
 69 O    -0.00787    0.00632   -0.00618
 70 O     0.00321    0.01852    0.00137
 71 O    -0.00174   -0.00108   -0.00277
 72 O    -0.00585   -0.01900   -0.00196

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 |  
 |    |    Hu    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     1.188983    1.488184   14.204740    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462420    3.704720   14.182599    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743981    1.488711   14.201664    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028035    3.711272   14.201244    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348422    4.448787   16.285442    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054535    2.218352   16.297713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753070    4.445177   16.332227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488284    2.246091   16.339965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747110    5.921597   14.205097    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031958    8.156128   14.190656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312503    5.928866   14.198949    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599193    8.158510   14.190384    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616884    6.677447   16.287315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327990    8.901653   16.288615    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046410    6.680253   16.284594    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312794    1.483287   14.194500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612130    3.707389   14.201875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.206952    4.450059   16.310208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614942    2.219462   16.280377    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180394    5.926511   14.200836    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461717    8.150710   14.188286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753419    8.901107   16.268187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469016    6.686802   16.292784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188488    8.908247   16.271333    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305494    1.225160   20.047458    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095727    2.082255   19.085862    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862576    2.080471   20.857258    ( 0.0000,  0.0000,  0.0000)
  51 H      2.883079    4.293546   20.007646    ( 0.0000,  0.0000,  0.0000)
  52 H      3.337898    4.034749   17.798682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628660    3.573754   20.084783    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976012    4.679257   19.027010    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501985    1.282124   20.738114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224309    3.418970   20.194547    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438630    5.908785   20.784157    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741956    6.671491   20.968965    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787884    8.700477   20.034068    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989058    8.825478   19.014209    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608816    7.829287   20.447914    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971046    8.472132   18.970873    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703393    5.654696   20.438439    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614461    7.244842   20.551277    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484236    2.107030   19.993584    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846187    4.255432   19.729957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100063    8.688018   19.927418    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885112    2.157803   21.035488    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048623    6.785135   21.073714    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809674    8.713561   19.979041    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096428    4.472334   19.986582    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157725    6.456713   20.836195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:32  -4.70   +inf  -265.843146    2             
iter:   2  09:13:35  -6.04  -3.88  -265.842864    3             
iter:   3  09:14:38  -6.28  -3.92  -265.842773    2             
iter:   4  09:15:42  -5.83  -3.98  -265.842699    3             
iter:   5  09:16:45  -6.48  -4.19  -265.842585    2             
iter:   6  09:17:48  -6.61  -4.37  -265.842548    2             
iter:   7  09:18:52  -6.55  -4.52  -265.842595    2             
iter:   8  09:19:55  -7.08  -4.68  -265.842572    2             
iter:   9  09:20:59  -6.88  -4.82  -265.842575    2             
iter:  10  09:22:02  -8.14  -4.93  -265.842567    2             

Converged after 10 iterations.

Dipole moment: (27.698818, 27.276232, -0.957095) |e|*Ang

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

Kinetic:       -612.174600
Potential:     +459.459062
External:        +0.000000
XC:            -123.759829
Entropy (-ST):   -0.550275
Local:          +10.907937
--------------------------
Free energy:   -266.117704
Extrapolated:  -265.842567

Fermi level: -3.11315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38907    0.23511
  0   295     -3.27927    0.21010
  0   296     -3.25017    0.19935
  0   297     -3.13074    0.13596

  1   294     -3.49025    0.24437
  1   295     -3.39199    0.23551
  1   296     -3.33855    0.22625
  1   297     -3.20923    0.18082



Forces in eV/Ang:
  0 Cu    0.00627    0.00419    0.03850
  1 Cu    0.00380   -0.00583    0.04650
  2 Cu   -0.01758    0.00037    0.04371
  3 Cu   -0.00588   -0.00246    0.04976
  4 Cu    0.03175   -0.02019   -0.05113
  5 Cu    0.00910    0.00713   -0.01426
  6 Cu    0.01254    0.02231   -0.00002
  7 Cu   -0.00186    0.00940   -0.01061
  8 Cu    0.00744    0.00669    0.00612
  9 Cu    0.00098    0.00253    0.00219
 10 Cu    0.00056    0.00574    0.00759
 11 Cu    0.00387    0.00172   -0.00006
 12 Cu    0.00128    0.00609   -0.00258
 13 Cu    0.00332    0.01019    0.00896
 14 Cu    0.01045    0.00445    0.00678
 15 Cu    0.01416    0.02408    0.03358
 16 Cu   -0.00632    0.00562    0.04127
 17 Cu   -0.00025    0.01815    0.03002
 18 Cu   -0.00006    0.00070    0.04799
 19 Cu    0.00668    0.00685    0.04257
 20 Cu    0.00821   -0.00971   -0.02046
 21 Cu    0.01267    0.00521   -0.04483
 22 Cu    0.00530   -0.00275    0.00468
 23 Cu    0.00154    0.00203    0.00273
 24 Cu    0.00220    0.00359   -0.00258
 25 Cu    0.00313    0.00367   -0.00005
 26 Cu    0.00292    0.00296    0.00012
 27 Cu    0.00043    0.01073   -0.00362
 28 Cu    0.00146    0.00583   -0.00113
 29 Cu    0.00402    0.00880   -0.00315
 30 Cu    0.01208   -0.00271    0.05424
 31 Cu    0.00299   -0.01596    0.02642
 32 Cu    0.02512    0.00878    0.02355
 33 Cu   -0.00882   -0.01295   -0.05618
 34 Cu    0.00031    0.00397    0.00053
 35 Cu    0.00038    0.00343   -0.00228
 36 Cu    0.00366    0.00759    0.00114
 37 Cu    0.00413    0.00890    0.00036
 38 Cu    0.00610    0.00208    0.05708
 39 Cu   -0.00610    0.00177    0.04858
 40 Cu    0.00384   -0.01442   -0.02249
 41 Cu    0.01558   -0.01882   -0.03411
 42 Cu    0.00792    0.02598   -0.05086
 43 Cu   -0.00061    0.00449   -0.00225
 44 Cu    0.00124    0.00492   -0.00406
 45 Cu    0.00264    0.01151   -0.00100
 46 Cu    0.00010    0.01275   -0.00687
 47 Cu    0.00735    0.01359   -0.00047
 48 H    -0.00572    0.00472    0.00220
 49 H     0.00240   -0.00046   -0.03884
 50 H     0.00617   -0.00160    0.00504
 51 H     0.00313   -0.00766   -0.01326
 52 H    -0.06703   -0.20220   -0.13651
 53 H    -0.00359   -0.00120    0.00339
 54 H    -0.00774    0.00008    0.00876
 55 H     0.00490   -0.00237    0.01691
 56 H    -0.00035    0.00434    0.03100
 57 H    -0.00367   -0.00199    0.00940
 58 H    -0.00556   -0.00572    0.00014
 59 H     0.00055   -0.00864    0.00177
 60 H    -0.00259   -0.03005   -0.00102
 61 H    -0.00397   -0.00020    0.00156
 62 H    -0.00196   -0.00401   -0.00087
 63 H    -0.00974   -0.02125   -0.00836
 64 H    -0.00131   -0.01989    0.00342
 65 O     0.00563   -0.00943    0.02447
 66 O     0.01838   -0.00513    0.03154
 67 O    -0.00176   -0.00214    0.00323
 68 O    -0.01139   -0.02202    0.06241
 69 O    -0.00804    0.00372   -0.00798
 70 O     0.00567    0.01905    0.00029
 71 O    -0.00211   -0.00267   -0.00330
 72 O    -0.00586   -0.01870   -0.00281

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 |  
 |    |    CH    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     1.189579    1.488803   14.205223    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462416    3.705005   14.183098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743910    1.489151   14.202070    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028064    3.711431   14.201162    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.347782    4.449425   16.285428    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054522    2.219239   16.298636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752504    4.445462   16.334067    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488920    2.248275   16.342963    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747090    5.921442   14.205854    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032091    8.156428   14.190448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312575    5.929176   14.198848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599383    8.158889   14.190301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616717    6.678291   16.287360    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328024    8.902226   16.288554    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046174    6.680680   16.284478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312575    1.483686   14.194765    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611680    3.707480   14.201405    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.205208    4.450968   16.308783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615025    2.220031   16.280156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180377    5.926913   14.200507    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461808    8.151280   14.187870    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753457    8.901766   16.267967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468609    6.687521   16.292244    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188821    8.909432   16.271295    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304756    1.225454   20.047757    ( 0.0000,  0.0000,  0.0000)
  49 H      7.097999    2.082216   19.083083    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861691    2.081837   20.856999    ( 0.0000,  0.0000,  0.0000)
  51 H      2.882152    4.292331   20.003759    ( 0.0000,  0.0000,  0.0000)
  52 H      3.348904    4.015060   17.800102    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628471    3.573404   20.084931    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975089    4.679257   19.027413    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501275    1.283237   20.739146    ( 0.0000,  0.0000,  0.0000)
  56 H      4.223633    3.417921   20.193571    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438119    5.908384   20.785098    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741488    6.670626   20.969057    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788419    8.699939   20.034342    ( 0.0000,  0.0000,  0.0000)
  60 H      3.988626    8.821968   19.013477    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608905    7.829658   20.447631    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970892    8.471931   18.970708    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702792    5.653744   20.436303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613915    7.243505   20.551107    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483941    2.106573   19.993802    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845792    4.253651   19.727191    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100094    8.688126   19.927430    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883816    2.158650   21.036386    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047915    6.784964   21.073782    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810127    8.713732   19.978876    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096617    4.471831   19.986569    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156585    6.454964   20.836052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:06  -4.48   +inf  -265.847353    2             
iter:   2  09:25:09  -5.59  -3.64  -265.846854    2             
iter:   3  09:26:13  -6.32  -3.75  -265.846424    2             
iter:   4  09:27:16  -5.53  -3.92  -265.846364    2             
iter:   5  09:28:20  -6.27  -4.14  -265.846174    3             
iter:   6  09:29:23  -6.50  -4.34  -265.846149    2             
iter:   7  09:30:27  -6.59  -4.43  -265.846185    2             
iter:   8  09:31:30  -7.53  -4.62  -265.846168    2             

Converged after 8 iterations.

Dipole moment: (27.751471, 27.249666, -0.954685) |e|*Ang

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

Kinetic:       -612.300754
Potential:     +459.546024
External:        +0.000000
XC:            -123.721237
Entropy (-ST):   -0.550357
Local:          +10.904978
--------------------------
Free energy:   -266.121347
Extrapolated:  -265.846168

Fermi level: -3.11135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38698    0.23507
  0   295     -3.27753    0.21012
  0   296     -3.24879    0.19952
  0   297     -3.12904    0.13603

  1   294     -3.48899    0.24440
  1   295     -3.38954    0.23542
  1   296     -3.33654    0.22620
  1   297     -3.20695    0.18058



Forces in eV/Ang:
  0 Cu    0.00599    0.00416    0.03893
  1 Cu    0.00388   -0.00634    0.04645
  2 Cu   -0.01706   -0.00006    0.04433
  3 Cu   -0.00567   -0.00309    0.04976
  4 Cu    0.03086   -0.01968   -0.05044
  5 Cu    0.00894    0.00711   -0.01584
  6 Cu    0.01261    0.02229   -0.00237
  7 Cu   -0.00202    0.00898   -0.01206
  8 Cu    0.00738    0.00599    0.00538
  9 Cu    0.00084    0.00233    0.00029
 10 Cu    0.00049    0.00474    0.00652
 11 Cu    0.00412    0.00200   -0.00138
 12 Cu    0.00356    0.00595   -0.00302
 13 Cu    0.00574    0.00786    0.00684
 14 Cu    0.00523    0.01152    0.00670
 15 Cu    0.01078    0.02355    0.02941
 16 Cu   -0.00602    0.00593    0.04175
 17 Cu   -0.00011    0.01803    0.03133
 18 Cu   -0.00010    0.00105    0.04833
 19 Cu    0.00683    0.00693    0.04326
 20 Cu    0.00877   -0.01032   -0.02127
 21 Cu    0.01207    0.00727   -0.04462
 22 Cu    0.00556   -0.00107    0.00356
 23 Cu    0.00168    0.00233    0.00028
 24 Cu    0.00182    0.00374   -0.00383
 25 Cu    0.00251    0.00367   -0.00188
 26 Cu    0.00246    0.00262   -0.00224
 27 Cu    0.00069    0.00946   -0.00269
 28 Cu    0.00066    0.00845   -0.00097
 29 Cu    0.00309    0.00912   -0.00355
 30 Cu    0.01187   -0.00282    0.05426
 31 Cu    0.00270   -0.01594    0.02623
 32 Cu    0.02545    0.00856    0.02395
 33 Cu   -0.00847   -0.01219   -0.05671
 34 Cu   -0.00055    0.00401    0.00075
 35 Cu   -0.00027    0.00331   -0.00271
 36 Cu    0.00439    0.00859    0.00214
 37 Cu    0.00316    0.00836    0.00189
 38 Cu    0.00588    0.00279    0.05742
 39 Cu   -0.00642    0.00193    0.04917
 40 Cu    0.00377   -0.01497   -0.02347
 41 Cu    0.01550   -0.02066   -0.03350
 42 Cu    0.00830    0.02729   -0.05135
 43 Cu   -0.00065    0.00457   -0.00405
 44 Cu    0.00111    0.00557   -0.00524
 45 Cu    0.00277    0.01058   -0.00316
 46 Cu    0.00025    0.00942   -0.00475
 47 Cu    0.00688    0.01412   -0.00091
 48 H     0.00662   -0.01607    0.00601
 49 H     0.03193    0.00229    0.02719
 50 H    -0.01560   -0.00020    0.00723
 51 H     0.00624   -0.00940   -0.01562
 52 H    -0.05773   -0.21111   -0.13978
 53 H    -0.00215   -0.00072    0.00387
 54 H    -0.01144    0.00266    0.00092
 55 H    -0.00178   -0.01858    0.00984
 56 H    -0.00050    0.00216    0.03267
 57 H    -0.00383    0.00114    0.01071
 58 H    -0.00725   -0.00492   -0.00026
 59 H     0.00122   -0.00779    0.00206
 60 H    -0.00076   -0.03180   -0.00254
 61 H    -0.00335    0.00304    0.00029
 62 H    -0.00035   -0.00126    0.00907
 63 H    -0.00974   -0.02296   -0.00890
 64 H    -0.00208   -0.01954    0.00446
 65 O    -0.04079    0.01261   -0.04750
 66 O     0.01410    0.00355    0.02945
 67 O    -0.00357   -0.01443   -0.00528
 68 O     0.02293   -0.00694    0.05843
 69 O    -0.00730   -0.00296   -0.00864
 70 O     0.00312    0.01205    0.00343
 71 O    -0.00239   -0.00311    0.00330
 72 O    -0.00698   -0.02114   -0.00444

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 |  
 |    |    CH    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     1.190297    1.489543   14.205808    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462396    3.705353   14.183685    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743829    1.489676   14.202601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028123    3.711635   14.201051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.346988    4.450174   16.285408    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054476    2.220354   16.299803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751685    4.445863   16.336440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489673    2.250930   16.346554    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747068    5.921303   14.206661    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032231    8.156783   14.190180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312663    5.929563   14.198726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599603    8.159332   14.190178    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616473    6.679348   16.287373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328003    8.902987   16.288494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045880    6.681238   16.284337    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312281    1.484178   14.195087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611092    3.707620   14.200817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203153    4.452079   16.307053    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615104    2.220785   16.279994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180318    5.927444   14.200046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461905    8.151971   14.187352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753499    8.902621   16.267702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468110    6.688336   16.291635    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189246    8.910898   16.271254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304127    1.225443   20.048217    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101116    2.082269   19.080771    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860325    2.083463   20.856546    ( 0.0000,  0.0000,  0.0000)
  51 H      2.881062    4.290895   19.999016    ( 0.0000,  0.0000,  0.0000)
  52 H      3.362715    3.990758   17.801601    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628299    3.572988   20.085119    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973843    4.679328   19.027794    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500384    1.284206   20.740079    ( 0.0000,  0.0000,  0.0000)
  56 H      4.222873    3.416692   20.192308    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437522    5.907974   20.786267    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740910    6.669611   20.969154    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789018    8.699241   20.034658    ( 0.0000,  0.0000,  0.0000)
  60 H      3.988198    8.817732   19.012672    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609008    7.830234   20.447278    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970762    8.471778   18.970711    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702042    5.652449   20.433696    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613303    7.241788   20.550982    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482732    2.106401   19.993021    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845357    4.251802   19.724050    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100077    8.687975   19.927328    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882802    2.159724   21.038033    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047051    6.784675   21.073702    ( 0.0000,  0.0000,  0.0000)
  70 O      3.810686    8.714201   19.978795    ( 0.0000,  0.0000,  0.0000)
  71 O      1.096864    4.471203   19.986564    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155162    6.452746   20.835867    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:34  -4.34   +inf  -265.853684    3             
iter:   2  09:35:37  -5.08  -3.48  -265.852593    3             
iter:   3  09:36:41  -5.87  -3.52  -265.851241    2             
iter:   4  09:37:44  -5.92  -3.85  -265.851042    3             
iter:   5  09:38:48  -5.96  -3.97  -265.850871    2             
iter:   6  09:39:51  -6.77  -4.20  -265.850847    2             
iter:   7  09:40:55  -6.12  -4.27  -265.850926    2             
iter:   8  09:41:58  -7.33  -4.51  -265.850889    2             
iter:   9  09:43:02  -6.58  -4.55  -265.850838    2             
iter:  10  09:44:05  -8.10  -4.83  -265.850840    2             

Converged after 10 iterations.

Dipole moment: (27.818277, 27.206874, -0.953202) |e|*Ang

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

Kinetic:       -612.363216
Potential:     +459.578971
External:        +0.000000
XC:            -123.699361
Entropy (-ST):   -0.550449
Local:          +10.907991
--------------------------
Free energy:   -266.126064
Extrapolated:  -265.850840

Fermi level: -3.10963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38517    0.23505
  0   295     -3.27604    0.21020
  0   296     -3.24756    0.19972
  0   297     -3.12754    0.13617

  1   294     -3.48791    0.24444
  1   295     -3.38725    0.23534
  1   296     -3.33460    0.22616
  1   297     -3.20483    0.18038



Forces in eV/Ang:
  0 Cu    0.00578    0.00483    0.03958
  1 Cu    0.00368   -0.00632    0.04707
  2 Cu   -0.01667    0.00041    0.04474
  3 Cu   -0.00557   -0.00317    0.05019
  4 Cu    0.02997   -0.01961   -0.04816
  5 Cu    0.00921    0.00818   -0.01611
  6 Cu    0.01248    0.02180   -0.00397
  7 Cu   -0.00245    0.00961   -0.01166
  8 Cu    0.00626    0.00616    0.00690
  9 Cu    0.00042    0.00418    0.00216
 10 Cu    0.00064    0.00464    0.00781
 11 Cu    0.00354    0.00287    0.00103
 12 Cu    0.00122    0.00655   -0.00129
 13 Cu    0.00232    0.01227    0.01287
 14 Cu    0.01018    0.00414    0.01486
 15 Cu    0.01334    0.02387    0.03578
 16 Cu   -0.00620    0.00555    0.04244
 17 Cu   -0.00008    0.01794    0.03199
 18 Cu   -0.00018    0.00075    0.04873
 19 Cu    0.00683    0.00676    0.04365
 20 Cu    0.00917   -0.01007   -0.02112
 21 Cu    0.01124    0.00770   -0.04295
 22 Cu    0.00574   -0.00085    0.00361
 23 Cu    0.00073    0.00274    0.00274
 24 Cu    0.00112    0.00359   -0.00173
 25 Cu    0.00303    0.00386    0.00086
 26 Cu    0.00278    0.00284    0.00064
 27 Cu   -0.00012    0.01078   -0.00362
 28 Cu    0.00058    0.00819    0.00027
 29 Cu    0.00332    0.00960   -0.00254
 30 Cu    0.01167   -0.00248    0.05424
 31 Cu    0.00283   -0.01586    0.02662
 32 Cu    0.02574    0.00951    0.02683
 33 Cu   -0.00783   -0.01175   -0.05506
 34 Cu    0.00006    0.00375    0.00231
 35 Cu   -0.00023    0.00464   -0.00136
 36 Cu    0.00041    0.00837   -0.00048
 37 Cu    0.00307    0.01000    0.00361
 38 Cu    0.00615    0.00249    0.05766
 39 Cu   -0.00645    0.00178    0.04962
 40 Cu    0.00391   -0.01435   -0.02334
 41 Cu    0.01543   -0.02132   -0.03154
 42 Cu    0.00904    0.02701   -0.04956
 43 Cu   -0.00120    0.00527   -0.00206
 44 Cu    0.00089    0.00461   -0.00259
 45 Cu    0.00188    0.01173    0.00107
 46 Cu   -0.00065    0.01295   -0.00683
 47 Cu    0.00698    0.01368    0.00062
 48 H     0.00287   -0.00828    0.00630
 49 H     0.02156    0.00245    0.01687
 50 H    -0.01349   -0.00244    0.00654
 51 H     0.00879   -0.00936   -0.01104
 52 H    -0.05247   -0.21139   -0.14753
 53 H    -0.00099   -0.00119    0.00366
 54 H    -0.01247    0.00320   -0.00204
 55 H     0.00296   -0.01031    0.00965
 56 H    -0.00119    0.00355    0.03650
 57 H    -0.00089   -0.00051    0.00852
 58 H    -0.00915   -0.00366   -0.00116
 59 H     0.00373   -0.00537    0.00235
 60 H     0.00161   -0.02545   -0.00135
 61 H    -0.00395    0.00312   -0.00025
 62 H    -0.00046   -0.00132    0.00486
 63 H    -0.00898   -0.02226   -0.00542
 64 H    -0.00313   -0.01506    0.00524
 65 O    -0.02500    0.00447   -0.02910
 66 O     0.01631    0.00043    0.02423
 67 O    -0.00071   -0.00773    0.00035
 68 O     0.01468   -0.01794    0.04475
 69 O    -0.00803    0.00017   -0.00688
 70 O    -0.00117    0.01060    0.00369
 71 O    -0.00016   -0.00548    0.00426
 72 O    -0.00248   -0.02628   -0.00408

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        |  
 |    |    CH    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     1.191134    1.490436   14.206557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462342    3.705826   14.184433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743739    1.490302   14.203316    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028204    3.711917   14.200962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.345941    4.451078   16.285425    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054296    2.221867   16.301434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750672    4.446200   16.339681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490633    2.254163   16.351031    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747016    5.921194   14.207593    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032360    8.157202   14.189894    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312779    5.930048   14.198652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599868    8.159858   14.190079    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.616108    6.680702   16.287319    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327911    8.903978   16.288465    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045516    6.681968   16.284188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311908    1.484778   14.195522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610333    3.707856   14.200119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200612    4.453436   16.304879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615178    2.221812   16.279950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180192    5.928154   14.199471    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462002    8.152786   14.186780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753522    8.903742   16.267488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467474    6.689360   16.290890    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189784    8.912697   16.271249    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303529    1.225260   20.048886    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105019    2.082443   19.078756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858406    2.085360   20.855850    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879838    4.289175   19.993317    ( 0.0000,  0.0000,  0.0000)
  52 H      3.380249    3.960805   17.803068    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628180    3.572476   20.085350    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972165    4.679502   19.028071    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499391    1.285231   20.740909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.221982    3.415263   20.190809    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436897    5.907506   20.787665    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740149    6.668440   20.969236    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789766    8.698408   20.035033    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987836    8.812749   19.011802    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609115    7.831069   20.446820    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970660    8.471683   18.970811    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701126    5.650749   20.430590    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612578    7.239719   20.550932    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480795    2.106370   19.991486    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844933    4.249757   19.720296    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100073    8.687679   19.927231    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881927    2.160775   21.040356    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045974    6.784319   21.073484    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811265    8.715005   19.978822    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097244    4.470358   19.986592    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153506    6.449807   20.835638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:07  -4.14   +inf  -265.858375    3             
iter:   2  09:47:11  -5.50  -3.55  -265.857649    3             
iter:   3  09:48:14  -5.78  -3.70  -265.857464    3             
iter:   4  09:49:18  -5.80  -3.69  -265.857135    3             
iter:   5  09:50:21  -5.80  -3.90  -265.856852    3             
iter:   6  09:51:25  -6.26  -4.07  -265.856850    2             
iter:   7  09:52:28  -6.39  -4.20  -265.856904    2             
iter:   8  09:53:32  -7.36  -4.37  -265.856855    2             
iter:   9  09:54:35  -6.50  -4.52  -265.856852    2             
iter:  10  09:55:38  -7.76  -4.76  -265.856839    2             

Converged after 10 iterations.

Dipole moment: (27.902061, 27.136729, -0.950196) |e|*Ang

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

Kinetic:       -612.392187
Potential:     +459.585335
External:        +0.000000
XC:            -123.683127
Entropy (-ST):   -0.550523
Local:          +10.908401
--------------------------
Free energy:   -266.132101
Extrapolated:  -265.856839

Fermi level: -3.10755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38277    0.23501
  0   295     -3.27421    0.21028
  0   296     -3.24612    0.19998
  0   297     -3.12570    0.13631

  1   294     -3.48667    0.24448
  1   295     -3.38442    0.23524
  1   296     -3.33226    0.22610
  1   297     -3.20236    0.18018



Forces in eV/Ang:
  0 Cu    0.00554    0.00609    0.03851
  1 Cu    0.00336   -0.00633    0.04600
  2 Cu   -0.01613    0.00143    0.04334
  3 Cu   -0.00531   -0.00323    0.04910
  4 Cu    0.02842   -0.01966   -0.04622
  5 Cu    0.00955    0.01048   -0.01723
  6 Cu    0.01189    0.02052   -0.00731
  7 Cu   -0.00326    0.01099   -0.01252
  8 Cu    0.00562    0.00610    0.00568
  9 Cu    0.00053    0.00628    0.00099
 10 Cu   -0.00018    0.00400    0.00462
 11 Cu    0.00086    0.00428   -0.00003
 12 Cu    0.00078    0.00937   -0.00237
 13 Cu    0.00008    0.01501    0.01411
 14 Cu    0.01192    0.00449    0.01612
 15 Cu    0.01320    0.02404    0.03638
 16 Cu   -0.00657    0.00471    0.04090
 17 Cu   -0.00013    0.01769    0.03022
 18 Cu   -0.00027   -0.00008    0.04736
 19 Cu    0.00670    0.00642    0.04178
 20 Cu    0.00906   -0.00935   -0.02223
 21 Cu    0.00931    0.00791   -0.04238
 22 Cu    0.00601   -0.00097    0.00203
 23 Cu   -0.00106    0.00243    0.00517
 24 Cu   -0.00022    0.00341   -0.00137
 25 Cu    0.00182    0.00463    0.00170
 26 Cu    0.00312    0.00392    0.00156
 27 Cu    0.00113    0.01160   -0.00502
 28 Cu    0.00125    0.00674   -0.00103
 29 Cu    0.00118    0.00996   -0.00414
 30 Cu    0.01137   -0.00158    0.05229
 31 Cu    0.00291   -0.01583    0.02502
 32 Cu    0.02623    0.01148    0.02903
 33 Cu   -0.00633   -0.01189   -0.05445
 34 Cu    0.00057    0.00294    0.00126
 35 Cu    0.00139    0.00490   -0.00227
 36 Cu   -0.00161    0.01094   -0.00438
 37 Cu    0.00377    0.01001    0.00160
 38 Cu    0.00662    0.00164    0.05562
 39 Cu   -0.00627    0.00148    0.04768
 40 Cu    0.00454   -0.01313   -0.02452
 41 Cu    0.01542   -0.02220   -0.03009
 42 Cu    0.01071    0.02592   -0.04902
 43 Cu    0.00068    0.00532   -0.00016
 44 Cu    0.00095    0.00387   -0.00119
 45 Cu    0.00048    0.00801    0.00031
 46 Cu   -0.00105    0.01446   -0.01002
 47 Cu    0.00633    0.01086   -0.00053
 48 H    -0.01512    0.01849    0.00284
 49 H    -0.01158    0.00024   -0.05604
 50 H     0.00956   -0.00491    0.00219
 51 H     0.01075   -0.00988   -0.00937
 52 H    -0.04532   -0.21556   -0.15665
 53 H    -0.00227   -0.00354    0.00296
 54 H    -0.01332    0.00128    0.00638
 55 H     0.01082    0.00667    0.01395
 56 H    -0.00236    0.00829    0.03975
 57 H     0.00105   -0.00301    0.00665
 58 H    -0.01072   -0.00434   -0.00233
 59 H     0.00383   -0.00269    0.00303
 60 H     0.00307   -0.02245    0.00288
 61 H    -0.00612   -0.00009   -0.00000
 62 H    -0.00202   -0.00325   -0.00502
 63 H    -0.01012   -0.02472   -0.00462
 64 H    -0.00059   -0.01818    0.00849
 65 O     0.03501   -0.02321    0.05803
 66 O     0.01831   -0.00880    0.01992
 67 O     0.00301    0.00318    0.01106
 68 O    -0.01964   -0.03218    0.02730
 69 O    -0.00963    0.00196   -0.00306
 70 O    -0.00070    0.00134    0.00043
 71 O     0.00122   -0.00132   -0.00712
 72 O    -0.00284   -0.01875   -0.00597

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.192085    1.491502   14.207453    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462249    3.706509   14.185335    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743618    1.491022   14.204143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028229    3.712333   14.200866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.344584    4.452246   16.285451    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053883    2.223927   16.303645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749479    4.446456   16.343961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491822    2.258054   16.356535    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746875    5.921107   14.208742    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032434    8.157688   14.189596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312892    5.930671   14.198657    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600195    8.160513   14.190036    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.615636    6.682426   16.287146    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327753    8.905195   16.288430    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045007    6.682906   16.283978    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311457    1.485481   14.196058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609423    3.708212   14.199266    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197445    4.455159   16.302074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615267    2.223158   16.279980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180045    5.929072   14.198818    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462099    8.153721   14.186188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753479    8.905053   16.267309    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466665    6.690667   16.289890    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190428    8.914790   16.271249    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302417    1.225692   20.049696    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108844    2.082694   19.074869    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856528    2.087509   20.854769    ( 0.0000,  0.0000,  0.0000)
  51 H      2.878520    4.287096   19.986546    ( 0.0000,  0.0000,  0.0000)
  52 H      3.402452    3.924288   17.804310    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628085    3.571780   20.085608    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969949    4.679743   19.028482    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498517    1.286856   20.741790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.220899    3.413728   20.189169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436295    5.906896   20.789273    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739127    6.667066   20.969266    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790692    8.697502   20.035499    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987592    8.806974   19.010984    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609160    7.832108   20.446249    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970543    8.471600   18.970725    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699989    5.648510   20.426922    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611795    7.237150   20.551068    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479821    2.105663   19.991715    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844589    4.247169   19.715688    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100198    8.687548   19.927463    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880176    2.161350   21.043072    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044606    6.783937   21.073221    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811886    8.715928   19.978874    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097824    4.469385   19.986309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151559    6.446240   20.835296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:57  -3.93   +inf  -265.869161    3             
iter:   2  10:02:00  -5.14  -3.46  -265.866631    3             
iter:   3  10:03:03  -5.50  -3.50  -265.865766    3             
iter:   4  10:04:07  -5.19  -3.61  -265.865068    3             
iter:   5  10:05:10  -5.62  -3.83  -265.864671    3             
iter:   6  10:06:14  -6.02  -4.00  -265.864578    2             
iter:   7  10:07:17  -6.05  -4.15  -265.864673    2             
iter:   8  10:08:21  -6.64  -4.31  -265.864625    2             
iter:   9  10:09:24  -6.85  -4.37  -265.864559    2             
iter:  10  10:10:28  -7.39  -4.59  -265.864560    2             
iter:  11  10:11:31  -6.98  -4.63  -265.864553    2             
iter:  12  10:12:35  -7.71  -4.83  -265.864549    2             

Converged after 12 iterations.

Dipole moment: (28.011601, 27.048197, -0.949249) |e|*Ang

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

Kinetic:       -612.606805
Potential:     +459.737312
External:        +0.000000
XC:            -123.626421
Entropy (-ST):   -0.550602
Local:          +10.906667
--------------------------
Free energy:   -266.139850
Extrapolated:  -265.864549

Fermi level: -3.10628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38113    0.23496
  0   295     -3.27321    0.21037
  0   296     -3.24556    0.20026
  0   297     -3.12471    0.13649

  1   294     -3.48637    0.24453
  1   295     -3.38224    0.23511
  1   296     -3.33068    0.22603
  1   297     -3.20107    0.18018



Forces in eV/Ang:
  0 Cu    0.00560    0.00490    0.03994
  1 Cu    0.00405   -0.00611    0.04779
  2 Cu   -0.01634   -0.00010    0.04432
  3 Cu   -0.00558   -0.00317    0.05045
  4 Cu    0.02787   -0.01877   -0.04187
  5 Cu    0.00937    0.01165   -0.01696
  6 Cu    0.01187    0.02032   -0.00842
  7 Cu   -0.00246    0.01138   -0.01145
  8 Cu    0.00322    0.00781    0.00688
  9 Cu    0.00003    0.00589    0.00270
 10 Cu    0.00102    0.00465    0.00465
 11 Cu    0.00104    0.00313    0.00116
 12 Cu   -0.00000    0.00960   -0.00228
 13 Cu   -0.00463    0.01849    0.01974
 14 Cu    0.01833   -0.00039    0.01715
 15 Cu    0.01604    0.02361    0.04071
 16 Cu   -0.00629    0.00627    0.04269
 17 Cu   -0.00049    0.01734    0.03171
 18 Cu    0.00004    0.00154    0.04841
 19 Cu    0.00758    0.00591    0.04261
 20 Cu    0.00988   -0.00960   -0.02257
 21 Cu    0.00938    0.00930   -0.04087
 22 Cu    0.00521    0.00017    0.00112
 23 Cu   -0.00099    0.00077    0.00772
 24 Cu    0.00057    0.00566   -0.00025
 25 Cu    0.00177    0.00390    0.00151
 26 Cu    0.00143    0.00622    0.00179
 27 Cu    0.00040    0.01146   -0.00605
 28 Cu    0.00027    0.00912   -0.00248
 29 Cu    0.00092    0.01079   -0.00502
 30 Cu    0.01151   -0.00308    0.05280
 31 Cu    0.00252   -0.01535    0.02637
 32 Cu    0.02561    0.01246    0.03325
 33 Cu   -0.00664   -0.01071   -0.05153
 34 Cu    0.00047    0.00433    0.00371
 35 Cu    0.00047    0.00366   -0.00123
 36 Cu   -0.00676    0.01057   -0.00996
 37 Cu    0.00319    0.01024    0.00102
 38 Cu    0.00607    0.00334    0.05619
 39 Cu   -0.00680    0.00097    0.04788
 40 Cu    0.00350   -0.01281   -0.02571
 41 Cu    0.01620   -0.02405   -0.02834
 42 Cu    0.01141    0.02604   -0.04821
 43 Cu   -0.00063    0.00402    0.00047
 44 Cu    0.00079    0.00570   -0.00023
 45 Cu    0.00084    0.00979    0.00150
 46 Cu   -0.00169    0.01642   -0.01273
 47 Cu    0.00526    0.01208   -0.00008
 48 H    -0.00073   -0.00494    0.00583
 49 H     0.01651    0.00202    0.02159
 50 H    -0.00624   -0.00575    0.00694
 51 H     0.01620   -0.01042   -0.00876
 52 H    -0.03945   -0.21979   -0.16844
 53 H     0.00098   -0.00092    0.00252
 54 H    -0.01556    0.00169    0.00329
 55 H     0.00058   -0.01736    0.00489
 56 H    -0.00238    0.00953    0.04519
 57 H    -0.00046    0.00094    0.00651
 58 H    -0.01095   -0.00582   -0.00358
 59 H     0.00012    0.00013    0.00351
 60 H     0.00423   -0.01789    0.00557
 61 H    -0.00657   -0.00177    0.00030
 62 H     0.00001    0.00020    0.00852
 63 H    -0.00966   -0.02309   -0.00188
 64 H    -0.00103   -0.01758    0.01031
 65 O    -0.01525    0.00637   -0.03457
 66 O     0.01581   -0.01671    0.00484
 67 O     0.00281    0.00016   -0.00581
 68 O     0.01303   -0.00126    0.01289
 69 O    -0.00941   -0.00427   -0.00041
 70 O     0.00271   -0.01491   -0.00136
 71 O    -0.00012   -0.00513   -0.00371
 72 O    -0.00230   -0.01808   -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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.193081    1.492838   14.208567    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462085    3.707428   14.186493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743502    1.491878   14.205101    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028188    3.712869   14.200806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342808    4.453744   16.285491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053001    2.226785   16.306780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748290    4.446399   16.349545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493384    2.262689   16.363413    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746625    5.920984   14.210246    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032469    8.158337   14.189325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312993    5.931433   14.198753    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600530    8.161410   14.190068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614997    6.684596   16.286788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327473    8.906779   16.288335    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044302    6.684123   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     6.310900    1.486360   14.196812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608290    3.708669   14.198264    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193317    4.457319   16.298295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615354    2.224903   16.280075    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179819    5.930201   14.198090    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462190    8.154868   14.185609    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753369    8.906648   16.267214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465616    6.692375   16.288488    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191152    8.917275   16.271271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301194    1.226013   20.050797    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113635    2.083107   19.071548    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854102    2.089954   20.853439    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877293    4.284530   19.978457    ( 0.0000,  0.0000,  0.0000)
  52 H      3.430843    3.879819   17.805045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628144    3.570957   20.085884    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966983    4.680084   19.028942    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497400    1.288352   20.742462    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219570    3.412077   20.187602    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435669    5.906252   20.791137    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737784    6.665383   20.969187    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791706    8.696611   20.036092    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987532    8.800382   19.010317    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609117    7.833342   20.445545    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970481    8.471665   18.970910    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698601    5.645670   20.422650    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610924    7.233986   20.551500    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478141    2.105226   19.990674    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844255    4.243555   19.709450    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100476    8.687509   19.927475    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878563    2.162483   21.045904    ( 0.0000,  0.0000,  0.0000)
  69 O      0.042889    6.783295   21.072999    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812691    8.716417   19.978890    ( 0.0000,  0.0000,  0.0000)
  71 O      1.098606    4.468110   19.985769    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149265    6.441943   20.834731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:16  -3.78   +inf  -265.879654    3             
iter:   2  10:15:19  -5.00  -3.37  -265.876966    3             
iter:   3  10:16:23  -5.40  -3.43  -265.876166    3             
iter:   4  10:17:26  -5.28  -3.52  -265.875035    3             
iter:   5  10:18:29  -5.40  -3.74  -265.874619    3             
iter:   6  10:19:33  -5.98  -3.89  -265.874452    2             
iter:   7  10:20:36  -5.77  -4.06  -265.874630    2             
iter:   8  10:21:40  -6.63  -4.22  -265.874538    2             
iter:   9  10:22:43  -6.07  -4.24  -265.874450    2             
iter:  10  10:23:46  -7.40  -4.46  -265.874449    2             

Converged after 10 iterations.

Dipole moment: (28.149227, 26.934708, -0.948091) |e|*Ang

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

Kinetic:       -612.759051
Potential:     +459.842552
External:        +0.000000
XC:            -123.589213
Entropy (-ST):   -0.550626
Local:          +10.906576
--------------------------
Free energy:   -266.149761
Extrapolated:  -265.874449

Fermi level: -3.10485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37945    0.23492
  0   295     -3.27215    0.21049
  0   296     -3.24476    0.20051
  0   297     -3.12356    0.13666

  1   294     -3.48612    0.24460
  1   295     -3.37996    0.23499
  1   296     -3.32894    0.22597
  1   297     -3.20007    0.18039



Forces in eV/Ang:
  0 Cu    0.00521    0.00607    0.04050
  1 Cu    0.00401   -0.00629    0.04820
  2 Cu   -0.01557    0.00047    0.04420
  3 Cu   -0.00532   -0.00352    0.05094
  4 Cu    0.02546   -0.01797   -0.03588
  5 Cu    0.00925    0.01424   -0.01666
  6 Cu    0.01108    0.01857   -0.01096
  7 Cu   -0.00261    0.01255   -0.01122
  8 Cu    0.00412    0.00812    0.00884
  9 Cu    0.00287    0.00457    0.00585
 10 Cu    0.00009    0.00520    0.00525
 11 Cu   -0.00214    0.00286    0.00345
 12 Cu    0.00030    0.01156    0.00221
 13 Cu    0.00015    0.01506    0.02111
 14 Cu    0.01410    0.01458    0.02083
 15 Cu    0.00815    0.02070    0.04011
 16 Cu   -0.00648    0.00576    0.04269
 17 Cu   -0.00055    0.01698    0.03175
 18 Cu    0.00012    0.00122    0.04884
 19 Cu    0.00782    0.00539    0.04251
 20 Cu    0.01014   -0.00912   -0.02187
 21 Cu    0.00686    0.01082   -0.03730
 22 Cu    0.00523    0.00136    0.00033
 23 Cu   -0.00072   -0.00227    0.01177
 24 Cu   -0.00002    0.00655    0.00167
 25 Cu   -0.00101    0.00433    0.00159
 26 Cu    0.00076    0.00777    0.00241
 27 Cu    0.00030    0.01126    0.00185
 28 Cu   -0.00056    0.01265    0.00349
 29 Cu   -0.00297    0.00847    0.00185
 30 Cu    0.01113   -0.00243    0.05173
 31 Cu    0.00234   -0.01510    0.02645
 32 Cu    0.02575    0.01440    0.03795
 33 Cu   -0.00460   -0.01035   -0.04853
 34 Cu   -0.00130    0.00542    0.00826
 35 Cu   -0.00038    0.00127   -0.00062
 36 Cu   -0.00211    0.01197   -0.00055
 37 Cu    0.00247    0.00863    0.00572
 38 Cu    0.00624    0.00317    0.05552
 39 Cu   -0.00698    0.00073    0.04746
 40 Cu    0.00354   -0.01139   -0.02588
 41 Cu    0.01639   -0.02636   -0.02470
 42 Cu    0.01382    0.02516   -0.04580
 43 Cu    0.00086    0.00425    0.00013
 44 Cu    0.00078    0.00824    0.00135
 45 Cu    0.00099    0.00774    0.00577
 46 Cu    0.00109    0.00896   -0.00231
 47 Cu    0.00362    0.01346    0.00505
 48 H    -0.00087   -0.00757    0.00507
 49 H     0.01003    0.00073    0.00685
 50 H     0.00020   -0.00587    0.00682
 51 H     0.02143   -0.01117   -0.01454
 52 H    -0.03143   -0.22809   -0.18540
 53 H     0.00220   -0.00110    0.00151
 54 H    -0.01944    0.00314   -0.00367
 55 H     0.00105   -0.01306    0.00615
 56 H    -0.00062    0.01056    0.04913
 57 H    -0.00142    0.00009    0.00580
 58 H    -0.01123   -0.00961   -0.00501
 59 H     0.00036    0.00280    0.00334
 60 H     0.00688   -0.01628   -0.00000
 61 H    -0.00554   -0.00198    0.00041
 62 H    -0.00033   -0.00050    0.00109
 63 H    -0.00974   -0.02189   -0.00155
 64 H    -0.00648   -0.01487    0.00997
 65 O    -0.00911    0.01378   -0.00948
 66 O     0.01653   -0.01285   -0.00080
 67 O     0.00232    0.00030    0.00517
 68 O     0.00641   -0.00768   -0.00751
 69 O    -0.01010    0.00025   -0.00024
 70 O     0.00342   -0.01967    0.00711
 71 O     0.00159   -0.00343    0.00415
 72 O     0.00305   -0.02856   -0.00532

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.194161    1.494508   14.210022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461952    3.708573   14.188117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743353    1.492916   14.206232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027919    3.713540   14.200890    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340510    4.455725   16.285752    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051728    2.230462   16.311111    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746876    4.446568   16.356889    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495016    2.268032   16.371864    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746250    5.920673   14.212359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032423    8.159218   14.189173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312951    5.932379   14.198961    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600841    8.162665   14.190217    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614132    6.687298   16.286562    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326994    8.908973   16.288433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043174    6.685558   16.283520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310124    1.487505   14.198041    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606835    3.709143   14.197105    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188200    4.460076   16.293733    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615401    2.227061   16.280460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179558    5.931599   14.197242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462267    8.156375   14.185121    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753177    8.908475   16.267411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464392    6.694209   16.287074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191883    8.920275   16.271548    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299802    1.226099   20.052230    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119346    2.083672   19.068218    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851266    2.092808   20.851867    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876395    4.281291   19.968429    ( 0.0000,  0.0000,  0.0000)
  52 H      3.467757    3.825725   17.804920    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628453    3.569967   20.086133    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962913    4.680620   19.029146    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495986    1.289935   20.743036    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218011    3.410266   20.186324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434972    5.905522   20.793284    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736046    6.663151   20.968919    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792855    8.695866   20.036837    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987817    8.792842   19.009580    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609026    7.834826   20.444673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970473    8.471891   18.971089    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696921    5.642170   20.417611    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609691    7.230232   20.552271    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475839    2.105448   19.989216    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843961    4.238747   19.700876    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100921    8.687599   19.927709    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876798    2.164036   21.048105    ( 0.0000,  0.0000,  0.0000)
  69 O      0.040716    6.782526   21.072835    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813767    8.716206   19.979239    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099735    4.466534   19.985257    ( 0.0000,  0.0000,  0.0000)
  72 O      5.146763    6.436276   20.834030    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:09  -3.57   +inf  -265.896360    3             
iter:   2  10:31:12  -4.91  -3.25  -265.890933    3             
iter:   3  10:32:15  -4.97  -3.43  -265.889314    3             
iter:   4  10:33:18  -5.12  -3.42  -265.888049    3             
iter:   5  10:34:22  -5.25  -3.64  -265.887401    3             
iter:   6  10:35:25  -5.70  -3.82  -265.887107    2             
iter:   7  10:36:28  -5.63  -3.99  -265.887337    2             
iter:   8  10:37:32  -6.42  -4.13  -265.887114    2             
iter:   9  10:38:35  -5.96  -4.30  -265.887089    2             
iter:  10  10:39:38  -7.13  -4.48  -265.887082    2             
iter:  11  10:40:42  -7.15  -4.63  -265.887042    2             
iter:  12  10:41:45  -7.81  -4.73  -265.887037    2             

Converged after 12 iterations.

Dipole moment: (28.327661, 26.791309, -0.943021) |e|*Ang

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

Kinetic:       -612.968679
Potential:     +459.978969
External:        +0.000000
XC:            -123.527090
Entropy (-ST):   -0.550678
Local:          +10.905102
--------------------------
Free energy:   -266.162376
Extrapolated:  -265.887037

Fermi level: -3.10086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37483    0.23483
  0   295     -3.26867    0.21066
  0   296     -3.24169    0.20087
  0   297     -3.11995    0.13689

  1   294     -3.48361    0.24467
  1   295     -3.37482    0.23483
  1   296     -3.32461    0.22589
  1   297     -3.19750    0.18110



Forces in eV/Ang:
  0 Cu    0.00486    0.00553    0.04085
  1 Cu    0.00449   -0.00616    0.04870
  2 Cu   -0.01507   -0.00066    0.04420
  3 Cu   -0.00535   -0.00363    0.05104
  4 Cu    0.02359   -0.01669   -0.03119
  5 Cu    0.00888    0.01609   -0.01699
  6 Cu    0.01072    0.01738   -0.01347
  7 Cu   -0.00186    0.01338   -0.01080
  8 Cu    0.00349    0.01013    0.00891
  9 Cu    0.00189    0.00330    0.00619
 10 Cu    0.00019    0.00601    0.00442
 11 Cu   -0.00113    0.00157    0.00232
 12 Cu    0.00202    0.01300   -0.00192
 13 Cu   -0.00333    0.01786    0.02503
 14 Cu    0.01900    0.01276    0.01522
 15 Cu    0.00792    0.01948    0.04020
 16 Cu   -0.00615    0.00678    0.04316
 17 Cu   -0.00058    0.01626    0.03240
 18 Cu    0.00022    0.00232    0.04866
 19 Cu    0.00852    0.00473    0.04228
 20 Cu    0.01082   -0.00912   -0.02210
 21 Cu    0.00570    0.01305   -0.03515
 22 Cu    0.00443    0.00317   -0.00131
 23 Cu   -0.00087   -0.00274    0.01316
 24 Cu    0.00033    0.00797    0.00111
 25 Cu   -0.00117    0.00469    0.00008
 26 Cu   -0.00041    0.00920    0.00084
 27 Cu   -0.00080    0.01260   -0.00236
 28 Cu   -0.00113    0.01503   -0.00132
 29 Cu   -0.00276    0.01038   -0.00269
 30 Cu    0.01097   -0.00320    0.05103
 31 Cu    0.00192   -0.01441    0.02633
 32 Cu    0.02507    0.01646    0.04354
 33 Cu   -0.00397   -0.00903   -0.04543
 34 Cu   -0.00273    0.00764    0.00975
 35 Cu   -0.00183    0.00087   -0.00121
 36 Cu   -0.00449    0.01265   -0.00616
 37 Cu    0.00149    0.00858   -0.00044
 38 Cu    0.00589    0.00448    0.05452
 39 Cu   -0.00766    0.00022    0.04652
 40 Cu    0.00290   -0.01023   -0.02747
 41 Cu    0.01675   -0.02884   -0.02098
 42 Cu    0.01539    0.02503   -0.04455
 43 Cu   -0.00076    0.00452   -0.00135
 44 Cu    0.00035    0.00999    0.00030
 45 Cu    0.00120    0.00844    0.00137
 46 Cu   -0.00022    0.00892   -0.00762
 47 Cu    0.00134    0.01474    0.00145
 48 H    -0.01494    0.01683    0.00115
 49 H    -0.01598   -0.00097   -0.04221
 50 H     0.01954   -0.00841    0.00395
 51 H     0.01814   -0.00834   -0.01650
 52 H    -0.03137   -0.22730   -0.21448
 53 H     0.00110   -0.00352    0.00066
 54 H    -0.01713   -0.00149    0.01438
 55 H     0.00659   -0.00212    0.00840
 56 H     0.00376    0.01553    0.04706
 57 H    -0.00331    0.00174    0.00431
 58 H    -0.00903   -0.01290   -0.00640
 59 H     0.00447    0.00371    0.00265
 60 H     0.00634   -0.01025    0.01324
 61 H    -0.00487   -0.00362    0.00281
 62 H     0.00080    0.00180    0.00213
 63 H    -0.01173   -0.02465   -0.00270
 64 H     0.00023   -0.02686    0.01426
 65 O     0.03648   -0.01579    0.05093
 66 O     0.03084   -0.01747    0.00198
 67 O    -0.00322    0.00124    0.00360
 68 O    -0.01917   -0.01911   -0.02001
 69 O    -0.00799    0.00403   -0.00232
 70 O     0.00072   -0.02276   -0.00544
 71 O    -0.00075    0.00820   -0.01737
 72 O    -0.00089   -0.01242   -0.00655

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195278    1.496661   14.211861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461779    3.709907   14.190358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743165    1.494195   14.207500    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027408    3.714300   14.201082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337591    4.458335   16.286079    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049716    2.235272   16.317117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745315    4.446756   16.366111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496645    2.274000   16.382031    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745699    5.920091   14.215267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032284    8.160430   14.189140    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312708    5.933559   14.199227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601045    8.164414   14.190422    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612882    6.690697   16.286282    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326212    8.912021   16.288518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.041506    6.687313   16.283358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308981    1.489079   14.199929    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604872    3.709612   14.195714    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181660    4.463588   16.287854    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615328    2.229708   16.280872    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179150    5.933345   14.196142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462295    8.158383   14.184694    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752880    8.910570   16.267732    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462853    6.696101   16.285404    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192461    8.923908   16.271947    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297409    1.227222   20.053887    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124880    2.084351   19.062221    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848883    2.096156   20.849927    ( 0.0000,  0.0000,  0.0000)
  51 H      2.875640    4.277302   19.955746    ( 0.0000,  0.0000,  0.0000)
  52 H      3.516731    3.761098   17.803820    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629027    3.568634   20.086294    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957613    4.681155   19.029986    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494430    1.292323   20.743752    ( 0.0000,  0.0000,  0.0000)
  56 H      4.216384    3.408346   20.185158    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434095    5.904759   20.795700    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733977    6.660076   20.968366    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794423    8.695356   20.037730    ( 0.0000,  0.0000,  0.0000)
  60 H      3.988489    8.784448   19.009430    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608958    7.836592   20.443690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970600    8.472466   18.971310    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694832    5.637802   20.411458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608356    7.225169   20.553651    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475107    2.104910   19.990431    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844389    4.232035   19.689309    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101282    8.687920   19.928122    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873428    2.165649   21.048935    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038120    6.781781   21.072635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815056    8.715085   19.979330    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101221    4.465180   19.983611    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143729    6.429806   20.833117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:58  -3.40   +inf  -265.916390    3             
iter:   2  10:46:01  -4.60  -3.18  -265.909163    3             
iter:   3  10:47:05  -4.98  -3.23  -265.907137    3             
iter:   4  10:48:08  -4.88  -3.32  -265.904121    3             
iter:   5  10:49:11  -4.98  -3.55  -265.903257    3             
iter:   6  10:50:14  -5.67  -3.72  -265.902772    2             
iter:   7  10:51:18  -5.35  -3.89  -265.903106    2             
iter:   8  10:52:21  -6.38  -4.05  -265.902935    2             
iter:   9  10:53:24  -5.70  -4.05  -265.902700    2             
iter:  10  10:54:27  -7.16  -4.31  -265.902696    2             
iter:  11  10:55:31  -7.02  -4.39  -265.902656    2             
iter:  12  10:56:34  -6.96  -4.53  -265.902646    2             
iter:  13  10:57:37  -7.29  -4.68  -265.902645    2             
iter:  14  10:58:40  -7.82  -4.96  -265.902644    2             

Converged after 14 iterations.

Dipole moment: (28.571898, 26.601571, -0.938484) |e|*Ang

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

Kinetic:       -613.444669
Potential:     +460.332973
External:        +0.000000
XC:            -123.420561
Entropy (-ST):   -0.550627
Local:          +10.904927
--------------------------
Free energy:   -266.177958
Extrapolated:  -265.902644

Fermi level: -3.09721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37067    0.23476
  0   295     -3.26568    0.21088
  0   296     -3.23882    0.20118
  0   297     -3.11671    0.13715

  1   294     -3.48153    0.24476
  1   295     -3.37014    0.23468
  1   296     -3.32058    0.22581
  1   297     -3.19650    0.18242



Forces in eV/Ang:
  0 Cu    0.00418    0.00628    0.04145
  1 Cu    0.00433   -0.00629    0.04890
  2 Cu   -0.01362   -0.00043    0.04401
  3 Cu   -0.00486   -0.00387    0.05122
  4 Cu    0.02042   -0.01545   -0.02498
  5 Cu    0.00885    0.01897   -0.01651
  6 Cu    0.00913    0.01490   -0.01644
  7 Cu   -0.00181    0.01483   -0.00996
  8 Cu    0.00353    0.01069    0.00808
  9 Cu    0.00004    0.00280    0.00740
 10 Cu   -0.00083    0.00497    0.00211
 11 Cu   -0.00072    0.00086   -0.00016
 12 Cu    0.00582    0.01772   -0.00070
 13 Cu   -0.01262    0.02274    0.03949
 14 Cu    0.02496    0.01344    0.01517
 15 Cu    0.00744    0.01327    0.04152
 16 Cu   -0.00623    0.00640    0.04329
 17 Cu   -0.00033    0.01559    0.03315
 18 Cu    0.00009    0.00212    0.04873
 19 Cu    0.00844    0.00410    0.04190
 20 Cu    0.01077   -0.00815   -0.02115
 21 Cu    0.00263    0.01501   -0.03132
 22 Cu    0.00383    0.00494   -0.00254
 23 Cu   -0.00269   -0.00080    0.01423
 24 Cu   -0.00101    0.00783    0.00175
 25 Cu   -0.00089    0.00618   -0.00040
 26 Cu   -0.00016    0.00937    0.00101
 27 Cu   -0.00000    0.01357   -0.00013
 28 Cu   -0.00153    0.01268   -0.00187
 29 Cu   -0.00323    0.01383   -0.00073
 30 Cu    0.01021   -0.00259    0.04957
 31 Cu    0.00163   -0.01380    0.02589
 32 Cu    0.02438    0.01979    0.05075
 33 Cu   -0.00153   -0.00803   -0.04094
 34 Cu   -0.00445    0.00874    0.00981
 35 Cu   -0.00179    0.00185   -0.00143
 36 Cu   -0.00503    0.01608   -0.00746
 37 Cu    0.00317    0.00855   -0.00156
 38 Cu    0.00624    0.00461    0.05298
 39 Cu   -0.00780   -0.00012    0.04544
 40 Cu    0.00340   -0.00771   -0.02789
 41 Cu    0.01650   -0.03138   -0.01439
 42 Cu    0.01832    0.02403   -0.04106
 43 Cu   -0.00110    0.00583   -0.00043
 44 Cu   -0.00019    0.00970    0.00105
 45 Cu   -0.00063    0.00433    0.00085
 46 Cu   -0.00219    0.00890   -0.00658
 47 Cu    0.00006    0.01140    0.00290
 48 H     0.02194   -0.03552    0.00906
 49 H     0.04449    0.00431    0.13483
 50 H    -0.03221   -0.00795    0.01470
 51 H     0.03926   -0.00672   -0.03125
 52 H    -0.03284   -0.22361   -0.25802
 53 H     0.01300    0.01306   -0.00068
 54 H    -0.02325    0.00922   -0.03003
 55 H    -0.01123   -0.04717   -0.01023
 56 H     0.01145    0.01185    0.04095
 57 H    -0.00462    0.00800    0.00423
 58 H    -0.00448   -0.01244   -0.00668
 59 H     0.00360    0.00185    0.00023
 60 H     0.00965   -0.00340   -0.00417
 61 H    -0.00223   -0.00142    0.00186
 62 H     0.00273    0.00343    0.00739
 63 H    -0.00641   -0.01474    0.00132
 64 H    -0.01140   -0.01232    0.00786
 65 O    -0.07304    0.04442   -0.15044
 66 O     0.01011   -0.00684   -0.02108
 67 O    -0.00736   -0.00982   -0.00179
 68 O     0.06388    0.02567   -0.01543
 69 O    -0.00933   -0.00639   -0.00268
 70 O    -0.00419   -0.03182    0.01887
 71 O    -0.00865   -0.01707    0.03502
 72 O     0.00538   -0.04036   -0.00420

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H  HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196398    1.499345   14.214043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461428    3.711399   14.193393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742877    1.495652   14.208758    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026635    3.715112   14.201249    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334113    4.461852   16.286580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046275    2.241586   16.325803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743779    4.446804   16.377424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498147    2.280108   16.393917    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744839    5.919302   14.219081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031949    8.161967   14.189278    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312241    5.935062   14.199533    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601130    8.166695   14.190698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611187    6.694895   16.286092    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325030    8.915870   16.288581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039179    6.689555   16.283303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307307    1.491178   14.202552    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602309    3.710127   14.194053    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173448    4.468109   16.280411    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615201    2.232882   16.281270    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178541    5.935552   14.194778    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462226    8.160880   14.184392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752342    8.912665   16.268177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460828    6.697941   16.283570    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192749    8.927977   16.272579    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295907    1.226578   20.056275    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133720    2.085483   19.063158    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844024    2.100225   20.848328    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876142    4.272439   19.939061    ( 0.0000,  0.0000,  0.0000)
  52 H      3.580879    3.686595   17.801126    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630583    3.567850   20.086276    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950600    4.682300   19.029009    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491629    1.293163   20.743800    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215095    3.405892   20.183705    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432962    5.904276   20.798415    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731833    6.656098   20.967501    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796449    8.695026   20.038661    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989783    8.775470   19.008937    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609120    7.838879   20.442485    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970988    8.473556   18.971861    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692637    5.633089   20.404126    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606238    7.219501   20.555311    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469831    2.106944   19.983254    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844393    4.223530   19.672841    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101338    8.687912   19.928430    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872852    2.170083   21.048419    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034980    6.780451   21.072390    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816359    8.712564   19.980505    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102734    4.462597   19.983651    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140366    6.420926   20.832130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:21  -3.18   +inf  -265.964035    3             
iter:   2  11:01:24  -3.98  -2.89  -265.943990    3             
iter:   3  11:02:28  -4.57  -2.96  -265.928714    3             
iter:   4  11:03:31  -4.65  -3.18  -265.922594    3             
iter:   5  11:04:34  -4.68  -3.41  -265.920814    3             
iter:   6  11:05:38  -5.38  -3.53  -265.920002    3             
iter:   7  11:06:41  -5.15  -3.71  -265.920255    3             
iter:   8  11:07:45  -6.02  -3.90  -265.920135    2             
iter:   9  11:08:48  -5.57  -3.87  -265.919810    2             
iter:  10  11:09:52  -6.90  -4.17  -265.919702    2             
iter:  11  11:10:55  -6.41  -4.27  -265.919604    3             
iter:  12  11:11:59  -7.16  -4.38  -265.919610    2             
iter:  13  11:13:02  -7.94  -4.59  -265.919616    2             

Converged after 13 iterations.

Dipole moment: (28.844575, 26.390709, -0.928333) |e|*Ang

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

Kinetic:       -613.392923
Potential:     +460.273303
External:        +0.000000
XC:            -123.429653
Entropy (-ST):   -0.550527
Local:          +10.904921
--------------------------
Free energy:   -266.194880
Extrapolated:  -265.919616

Fermi level: -3.08892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36183    0.23468
  0   295     -3.25849    0.21124
  0   296     -3.23099    0.20136
  0   297     -3.10880    0.13739

  1   294     -3.47496    0.24484
  1   295     -3.36090    0.23455
  1   296     -3.31204    0.22575
  1   297     -3.19235    0.18444



Forces in eV/Ang:
  0 Cu    0.00309    0.00611    0.04278
  1 Cu    0.00497   -0.00631    0.04955
  2 Cu   -0.01219   -0.00186    0.04431
  3 Cu   -0.00467   -0.00433    0.05198
  4 Cu    0.01617   -0.01256   -0.01685
  5 Cu    0.00749    0.02104   -0.01642
  6 Cu    0.00821    0.01195   -0.01966
  7 Cu    0.00025    0.01539   -0.00935
  8 Cu    0.00439    0.00954    0.00455
  9 Cu    0.00253   -0.00050    0.00864
 10 Cu   -0.00032    0.00591    0.00431
 11 Cu   -0.00002   -0.00064    0.00281
 12 Cu    0.00685    0.01490   -0.00256
 13 Cu   -0.01389    0.02380    0.04765
 14 Cu    0.02180    0.01825    0.02100
 15 Cu   -0.00171    0.00296    0.03145
 16 Cu   -0.00552    0.00693    0.04442
 17 Cu    0.00014    0.01461    0.03500
 18 Cu    0.00017    0.00298    0.04956
 19 Cu    0.00932    0.00321    0.04252
 20 Cu    0.01155   -0.00790   -0.01963
 21 Cu   -0.00012    0.01898   -0.02576
 22 Cu    0.00269    0.00850   -0.00400
 23 Cu   -0.00064   -0.00039    0.00864
 24 Cu   -0.00088    0.00762   -0.00064
 25 Cu   -0.00108    0.00666   -0.00328
 26 Cu   -0.00069    0.00781   -0.00313
 27 Cu   -0.00411    0.01572   -0.00050
 28 Cu   -0.00475    0.01776    0.00034
 29 Cu   -0.00014    0.01408    0.00112
 30 Cu    0.00985   -0.00295    0.04870
 31 Cu    0.00082   -0.01252    0.02653
 32 Cu    0.02242    0.02322    0.05942
 33 Cu    0.00042   -0.00548   -0.03532
 34 Cu   -0.00909    0.01128    0.01188
 35 Cu   -0.00563    0.00322   -0.00414
 36 Cu    0.00793    0.00829    0.00877
 37 Cu   -0.00084    0.00906   -0.00473
 38 Cu    0.00565    0.00610    0.05203
 39 Cu   -0.00908   -0.00020    0.04512
 40 Cu    0.00262   -0.00546   -0.02874
 41 Cu    0.01635   -0.03589   -0.00619
 42 Cu    0.02109    0.02332   -0.03632
 43 Cu   -0.00419    0.00828   -0.00760
 44 Cu   -0.00160    0.01011   -0.00195
 45 Cu   -0.00002    0.00816    0.00038
 46 Cu   -0.00131    0.00387   -0.00137
 47 Cu   -0.00183    0.01261    0.00281
 48 H    -0.06584    0.09981   -0.01662
 49 H    -0.15012   -0.01108   -0.38357
 50 H     0.12402   -0.01683   -0.02398
 51 H     0.01033   -0.00518   -0.04238
 52 H    -0.03148   -0.21939   -0.32527
 53 H    -0.01502   -0.03129    0.00321
 54 H    -0.00424   -0.01883    0.09494
 55 H     0.04733    0.08199    0.02979
 56 H     0.00860    0.04551    0.00551
 57 H     0.00442   -0.01378   -0.00099
 58 H    -0.01000   -0.01593   -0.00783
 59 H    -0.01168   -0.00197    0.00273
 60 H     0.00427   -0.00450    0.04352
 61 H    -0.00910   -0.01087    0.00676
 62 H    -0.00183   -0.00092   -0.01760
 63 H    -0.02019   -0.04467   -0.01748
 64 H     0.01015   -0.05228    0.02021
 65 O     0.25531   -0.11533    0.46578
 66 O     0.07274   -0.02174   -0.09035
 67 O    -0.00387    0.02244    0.02893
 68 O    -0.18105   -0.11772   -0.01315
 69 O    -0.00867    0.02248    0.00098
 70 O     0.02532   -0.00509   -0.02952
 71 O     0.00027    0.07687   -0.11184
 72 O    -0.00666    0.02031    0.00200

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196400    1.499425   14.214065    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461415    3.711388   14.193563    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742864    1.495689   14.208774    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026590    3.715103   14.201273    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334005    4.461979   16.286601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045977    2.241872   16.326393    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743730    4.446786   16.377864    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498013    2.280000   16.394089    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744800    5.919263   14.219186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031910    8.162020   14.189288    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312193    5.935123   14.199513    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601099    8.166774   14.190670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611049    6.695060   16.286110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324915    8.916070   16.288606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039083    6.689637   16.283346    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307155    1.491298   14.202712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602152    3.710149   14.193977    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173267    4.468214   16.280290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615147    2.232982   16.281242    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178468    5.935663   14.194649    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462191    8.160965   14.184390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752300    8.912690   16.268201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460743    6.697856   16.283606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192665    8.928054   16.272627    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295154    1.227646   20.056156    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132349    2.085415   19.059122    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845156    2.100291   20.848029    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876075    4.272260   19.938153    ( 0.0000,  0.0000,  0.0000)
  52 H      3.584057    3.685156   17.800496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630481    3.567494   20.086281    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950477    4.682125   19.029956    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491985    1.294210   20.744134    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215133    3.406093   20.183295    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433006    5.904105   20.798420    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731765    6.655893   20.967434    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796390    8.695029   20.038696    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989850    8.775354   19.009360    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609104    7.838897   20.442485    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970992    8.473616   18.971666    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692493    5.632745   20.403689    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606298    7.218997   20.555478    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472336    2.105791   19.988004    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844944    4.222993   19.671183    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101321    8.688190   19.928724    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870841    2.169183   21.048150    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034893    6.780626   21.072421    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816667    8.712589   19.980220    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102847    4.463329   19.982449    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140165    6.421066   20.832180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:16  -4.70   +inf  -265.925057    3             
iter:   2  11:17:19  -5.68  -3.68  -265.924472    3             
iter:   3  11:18:22  -6.10  -3.73  -265.924059    2             
iter:   4  11:19:26  -5.35  -3.88  -265.923602    3             
iter:   5  11:20:29  -5.99  -3.96  -265.923373    3             
iter:   6  11:21:33  -6.04  -4.24  -265.923355    2             
iter:   7  11:22:36  -6.63  -4.44  -265.923306    2             
iter:   8  11:23:40  -6.81  -4.49  -265.923272    2             
iter:   9  11:24:43  -7.09  -4.67  -265.923280    2             
iter:  10  11:25:47  -8.56  -4.89  -265.923279    2             

Converged after 10 iterations.

Dipole moment: (28.880768, 26.381312, -0.929624) |e|*Ang

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

Kinetic:       -613.687551
Potential:     +460.493071
External:        +0.000000
XC:            -123.347728
Entropy (-ST):   -0.550501
Local:          +10.894180
--------------------------
Free energy:   -266.198529
Extrapolated:  -265.923279

Fermi level: -3.09011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36307    0.23469
  0   295     -3.25970    0.21125
  0   296     -3.23226    0.20140
  0   297     -3.11008    0.13744

  1   294     -3.47612    0.24484
  1   295     -3.36212    0.23455
  1   296     -3.31321    0.22575
  1   297     -3.19361    0.18448



Forces in eV/Ang:
  0 Cu    0.00311    0.00592    0.04233
  1 Cu    0.00494   -0.00632    0.04901
  2 Cu   -0.01227   -0.00195    0.04384
  3 Cu   -0.00475   -0.00421    0.05145
  4 Cu    0.01646   -0.01262   -0.01597
  5 Cu    0.00753    0.02154   -0.01598
  6 Cu    0.00766    0.01211   -0.01912
  7 Cu    0.00031    0.01577   -0.00884
  8 Cu    0.00255    0.00977    0.00513
  9 Cu    0.00123    0.00088    0.00987
 10 Cu    0.00026    0.00499    0.00263
 11 Cu    0.00045   -0.00045    0.00089
 12 Cu    0.00719    0.01760   -0.00065
 13 Cu   -0.02299    0.02998    0.05867
 14 Cu    0.03099    0.01812    0.00693
 15 Cu    0.00399    0.00223    0.03249
 16 Cu   -0.00541    0.00711    0.04410
 17 Cu    0.00011    0.01463    0.03469
 18 Cu    0.00013    0.00307    0.04905
 19 Cu    0.00924    0.00321    0.04174
 20 Cu    0.01131   -0.00747   -0.02025
 21 Cu   -0.00014    0.01828   -0.02595
 22 Cu    0.00237    0.00815   -0.00477
 23 Cu   -0.00136   -0.00065    0.01091
 24 Cu   -0.00076    0.00810    0.00106
 25 Cu   -0.00106    0.00587   -0.00195
 26 Cu   -0.00114    0.00908   -0.00155
 27 Cu   -0.00164    0.01354   -0.00032
 28 Cu   -0.00433    0.01381   -0.00108
 29 Cu   -0.00227    0.01424    0.00090
 30 Cu    0.00992   -0.00317    0.04794
 31 Cu    0.00096   -0.01266    0.02593
 32 Cu    0.02221    0.02355    0.05902
 33 Cu    0.00044   -0.00559   -0.03527
 34 Cu   -0.00791    0.01073    0.01093
 35 Cu   -0.00428    0.00303   -0.00271
 36 Cu    0.00478    0.01222   -0.00055
 37 Cu    0.00213    0.00971    0.00394
 38 Cu    0.00560    0.00622    0.05132
 39 Cu   -0.00897   -0.00021    0.04438
 40 Cu    0.00254   -0.00512   -0.02963
 41 Cu    0.01660   -0.03561   -0.00696
 42 Cu    0.02128    0.02300   -0.03699
 43 Cu   -0.00335    0.00643   -0.00350
 44 Cu   -0.00140    0.01006   -0.00066
 45 Cu   -0.00099    0.00371   -0.00139
 46 Cu   -0.00099    0.00399   -0.00244
 47 Cu   -0.00107    0.00971    0.00420
 48 H     0.00165   -0.00272    0.00037
 49 H    -0.00671    0.00026    0.01338
 50 H     0.00676   -0.01050    0.00126
 51 H     0.03805   -0.00529   -0.05076
 52 H    -0.03377   -0.21945   -0.31787
 53 H     0.00561    0.00352    0.00021
 54 H    -0.01864    0.00221    0.00404
 55 H     0.00727   -0.01073   -0.00305
 56 H     0.01248    0.03634    0.00369
 57 H    -0.00088    0.00029    0.00244
 58 H    -0.00751   -0.01355   -0.00688
 59 H     0.00057   -0.00277    0.00131
 60 H     0.00867   -0.00107    0.01386
 61 H    -0.00616   -0.00545    0.00420
 62 H     0.00132    0.00381    0.00642
 63 H    -0.00860   -0.02393   -0.00685
 64 H    -0.00424   -0.02777    0.01165
 65 O     0.01479    0.00039   -0.00817
 66 O     0.02282   -0.02164   -0.13558
 67 O    -0.00628   -0.00571    0.00140
 68 O     0.00134   -0.00842   -0.01038
 69 O    -0.00506   -0.00882    0.00320
 70 O    -0.00160   -0.03126    0.00425
 71 O    -0.01127    0.01079   -0.00013
 72 O    -0.00697   -0.01885   -0.00258

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196378    1.499612   14.214126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461367    3.711383   14.193966    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742843    1.495763   14.208789    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026496    3.715086   14.201300    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333772    4.462311   16.286674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045170    2.242616   16.327902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743764    4.446756   16.378662    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497794    2.279762   16.394516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744700    5.919172   14.219458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031823    8.162149   14.189335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312085    5.935252   14.199485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601022    8.166975   14.190628    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610772    6.695408   16.286151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324658    8.916473   16.288642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038834    6.689832   16.283440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306825    1.491566   14.203067    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601816    3.710195   14.193826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172822    4.468511   16.279891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615067    2.233221   16.281298    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178314    5.935890   14.194412    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462115    8.161160   14.184403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752192    8.912687   16.268231    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460555    6.697669   16.283670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192487    8.928193   16.272756    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294393    1.228633   20.056121    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131238    2.085420   19.055520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846091    2.100520   20.847699    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876318    4.271853   19.935970    ( 0.0000,  0.0000,  0.0000)
  52 H      3.591153    3.681795   17.799009    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630538    3.567176   20.086251    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949993    4.682022   19.030831    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492238    1.295281   20.744427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215275    3.406440   20.182343    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433035    5.903908   20.798478    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731645    6.655455   20.967293    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796423    8.695023   20.038757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990068    8.775142   19.009916    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609107    7.839010   20.442451    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971044    8.473821   18.971562    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692315    5.632228   20.402839    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606239    7.218170   20.555745    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474666    2.104791   19.992159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845517    4.221773   19.666763    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101246    8.688427   19.929008    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868829    2.168660   21.047582    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034739    6.780592   21.072524    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816993    8.712266   19.980041    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102934    4.464067   19.981291    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139705    6.420864   20.832233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:49  -4.66   +inf  -265.924412    3             
iter:   2  11:28:53  -5.88  -3.75  -265.924028    3             
iter:   3  11:29:56  -6.08  -3.81  -265.923832    3             
iter:   4  11:31:00  -5.42  -3.81  -265.923438    3             
iter:   5  11:32:03  -6.05  -3.97  -265.923225    3             
iter:   6  11:33:07  -6.21  -4.25  -265.923197    2             
iter:   7  11:34:10  -6.72  -4.46  -265.923136    2             
iter:   8  11:35:13  -7.08  -4.52  -265.923122    2             
iter:   9  11:36:17  -7.16  -4.66  -265.923139    2             
iter:  10  11:37:20  -8.58  -4.90  -265.923137    2             

Converged after 10 iterations.

Dipole moment: (28.928997, 26.372723, -0.929571) |e|*Ang

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

Kinetic:       -613.970727
Potential:     +460.698300
External:        +0.000000
XC:            -123.272909
Entropy (-ST):   -0.550470
Local:          +10.897433
--------------------------
Free energy:   -266.198373
Extrapolated:  -265.923137

Fermi level: -3.08998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36295    0.23469
  0   295     -3.25970    0.21129
  0   296     -3.23231    0.20146
  0   297     -3.11010    0.13753

  1   294     -3.47608    0.24485
  1   295     -3.36198    0.23455
  1   296     -3.31310    0.22575
  1   297     -3.19377    0.18461



Forces in eV/Ang:
  0 Cu    0.00301    0.00578    0.04249
  1 Cu    0.00495   -0.00620    0.04922
  2 Cu   -0.01209   -0.00205    0.04403
  3 Cu   -0.00467   -0.00410    0.05168
  4 Cu    0.01593   -0.01228   -0.01526
  5 Cu    0.00746    0.02169   -0.01598
  6 Cu    0.00748    0.01166   -0.01929
  7 Cu    0.00058    0.01579   -0.00869
  8 Cu    0.00143    0.00931    0.00541
  9 Cu    0.00055    0.00138    0.00901
 10 Cu    0.00054    0.00493    0.00353
 11 Cu    0.00088   -0.00051    0.00092
 12 Cu    0.00828    0.01642   -0.00012
 13 Cu   -0.02023    0.02884    0.05773
 14 Cu    0.03005    0.02296   -0.00451
 15 Cu    0.00191    0.00249    0.03053
 16 Cu   -0.00548    0.00710    0.04432
 17 Cu    0.00019    0.01453    0.03487
 18 Cu    0.00011    0.00313    0.04943
 19 Cu    0.00910    0.00307    0.04200
 20 Cu    0.01108   -0.00736   -0.02028
 21 Cu   -0.00060    0.01849   -0.02564
 22 Cu    0.00226    0.00828   -0.00524
 23 Cu   -0.00162   -0.00011    0.00992
 24 Cu   -0.00036    0.00805    0.00091
 25 Cu   -0.00090    0.00576   -0.00149
 26 Cu   -0.00127    0.00961   -0.00068
 27 Cu   -0.00122    0.01357    0.00007
 28 Cu   -0.00368    0.01479    0.00001
 29 Cu   -0.00128    0.01460    0.00128
 30 Cu    0.00985   -0.00316    0.04808
 31 Cu    0.00087   -0.01257    0.02615
 32 Cu    0.02173    0.02401    0.05997
 33 Cu    0.00076   -0.00522   -0.03460
 34 Cu   -0.00724    0.01040    0.01146
 35 Cu   -0.00348    0.00282   -0.00184
 36 Cu    0.00445    0.01088    0.00008
 37 Cu    0.00091    0.00940    0.00583
 38 Cu    0.00574    0.00635    0.05134
 39 Cu   -0.00889   -0.00029    0.04451
 40 Cu    0.00263   -0.00478   -0.02993
 41 Cu    0.01656   -0.03594   -0.00637
 42 Cu    0.02166    0.02259   -0.03635
 43 Cu   -0.00309    0.00573   -0.00229
 44 Cu   -0.00178    0.00958   -0.00034
 45 Cu   -0.00113    0.00431   -0.00057
 46 Cu   -0.00179    0.00522   -0.00237
 47 Cu   -0.00180    0.00992    0.00451
 48 H     0.06450   -0.09630    0.01957
 49 H     0.11448    0.00990    0.34235
 50 H    -0.10027   -0.00509    0.02504
 51 H     0.06684   -0.00388   -0.06786
 52 H    -0.03283   -0.22517   -0.30818
 53 H     0.02580    0.03273   -0.00094
 54 H    -0.03233    0.02399   -0.08260
 55 H    -0.03199   -0.09625   -0.03331
 56 H     0.01240    0.03598   -0.00755
 57 H    -0.00338    0.00932    0.00442
 58 H    -0.00446   -0.01122   -0.00588
 59 H     0.01030   -0.00321   -0.00011
 60 H     0.01370    0.00039   -0.01659
 61 H    -0.00366   -0.00151    0.00186
 62 H     0.00427    0.00605    0.02211
 63 H     0.00170   -0.00526    0.00037
 64 H    -0.02149   -0.00214    0.00241
 65 O    -0.18609    0.10282   -0.36695
 66 O    -0.00887   -0.01998   -0.14154
 67 O    -0.00403   -0.02064   -0.01615
 68 O     0.15097    0.07839    0.00061
 69 O    -0.00676   -0.02057    0.00062
 70 O    -0.02054   -0.03427    0.03475
 71 O    -0.01299   -0.04528    0.09290
 72 O    -0.00091   -0.06809   -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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196372    1.499632   14.214135    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461359    3.711385   14.194008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742842    1.495770   14.208792    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026488    3.715085   14.201301    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333752    4.462347   16.286685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045083    2.242699   16.328074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743780    4.446769   16.378701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497773    2.279743   16.394565    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744688    5.919164   14.219487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031816    8.162164   14.189341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312074    5.935265   14.199485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601014    8.167000   14.190627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610747    6.695444   16.286157    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324633    8.916516   16.288647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038809    6.689855   16.283450    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306793    1.491593   14.203105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601784    3.710200   14.193814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172775    4.468544   16.279844    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615059    2.233247   16.281317    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178299    5.935911   14.194395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462106    8.161180   14.184407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752179    8.912684   16.268234    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460534    6.697654   16.283675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192467    8.928207   16.272772    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294540    1.228398   20.056182    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131567    2.085456   19.056367    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845804    2.100561   20.847749    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876447    4.271814   19.935688    ( 0.0000,  0.0000,  0.0000)
  52 H      3.591868    3.681400   17.798835    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630616    3.567252   20.086242    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949893    4.682088   19.030614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492127    1.295083   20.744347    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215295    3.406472   20.182215    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433027    5.903924   20.798493    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731643    6.655416   20.967281    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796462    8.695020   20.038759    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990109    8.775128   19.009871    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609116    7.839036   20.442440    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971061    8.473853   18.971614    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692331    5.632235   20.402777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606177    7.218166   20.555744    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474168    2.105059   19.991222    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845453    4.221650   19.666234    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101241    8.688385   19.928967    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869176    2.168928   21.047555    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034720    6.780529   21.072531    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816954    8.712195   19.980132    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102926    4.463938   19.981516    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139672    6.420685   20.832230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:06  -5.68   +inf  -265.924946    2             
iter:   2  11:43:09  -5.81  -3.87  -265.924680    2             
iter:   3  11:44:12  -6.65  -3.94  -265.924376    2             
iter:   4  11:45:15  -6.25  -4.57  -265.924335    2             
iter:   5  11:46:18  -7.14  -4.65  -265.924301    2             
iter:   6  11:47:22  -7.49  -4.76  -265.924301    2             

Converged after 6 iterations.

Dipole moment: (28.929948, 26.371987, -0.928858) |e|*Ang

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

Kinetic:       -613.928783
Potential:     +460.660283
External:        +0.000000
XC:            -123.288692
Entropy (-ST):   -0.550469
Local:          +10.908126
--------------------------
Free energy:   -266.199536
Extrapolated:  -265.924301

Fermi level: -3.08932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36228    0.23469
  0   295     -3.25910    0.21131
  0   296     -3.23165    0.20146
  0   297     -3.10949    0.13756

  1   294     -3.47545    0.24485
  1   295     -3.36132    0.23455
  1   296     -3.31247    0.22576
  1   297     -3.19313    0.18462



Forces in eV/Ang:
  0 Cu    0.00300    0.00633    0.04245
  1 Cu    0.00483   -0.00628    0.04916
  2 Cu   -0.01205   -0.00150    0.04404
  3 Cu   -0.00462   -0.00416    0.05162
  4 Cu    0.01582   -0.01236   -0.01474
  5 Cu    0.00787    0.02191   -0.01569
  6 Cu    0.00701    0.01150   -0.01908
  7 Cu    0.00008    0.01602   -0.00832
  8 Cu    0.00258    0.00932    0.00548
  9 Cu    0.00104    0.00218    0.00949
 10 Cu    0.00011    0.00465    0.00310
 11 Cu   -0.00014    0.00017    0.00051
 12 Cu    0.00819    0.01861   -0.00270
 13 Cu   -0.02310    0.02952    0.05395
 14 Cu    0.03061    0.02391   -0.00566
 15 Cu    0.00256    0.00242    0.02835
 16 Cu   -0.00557    0.00664    0.04434
 17 Cu    0.00020    0.01460    0.03484
 18 Cu    0.00009    0.00266    0.04964
 19 Cu    0.00896    0.00313    0.04210
 20 Cu    0.01072   -0.00727   -0.01983
 21 Cu   -0.00118    0.01824   -0.02475
 22 Cu    0.00229    0.00816   -0.00485
 23 Cu   -0.00216    0.00012    0.01115
 24 Cu   -0.00150    0.00728    0.00139
 25 Cu   -0.00163    0.00617   -0.00098
 26 Cu   -0.00116    0.00898   -0.00039
 27 Cu   -0.00056    0.01287    0.00049
 28 Cu   -0.00476    0.01258   -0.00407
 29 Cu   -0.00247    0.01497    0.00139
 30 Cu    0.00981   -0.00265    0.04806
 31 Cu    0.00094   -0.01270    0.02607
 32 Cu    0.02179    0.02425    0.06013
 33 Cu    0.00128   -0.00533   -0.03435
 34 Cu   -0.00818    0.01023    0.01138
 35 Cu   -0.00301    0.00378   -0.00169
 36 Cu    0.00460    0.01294   -0.00048
 37 Cu    0.00271    0.00995   -0.00651
 38 Cu    0.00584    0.00586    0.05137
 39 Cu   -0.00876   -0.00025    0.04468
 40 Cu    0.00307   -0.00465   -0.02946
 41 Cu    0.01645   -0.03583   -0.00547
 42 Cu    0.02215    0.02234   -0.03539
 43 Cu   -0.00208    0.00586   -0.00136
 44 Cu   -0.00090    0.00875    0.00037
 45 Cu   -0.00139    0.00285   -0.00063
 46 Cu   -0.00145    0.00470   -0.00235
 47 Cu   -0.00076    0.00848    0.00137
 48 H     0.05152   -0.07478    0.01619
 49 H     0.08666    0.00949    0.26961
 50 H    -0.07735   -0.00640    0.02125
 51 H     0.06236   -0.00252   -0.06697
 52 H    -0.03474   -0.22421   -0.30751
 53 H     0.02196    0.02539    0.00023
 54 H    -0.02809    0.01971   -0.06295
 55 H    -0.02373   -0.07675   -0.02652
 56 H     0.01138    0.03737   -0.00975
 57 H    -0.00231    0.00716    0.00334
 58 H    -0.00411   -0.01109   -0.00594
 59 H     0.00724   -0.00355   -0.00001
 60 H     0.01216   -0.00008   -0.01127
 61 H    -0.00352   -0.00227    0.00169
 62 H     0.00388    0.00399    0.01661
 63 H    -0.00026   -0.00792   -0.00174
 64 H    -0.01827   -0.00655    0.00334
 65 O    -0.14708    0.08184   -0.29986
 66 O    -0.00665   -0.02223   -0.14526
 67 O    -0.00651   -0.01331   -0.00897
 68 O     0.12168    0.06104    0.00142
 69 O    -0.00702   -0.01792    0.00042
 70 O    -0.01649   -0.03128    0.03131
 71 O    -0.01227   -0.03451    0.07487
 72 O    -0.00227   -0.05962   -0.00464

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196362    1.499672   14.214152    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461345    3.711391   14.194094    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742839    1.495784   14.208797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026469    3.715083   14.201302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333713    4.462426   16.286699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044897    2.242871   16.328411    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743812    4.446797   16.378776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497733    2.279704   16.394657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744663    5.919148   14.219549    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031796    8.162192   14.189355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312050    5.935292   14.199485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600996    8.167048   14.190627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610698    6.695514   16.286168    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324580    8.916595   16.288645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038755    6.689904   16.283472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306725    1.491649   14.203183    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601721    3.710212   14.193790    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172678    4.468616   16.279747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615048    2.233301   16.281320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178272    5.935953   14.194362    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462091    8.161219   14.184416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752153    8.912675   16.268241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460492    6.697622   16.283684    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192431    8.928230   16.272796    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294800    1.227984   20.056297    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132153    2.085528   19.057874    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845289    2.100641   20.847838    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876694    4.271739   19.935118    ( 0.0000,  0.0000,  0.0000)
  52 H      3.593316    3.680603   17.798487    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630763    3.567385   20.086228    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949701    4.682207   19.030230    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491928    1.294738   20.744204    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215332    3.406542   20.181948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433013    5.903948   20.798518    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731638    6.655338   20.967256    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796532    8.695013   20.038762    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990187    8.775098   19.009795    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609133    7.839086   20.442417    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971092    8.473911   18.971706    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692357    5.632243   20.402646    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606060    7.218146   20.555744    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473272    2.105542   19.989517    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845330    4.221393   19.665152    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101223    8.688323   19.928904    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869797    2.169422   21.047503    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034681    6.780408   21.072545    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816885    8.712059   19.980307    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102911    4.463708   19.981920    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139600    6.420346   20.832224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:23  -5.42   +inf  -265.926514    3             
iter:   2  11:51:26  -5.87  -3.81  -265.926287    2             
iter:   3  11:52:29  -6.50  -3.92  -265.926051    2             
iter:   4  11:53:33  -6.11  -4.17  -265.925913    3             
iter:   5  11:54:36  -6.89  -4.36  -265.925860    2             
iter:   6  11:55:39  -6.85  -4.50  -265.925866    2             
iter:   7  11:56:43  -7.12  -4.76  -265.925899    2             
iter:   8  11:57:46  -7.71  -4.75  -265.925888    2             

Converged after 8 iterations.

Dipole moment: (28.929041, 26.371917, -0.928943) |e|*Ang

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

Kinetic:       -613.938373
Potential:     +460.681400
External:        +0.000000
XC:            -123.301741
Entropy (-ST):   -0.550418
Local:          +10.908035
--------------------------
Free energy:   -266.201097
Extrapolated:  -265.925888

Fermi level: -3.08880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36171    0.23468
  0   295     -3.25859    0.21132
  0   296     -3.23106    0.20144
  0   297     -3.10891    0.13753

  1   294     -3.47488    0.24485
  1   295     -3.36081    0.23455
  1   296     -3.31196    0.22576
  1   297     -3.19269    0.18466



Forces in eV/Ang:
  0 Cu    0.00298    0.00602    0.04414
  1 Cu    0.00475   -0.00615    0.05078
  2 Cu   -0.01187   -0.00183    0.04559
  3 Cu   -0.00448   -0.00404    0.05338
  4 Cu    0.01561   -0.01210   -0.01370
  5 Cu    0.00778    0.02162   -0.01454
  6 Cu    0.00708    0.01181   -0.01831
  7 Cu    0.00003    0.01567   -0.00745
  8 Cu    0.00218    0.00885    0.00586
  9 Cu    0.00091    0.00208    0.00917
 10 Cu   -0.00001    0.00466    0.00350
 11 Cu    0.00031    0.00021    0.00152
 12 Cu    0.00765    0.01602    0.00275
 13 Cu   -0.02032    0.02938    0.05989
 14 Cu    0.03235    0.02380   -0.00349
 15 Cu    0.00127    0.00128    0.03264
 16 Cu   -0.00568    0.00691    0.04594
 17 Cu    0.00021    0.01444    0.03642
 18 Cu    0.00009    0.00299    0.05123
 19 Cu    0.00887    0.00294    0.04363
 20 Cu    0.01086   -0.00757   -0.01875
 21 Cu   -0.00104    0.01851   -0.02382
 22 Cu    0.00230    0.00843   -0.00387
 23 Cu   -0.00191    0.00041    0.00994
 24 Cu   -0.00122    0.00704    0.00111
 25 Cu   -0.00125    0.00615   -0.00129
 26 Cu   -0.00090    0.00878   -0.00012
 27 Cu   -0.00142    0.01345    0.00378
 28 Cu   -0.00374    0.01496    0.00195
 29 Cu   -0.00123    0.01454    0.00487
 30 Cu    0.00965   -0.00298    0.04945
 31 Cu    0.00089   -0.01240    0.02765
 32 Cu    0.02185    0.02396    0.06132
 33 Cu    0.00135   -0.00494   -0.03307
 34 Cu   -0.00771    0.01030    0.01257
 35 Cu   -0.00325    0.00386   -0.00129
 36 Cu    0.00324    0.01077    0.00397
 37 Cu    0.00106    0.00961    0.00119
 38 Cu    0.00594    0.00622    0.05291
 39 Cu   -0.00868   -0.00039    0.04627
 40 Cu    0.00297   -0.00479   -0.02826
 41 Cu    0.01634   -0.03598   -0.00459
 42 Cu    0.02195    0.02253   -0.03423
 43 Cu   -0.00267    0.00618   -0.00219
 44 Cu   -0.00144    0.00874   -0.00010
 45 Cu   -0.00094    0.00486    0.00416
 46 Cu   -0.00172    0.00536    0.00006
 47 Cu   -0.00236    0.01027    0.00626
 48 H     0.02451   -0.03346    0.00872
 49 H     0.03677    0.00553    0.13347
 50 H    -0.03382   -0.00809    0.01125
 51 H     0.05449   -0.00220   -0.06623
 52 H    -0.03438   -0.22540   -0.30536
 53 H     0.01304    0.01210    0.00108
 54 H    -0.02257    0.01102   -0.02746
 55 H    -0.00787   -0.03997   -0.01420
 56 H     0.01110    0.04190   -0.01458
 57 H    -0.00101    0.00237    0.00233
 58 H    -0.00447   -0.01197   -0.00599
 59 H     0.00276   -0.00355    0.00070
 60 H     0.01052   -0.00047   -0.00008
 61 H    -0.00480   -0.00373    0.00258
 62 H     0.00222    0.00279    0.00854
 63 H    -0.00398   -0.01538   -0.00630
 64 H    -0.01244   -0.01580    0.00643
 65 O    -0.05932    0.03874   -0.13868
 66 O     0.00553   -0.02945   -0.14826
 67 O    -0.00609   -0.00701   -0.00024
 68 O     0.05684    0.02277   -0.00303
 69 O    -0.00817   -0.01100    0.00142
 70 O    -0.00785   -0.02738    0.01846
 71 O    -0.01107   -0.01096    0.03188
 72 O    -0.00397   -0.04234   -0.00308

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196347    1.499734   14.214182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461322    3.711403   14.194230    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742832    1.495806   14.208806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026439    3.715081   14.201306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333648    4.462547   16.286736    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044606    2.243145   16.328965    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743872    4.446843   16.378903    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497665    2.279640   16.394818    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744623    5.919124   14.219647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031765    8.162234   14.189378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312012    5.935337   14.199486    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600970    8.167123   14.190628    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610618    6.695627   16.286199    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324497    8.916726   16.288657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038672    6.689981   16.283518    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306618    1.491737   14.203311    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601621    3.710233   14.193754    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172520    4.468726   16.279607    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615027    2.233386   16.281334    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178228    5.936022   14.194307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462065    8.161279   14.184429    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752112    8.912666   16.268268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460425    6.697574   16.283709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192369    8.928272   16.272846    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295097    1.227506   20.056447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132865    2.085627   19.059674    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844661    2.100760   20.847939    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877055    4.271622   19.934213    ( 0.0000,  0.0000,  0.0000)
  52 H      3.595621    3.679326   17.797935    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630959    3.567537   20.086209    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949422    4.682361   19.029776    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491679    1.294350   20.744030    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215390    3.406671   20.181502    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432997    5.903968   20.798554    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731629    6.655209   20.967216    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796623    8.695001   20.038770    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990304    8.775048   19.009722    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609157    7.839160   20.442383    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971136    8.473997   18.971814    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692384    5.632225   20.402419    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605898    7.218075   20.555755    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472220    2.106124   19.987482    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845180    4.220954   19.663408    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101193    8.688259   19.928846    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870507    2.170044   21.047404    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034616    6.780245   21.072570    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816812    8.711860   19.980535    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102892    4.463443   19.982382    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139478    6.419876   20.832218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:45  -5.22   +inf  -265.927742    3             
iter:   2  12:00:49  -5.72  -3.70  -265.927448    3             
iter:   3  12:01:52  -6.35  -3.88  -265.927070    2             
iter:   4  12:02:55  -6.37  -4.10  -265.927063    2             
iter:   5  12:03:59  -6.42  -4.28  -265.926977    2             
iter:   6  12:05:02  -6.81  -4.56  -265.926952    2             
iter:   7  12:06:05  -7.12  -4.66  -265.926931    2             
iter:   8  12:07:09  -8.10  -4.90  -265.926927    1             

Converged after 8 iterations.

Dipole moment: (28.930900, 26.371504, -0.925873) |e|*Ang

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

Kinetic:       -613.689408
Potential:     +460.471718
External:        +0.000000
XC:            -123.343390
Entropy (-ST):   -0.550479
Local:          +10.909393
--------------------------
Free energy:   -266.202167
Extrapolated:  -265.926927

Fermi level: -3.08697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35992    0.23469
  0   295     -3.25687    0.21135
  0   296     -3.22925    0.20144
  0   297     -3.10717    0.13758

  1   294     -3.47315    0.24485
  1   295     -3.35897    0.23455
  1   296     -3.31016    0.22577
  1   297     -3.19090    0.18468



Forces in eV/Ang:
  0 Cu    0.00298    0.00629    0.04291
  1 Cu    0.00535   -0.00636    0.04937
  2 Cu   -0.01248   -0.00169    0.04438
  3 Cu   -0.00499   -0.00429    0.05190
  4 Cu    0.01573   -0.01228   -0.01493
  5 Cu    0.00737    0.02186   -0.01640
  6 Cu    0.00726    0.01116   -0.01978
  7 Cu    0.00075    0.01603   -0.00884
  8 Cu    0.00144    0.00933    0.00524
  9 Cu    0.00087    0.00139    0.00772
 10 Cu    0.00087    0.00515    0.00315
 11 Cu    0.00118   -0.00087    0.00077
 12 Cu    0.00869    0.01431   -0.00131
 13 Cu   -0.01965    0.02884    0.05466
 14 Cu    0.03130    0.02251   -0.00993
 15 Cu    0.00113    0.00233    0.02923
 16 Cu   -0.00512    0.00666    0.04459
 17 Cu    0.00015    0.01470    0.03521
 18 Cu    0.00019    0.00270    0.04998
 19 Cu    0.00956    0.00321    0.04237
 20 Cu    0.01105   -0.00715   -0.02075
 21 Cu   -0.00086    0.01849   -0.02525
 22 Cu    0.00207    0.00838   -0.00587
 23 Cu   -0.00148    0.00015    0.00817
 24 Cu   -0.00077    0.00811   -0.00045
 25 Cu   -0.00159    0.00552   -0.00248
 26 Cu   -0.00157    0.00993   -0.00174
 27 Cu   -0.00172    0.01320    0.00061
 28 Cu   -0.00430    0.01668   -0.00218
 29 Cu   -0.00050    0.01516    0.00125
 30 Cu    0.01025   -0.00276    0.04827
 31 Cu    0.00079   -0.01280    0.02621
 32 Cu    0.02143    0.02433    0.05962
 33 Cu    0.00092   -0.00527   -0.03485
 34 Cu   -0.00788    0.01089    0.01260
 35 Cu   -0.00383    0.00266   -0.00144
 36 Cu    0.00277    0.00872    0.00187
 37 Cu    0.00070    0.00982   -0.00527
 38 Cu    0.00531    0.00596    0.05152
 39 Cu   -0.00931   -0.00006    0.04498
 40 Cu    0.00259   -0.00438   -0.03047
 41 Cu    0.01649   -0.03590   -0.00586
 42 Cu    0.02193    0.02234   -0.03593
 43 Cu   -0.00267    0.00544   -0.00365
 44 Cu   -0.00125    0.00945   -0.00199
 45 Cu   -0.00014    0.00648    0.00085
 46 Cu   -0.00191    0.00570   -0.00310
 47 Cu   -0.00264    0.01195    0.00231
 48 H    -0.00565    0.01206   -0.00074
 49 H    -0.02463    0.00075   -0.03439
 50 H     0.01727   -0.01001   -0.00018
 51 H     0.04367   -0.00143   -0.06618
 52 H    -0.03413   -0.22735   -0.30417
 53 H     0.00354   -0.00226    0.00208
 54 H    -0.01599    0.00105    0.01446
 55 H     0.01068    0.00306    0.00042
 56 H     0.01089    0.04665   -0.02076
 57 H     0.00080   -0.00337    0.00109
 58 H    -0.00485   -0.01308   -0.00603
 59 H    -0.00250   -0.00384    0.00164
 60 H     0.00836   -0.00129    0.01348
 61 H    -0.00609   -0.00552    0.00354
 62 H     0.00051    0.00120   -0.00056
 63 H    -0.00825   -0.02366   -0.01199
 64 H    -0.00588   -0.02680    0.01001
 65 O     0.04031   -0.01202    0.04423
 66 O     0.01746   -0.03357   -0.13850
 67 O    -0.00683    0.00140    0.01129
 68 O    -0.01738   -0.01871   -0.00615
 69 O    -0.00903   -0.00350    0.00239
 70 O     0.00168   -0.02300    0.00584
 71 O    -0.00722    0.01556   -0.01270
 72 O    -0.00721   -0.02332   -0.00193

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196346    1.499739   14.214184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461320    3.711403   14.194239    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742832    1.495808   14.208806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026438    3.715080   14.201306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333643    4.462555   16.286738    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044584    2.243166   16.329006    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743877    4.446846   16.378909    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497660    2.279636   16.394829    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744620    5.919122   14.219653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031763    8.162238   14.189378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312009    5.935340   14.199485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600968    8.167129   14.190627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610611    6.695636   16.286201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324490    8.916737   16.288657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038666    6.689987   16.283521    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306609    1.491744   14.203321    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601613    3.710234   14.193751    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172507    4.468733   16.279596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615025    2.233392   16.281331    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178224    5.936027   14.194302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462064    8.161284   14.184429    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752110    8.912667   16.268270    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460419    6.697571   16.283709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192363    8.928276   16.272848    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295088    1.227516   20.056450    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132859    2.085630   19.059645    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844664    2.100767   20.847935    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877073    4.271614   19.934144    ( 0.0000,  0.0000,  0.0000)
  52 H      3.595799    3.679225   17.797894    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630964    3.567533   20.086209    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949408    4.682362   19.029784    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491679    1.294364   20.744031    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215394    3.406686   20.181461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432998    5.903964   20.798556    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731628    6.655198   20.967213    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796624    8.695000   20.038772    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990311    8.775043   19.009730    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609158    7.839164   20.442382    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971137    8.474002   18.971812    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692382    5.632216   20.402396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605892    7.218059   20.555759    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472240    2.106118   19.987510    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845181    4.220914   19.663278    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101190    8.688262   19.928853    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870487    2.170049   21.047393    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034610    6.780240   21.072573    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816816    8.711849   19.980540    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102893    4.463449   19.982370    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139466    6.419858   20.832218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:08  -5.69   +inf  -265.927863    2             
iter:   2  12:10:11  -5.70  -3.84  -265.927477    2             
iter:   3  12:11:15  -6.52  -3.96  -265.927081    2             
iter:   4  12:12:18  -6.75  -4.74  -265.927015    2             
iter:   5  12:13:21  -7.75  -5.06  -265.927007    2             

Converged after 5 iterations.

Dipole moment: (28.931945, 26.370030, -0.925942) |e|*Ang

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

Kinetic:       -613.794179
Potential:     +460.570757
External:        +0.000000
XC:            -123.331270
Entropy (-ST):   -0.550449
Local:          +10.902910
--------------------------
Free energy:   -266.202231
Extrapolated:  -265.927007

Fermi level: -3.08693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35988    0.23469
  0   295     -3.25684    0.21135
  0   296     -3.22919    0.20144
  0   297     -3.10709    0.13756

  1   294     -3.47308    0.24485
  1   295     -3.35893    0.23455
  1   296     -3.31013    0.22577
  1   297     -3.19086    0.18468



Forces in eV/Ang:
  0 Cu    0.00300    0.00619    0.04268
  1 Cu    0.00498   -0.00624    0.04938
  2 Cu   -0.01209   -0.00171    0.04407
  3 Cu   -0.00464   -0.00415    0.05189
  4 Cu    0.01568   -0.01237   -0.01431
  5 Cu    0.00759    0.02194   -0.01528
  6 Cu    0.00718    0.01132   -0.01927
  7 Cu    0.00044    0.01604   -0.00810
  8 Cu    0.00225    0.00879    0.00474
  9 Cu    0.00065    0.00208    0.00826
 10 Cu   -0.00018    0.00457    0.00304
 11 Cu    0.00031    0.00014    0.00048
 12 Cu    0.00724    0.01619    0.00144
 13 Cu   -0.02093    0.03022    0.05942
 14 Cu    0.03228    0.02430   -0.00817
 15 Cu    0.00205    0.00189    0.02973
 16 Cu   -0.00549    0.00674    0.04441
 17 Cu    0.00017    0.01453    0.03488
 18 Cu    0.00014    0.00280    0.04965
 19 Cu    0.00912    0.00305    0.04203
 20 Cu    0.01094   -0.00715   -0.01966
 21 Cu   -0.00087    0.01832   -0.02465
 22 Cu    0.00213    0.00819   -0.00476
 23 Cu   -0.00211    0.00080    0.00995
 24 Cu   -0.00129    0.00705    0.00057
 25 Cu   -0.00120    0.00633   -0.00142
 26 Cu   -0.00099    0.00884   -0.00071
 27 Cu   -0.00090    0.01374    0.00044
 28 Cu   -0.00389    0.01445    0.00039
 29 Cu   -0.00166    0.01463    0.00177
 30 Cu    0.00986   -0.00281    0.04798
 31 Cu    0.00081   -0.01258    0.02616
 32 Cu    0.02152    0.02443    0.06068
 33 Cu    0.00105   -0.00516   -0.03371
 34 Cu   -0.00780    0.01015    0.01089
 35 Cu   -0.00285    0.00395   -0.00244
 36 Cu    0.00370    0.01142    0.00041
 37 Cu    0.00083    0.00947    0.00138
 38 Cu    0.00572    0.00604    0.05130
 39 Cu   -0.00888   -0.00027    0.04458
 40 Cu    0.00274   -0.00438   -0.02928
 41 Cu    0.01644   -0.03573   -0.00513
 42 Cu    0.02186    0.02222   -0.03500
 43 Cu   -0.00260    0.00605   -0.00181
 44 Cu   -0.00141    0.00881   -0.00010
 45 Cu   -0.00154    0.00413    0.00072
 46 Cu   -0.00172    0.00610   -0.00328
 47 Cu   -0.00185    0.00942    0.00414
 48 H    -0.00584    0.01167   -0.00105
 49 H    -0.02397   -0.00018   -0.03325
 50 H     0.01687   -0.01001   -0.00079
 51 H     0.04375   -0.00133   -0.06525
 52 H    -0.03463   -0.22686   -0.30352
 53 H     0.00302   -0.00124    0.00164
 54 H    -0.01601    0.00088    0.01428
 55 H     0.01101    0.00312    0.00023
 56 H     0.01153    0.04701   -0.02107
 57 H     0.00052   -0.00349    0.00107
 58 H    -0.00505   -0.01310   -0.00610
 59 H    -0.00213   -0.00385    0.00144
 60 H     0.00834   -0.00123    0.01352
 61 H    -0.00638   -0.00556    0.00350
 62 H     0.00032    0.00147    0.00010
 63 H    -0.00823   -0.02393   -0.01198
 64 H    -0.00558   -0.02659    0.00989
 65 O     0.04386   -0.01365    0.05320
 66 O     0.02141   -0.03547   -0.14349
 67 O    -0.00523   -0.00080    0.00932
 68 O    -0.01893   -0.02066   -0.00829
 69 O    -0.00916   -0.00362    0.00279
 70 O     0.00211   -0.02429    0.00323
 71 O    -0.00891    0.01686   -0.01557
 72 O    -0.00670   -0.02194   -0.00166

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196343    1.499748   14.214188    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461317    3.711405   14.194259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742831    1.495811   14.208807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026433    3.715080   14.201306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333633    4.462572   16.286743    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044540    2.243209   16.329091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743887    4.446853   16.378922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497649    2.279627   16.394853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744614    5.919119   14.219666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031758    8.162245   14.189380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312003    5.935346   14.199484    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600963    8.167141   14.190626    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610598    6.695654   16.286204    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324477    8.916759   16.288658    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038653    6.689999   16.283526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306592    1.491758   14.203341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601597    3.710237   14.193745    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172482    4.468748   16.279574    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615021    2.233406   16.281331    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178218    5.936037   14.194293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462060    8.161293   14.184430    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752103    8.912667   16.268273    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460409    6.697564   16.283711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192353    8.928284   16.272855    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295072    1.227537   20.056454    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132846    2.085636   19.059589    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844671    2.100781   20.847927    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877108    4.271598   19.934005    ( 0.0000,  0.0000,  0.0000)
  52 H      3.596154    3.679025   17.797812    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630974    3.567527   20.086208    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949379    4.682365   19.029799    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491679    1.294392   20.744034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215402    3.406715   20.181380    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432999    5.903955   20.798559    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731626    6.655177   20.967206    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796628    8.694998   20.038775    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990324    8.775034   19.009745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609159    7.839172   20.442378    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971141    8.474012   18.971810    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692378    5.632197   20.402350    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605881    7.218027   20.555767    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472283    2.106105   19.987572    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845184    4.220834   19.663014    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101185    8.688268   19.928866    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870445    2.170057   21.047370    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034598    6.780229   21.072579    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816824    8.711827   19.980547    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102895    4.463464   19.982346    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139442    6.419824   20.832220    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:14  -7.18   +inf  -265.927148    2             
iter:   2  12:16:18  -7.36  -4.71  -265.927140    2             
iter:   3  12:17:21  -8.46  -4.68  -265.927135    2             

Converged after 3 iterations.

Dipole moment: (28.934664, 26.369687, -0.925425) |e|*Ang

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

Kinetic:       -613.675728
Potential:     +460.462652
External:        +0.000000
XC:            -123.341665
Entropy (-ST):   -0.550466
Local:          +10.902840
--------------------------
Free energy:   -266.202369
Extrapolated:  -265.927135

Fermi level: -3.08668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35965    0.23469
  0   295     -3.25661    0.21136
  0   296     -3.22898    0.20145
  0   297     -3.10690    0.13759

  1   294     -3.47287    0.24485
  1   295     -3.35869    0.23455
  1   296     -3.30989    0.22577
  1   297     -3.19064    0.18469



Forces in eV/Ang:
  0 Cu    0.00298    0.00654    0.04204
  1 Cu    0.00477   -0.00620    0.04866
  2 Cu   -0.01184   -0.00132    0.04368
  3 Cu   -0.00445   -0.00409    0.05130
  4 Cu    0.01550   -0.01243   -0.01496
  5 Cu    0.00768    0.02222   -0.01597
  6 Cu    0.00705    0.01125   -0.01979
  7 Cu    0.00015    0.01630   -0.00876
  8 Cu    0.00222    0.00897    0.00548
  9 Cu    0.00075    0.00170    0.00843
 10 Cu   -0.00009    0.00484    0.00353
 11 Cu    0.00046   -0.00024    0.00097
 12 Cu    0.00768    0.01653   -0.00150
 13 Cu   -0.02205    0.02982    0.05566
 14 Cu    0.03157    0.02381   -0.01015
 15 Cu    0.00249    0.00213    0.02805
 16 Cu   -0.00563    0.00636    0.04381
 17 Cu    0.00016    0.01442    0.03441
 18 Cu    0.00014    0.00239    0.04903
 19 Cu    0.00893    0.00297    0.04138
 20 Cu    0.01083   -0.00717   -0.02020
 21 Cu   -0.00111    0.01811   -0.02516
 22 Cu    0.00219    0.00803   -0.00531
 23 Cu   -0.00199    0.00046    0.00961
 24 Cu   -0.00119    0.00743    0.00065
 25 Cu   -0.00128    0.00591   -0.00129
 26 Cu   -0.00095    0.00921   -0.00062
 27 Cu   -0.00093    0.01309    0.00002
 28 Cu   -0.00448    0.01407   -0.00245
 29 Cu   -0.00134    0.01489    0.00105
 30 Cu    0.00963   -0.00246    0.04743
 31 Cu    0.00083   -0.01246    0.02557
 32 Cu    0.02169    0.02468    0.06019
 33 Cu    0.00134   -0.00526   -0.03440
 34 Cu   -0.00775    0.01044    0.01188
 35 Cu   -0.00296    0.00346   -0.00155
 36 Cu    0.00379    0.01112   -0.00041
 37 Cu    0.00174    0.00980   -0.00407
 38 Cu    0.00587    0.00569    0.05073
 39 Cu   -0.00868   -0.00030    0.04403
 40 Cu    0.00297   -0.00429   -0.02974
 41 Cu    0.01632   -0.03570   -0.00565
 42 Cu    0.02203    0.02197   -0.03560
 43 Cu   -0.00251    0.00582   -0.00200
 44 Cu   -0.00148    0.00916   -0.00045
 45 Cu   -0.00137    0.00479    0.00013
 46 Cu   -0.00182    0.00584   -0.00328
 47 Cu   -0.00130    0.00970    0.00209
 48 H    -0.00419    0.00928   -0.00051
 49 H    -0.02195   -0.00029   -0.02844
 50 H     0.01504   -0.01010   -0.00021
 51 H     0.04332   -0.00144   -0.06643
 52 H    -0.03421   -0.22726   -0.30371
 53 H     0.00381   -0.00049    0.00165
 54 H    -0.01624    0.00148    0.01289
 55 H     0.01003    0.00164   -0.00011
 56 H     0.01145    0.04640   -0.02175
 57 H     0.00055   -0.00325    0.00113
 58 H    -0.00500   -0.01306   -0.00605
 59 H    -0.00183   -0.00388    0.00157
 60 H     0.00835   -0.00132    0.01341
 61 H    -0.00639   -0.00563    0.00371
 62 H     0.00045    0.00151    0.00044
 63 H    -0.00793   -0.02312   -0.01205
 64 H    -0.00594   -0.02637    0.00988
 65 O     0.04323   -0.01474    0.04888
 66 O     0.01786   -0.03617   -0.14436
 67 O    -0.00603   -0.00062    0.01015
 68 O    -0.01903   -0.01995   -0.00731
 69 O    -0.00889   -0.00383    0.00274
 70 O     0.00170   -0.02420    0.00459
 71 O    -0.00771    0.01654   -0.01367
 72 O    -0.00783   -0.02226   -0.00210

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H  HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196340    1.499762   14.214194    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461311    3.711407   14.194288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742830    1.495817   14.208809    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026427    3.715079   14.201306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333618    4.462598   16.286751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044473    2.243274   16.329218    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743902    4.446864   16.378942    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497634    2.279614   16.394888    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744605    5.919114   14.219687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031751    8.162255   14.189384    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311994    5.935356   14.199484    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600957    8.167159   14.190625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610580    6.695680   16.286208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324457    8.916791   16.288659    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038635    6.690017   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     6.306567    1.491779   14.203370    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601574    3.710241   14.193736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172445    4.468772   16.279540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615016    2.233425   16.281330    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178207    5.936053   14.194280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462054    8.161307   14.184432    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752094    8.912667   16.268278    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460393    6.697555   16.283712    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192339    8.928295   16.272863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295049    1.227566   20.056461    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132828    2.085644   19.059509    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844679    2.100802   20.847915    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877160    4.271573   19.933797    ( 0.0000,  0.0000,  0.0000)
  52 H      3.596685    3.678723   17.797688    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630990    3.567518   20.086206    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949334    4.682370   19.029821    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491678    1.294432   20.744037    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215415    3.406760   20.181257    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433000    5.903943   20.798563    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731623    6.655144   20.967197    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796634    8.694994   20.038779    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990345    8.775021   19.009769    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609160    7.839183   20.442373    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971145    8.474027   18.971808    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692372    5.632170   20.402281    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605863    7.217979   20.555780    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472348    2.106083   19.987666    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845189    4.220713   19.662616    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101177    8.688277   19.928886    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870382    2.170070   21.047335    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034580    6.780214   21.072588    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816836    8.711793   19.980558    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102899    4.463486   19.982309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139405    6.419773   20.832221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:20:12  -6.12   +inf  -265.927767    2             
iter:   2  12:21:16  -5.96  -3.95  -265.927588    2             
iter:   3  12:22:19  -6.71  -4.09  -265.927378    2             
iter:   4  12:23:22  -7.28  -4.70  -265.927353    2             
iter:   5  12:24:26  -8.15  -5.03  -265.927347    2             

Converged after 5 iterations.

Dipole moment: (28.937375, 26.368976, -0.925547) |e|*Ang

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

Kinetic:       -613.784557
Potential:     +460.559665
External:        +0.000000
XC:            -123.330043
Entropy (-ST):   -0.550447
Local:          +10.902811
--------------------------
Free energy:   -266.202570
Extrapolated:  -265.927347

Fermi level: -3.08670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35965    0.23469
  0   295     -3.25663    0.21136
  0   296     -3.22898    0.20145
  0   297     -3.10689    0.13758

  1   294     -3.47287    0.24485
  1   295     -3.35869    0.23455
  1   296     -3.30991    0.22577
  1   297     -3.19066    0.18470



Forces in eV/Ang:
  0 Cu    0.00301    0.00646    0.04239
  1 Cu    0.00488   -0.00622    0.04909
  2 Cu   -0.01196   -0.00141    0.04387
  3 Cu   -0.00451   -0.00411    0.05168
  4 Cu    0.01550   -0.01250   -0.01430
  5 Cu    0.00764    0.02226   -0.01521
  6 Cu    0.00712    0.01113   -0.01943
  7 Cu    0.00030    0.01628   -0.00816
  8 Cu    0.00252    0.00862    0.00464
  9 Cu    0.00064    0.00207    0.00788
 10 Cu   -0.00040    0.00446    0.00284
 11 Cu    0.00018    0.00017    0.00028
 12 Cu    0.00747    0.01629    0.00047
 13 Cu   -0.02081    0.02992    0.05793
 14 Cu    0.03166    0.02481   -0.00985
 15 Cu    0.00191    0.00207    0.02870
 16 Cu   -0.00559    0.00645    0.04411
 17 Cu    0.00014    0.01445    0.03457
 18 Cu    0.00017    0.00251    0.04933
 19 Cu    0.00903    0.00299    0.04164
 20 Cu    0.01086   -0.00704   -0.01959
 21 Cu   -0.00102    0.01814   -0.02463
 22 Cu    0.00218    0.00799   -0.00472
 23 Cu   -0.00224    0.00094    0.00985
 24 Cu   -0.00145    0.00697    0.00047
 25 Cu   -0.00119    0.00638   -0.00137
 26 Cu   -0.00075    0.00871   -0.00066
 27 Cu   -0.00068    0.01364    0.00011
 28 Cu   -0.00384    0.01421   -0.00046
 29 Cu   -0.00161    0.01473    0.00129
 30 Cu    0.00971   -0.00253    0.04771
 31 Cu    0.00078   -0.01251    0.02595
 32 Cu    0.02156    0.02474    0.06076
 33 Cu    0.00124   -0.00527   -0.03369
 34 Cu   -0.00776    0.01001    0.01071
 35 Cu   -0.00255    0.00398   -0.00252
 36 Cu    0.00387    0.01140    0.00003
 37 Cu    0.00103    0.00939   -0.00006
 38 Cu    0.00580    0.00579    0.05100
 39 Cu   -0.00876   -0.00029    0.04421
 40 Cu    0.00283   -0.00421   -0.02912
 41 Cu    0.01641   -0.03563   -0.00493
 42 Cu    0.02194    0.02192   -0.03486
 43 Cu   -0.00235    0.00610   -0.00165
 44 Cu   -0.00144    0.00873   -0.00010
 45 Cu   -0.00167    0.00395    0.00020
 46 Cu   -0.00177    0.00625   -0.00368
 47 Cu   -0.00168    0.00920    0.00326
 48 H    -0.00311    0.00759   -0.00025
 49 H    -0.01897    0.00010   -0.02013
 50 H     0.01270   -0.00972    0.00013
 51 H     0.04377   -0.00141   -0.06702
 52 H    -0.03400   -0.22762   -0.30300
 53 H     0.00391   -0.00014    0.00158
 54 H    -0.01680    0.00196    0.01052
 55 H     0.00924   -0.00019   -0.00093
 56 H     0.01165    0.04652   -0.02258
 57 H     0.00037   -0.00315    0.00120
 58 H    -0.00511   -0.01318   -0.00606
 59 H    -0.00183   -0.00395    0.00151
 60 H     0.00851   -0.00130    0.01286
 61 H    -0.00628   -0.00536    0.00348
 62 H     0.00054    0.00173    0.00140
 63 H    -0.00779   -0.02319   -0.01225
 64 H    -0.00628   -0.02604    0.00964
 65 O     0.03687   -0.00987    0.04038
 66 O     0.01962   -0.03551   -0.14350
 67 O    -0.00514   -0.00193    0.00855
 68 O    -0.01439   -0.01706   -0.00740
 69 O    -0.00916   -0.00455    0.00272
 70 O     0.00165   -0.02427    0.00400
 71 O    -0.00841    0.01516   -0.01156
 72 O    -0.00746   -0.02377   -0.00216

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196335    1.499781   14.214201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461304    3.711410   14.194328    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742827    1.495824   14.208811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026418    3.715078   14.201306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333597    4.462633   16.286761    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044383    2.243360   16.329389    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743923    4.446879   16.378967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497614    2.279596   16.394935    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744592    5.919108   14.219715    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031740    8.162268   14.189389    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311982    5.935370   14.199483    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600949    8.167182   14.190624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610555    6.695715   16.286213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324432    8.916833   16.288661    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038610    6.690041   16.283544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306534    1.491807   14.203408    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601544    3.710248   14.193723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172395    4.468805   16.279494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615008    2.233452   16.281329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178194    5.936074   14.194262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462046    8.161326   14.184435    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752081    8.912666   16.268284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460372    6.697542   16.283714    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192319    8.928309   16.272875    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295020    1.227602   20.056471    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132809    2.085655   19.059411    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844686    2.100830   20.847899    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877231    4.271540   19.933518    ( 0.0000,  0.0000,  0.0000)
  52 H      3.597395    3.678319   17.797521    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631011    3.567508   20.086204    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949275    4.682378   19.029848    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491675    1.294484   20.744040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215433    3.406819   20.181092    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433001    5.903927   20.798569    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731618    6.655100   20.967184    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796641    8.694989   20.038785    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990373    8.775003   19.009800    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609162    7.839199   20.442367    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971152    8.474047   18.971806    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692364    5.632133   20.402189    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605839    7.217915   20.555797    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472430    2.106057   19.987784    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845196    4.220551   19.662084    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101168    8.688287   19.928910    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870301    2.170089   21.047288    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034556    6.780192   21.072600    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816853    8.711747   19.980573    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102902    4.463514   19.982263    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139355    6.419704   20.832224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:07  -6.52   +inf  -265.927739    2             
iter:   2  12:27:10  -6.39  -4.19  -265.927682    2             
iter:   3  12:28:13  -7.25  -4.25  -265.927611    2             
iter:   4  12:29:17  -7.63  -5.08  -265.927618    2             

Converged after 4 iterations.

Dipole moment: (28.941774, 26.368290, -0.925521) |e|*Ang

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

Kinetic:       -613.774101
Potential:     +460.548131
External:        +0.000000
XC:            -123.329251
Entropy (-ST):   -0.550440
Local:          +10.902823
--------------------------
Free energy:   -266.202838
Extrapolated:  -265.927618

Fermi level: -3.08646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35938    0.23468
  0   295     -3.25641    0.21137
  0   296     -3.22876    0.20145
  0   297     -3.10667    0.13759

  1   294     -3.47264    0.24485
  1   295     -3.35845    0.23455
  1   296     -3.30967    0.22577
  1   297     -3.19048    0.18472



Forces in eV/Ang:
  0 Cu    0.00293    0.00660    0.04300
  1 Cu    0.00478   -0.00619    0.04955
  2 Cu   -0.01183   -0.00127    0.04451
  3 Cu   -0.00448   -0.00409    0.05218
  4 Cu    0.01543   -0.01246   -0.01416
  5 Cu    0.00766    0.02217   -0.01526
  6 Cu    0.00700    0.01112   -0.01920
  7 Cu    0.00019    0.01628   -0.00802
  8 Cu    0.00217    0.00867    0.00528
  9 Cu    0.00061    0.00186    0.00817
 10 Cu   -0.00021    0.00455    0.00346
 11 Cu    0.00043   -0.00008    0.00078
 12 Cu    0.00752    0.01628   -0.00006
 13 Cu   -0.02149    0.02986    0.05705
 14 Cu    0.03164    0.02450   -0.01006
 15 Cu    0.00231    0.00183    0.02838
 16 Cu   -0.00561    0.00632    0.04471
 17 Cu    0.00020    0.01444    0.03531
 18 Cu    0.00011    0.00238    0.04997
 19 Cu    0.00892    0.00297    0.04232
 20 Cu    0.01083   -0.00706   -0.01950
 21 Cu   -0.00118    0.01811   -0.02445
 22 Cu    0.00222    0.00805   -0.00472
 23 Cu   -0.00212    0.00085    0.00953
 24 Cu   -0.00127    0.00723    0.00071
 25 Cu   -0.00113    0.00610   -0.00114
 26 Cu   -0.00086    0.00903   -0.00038
 27 Cu   -0.00072    0.01329    0.00060
 28 Cu   -0.00418    0.01398   -0.00103
 29 Cu   -0.00129    0.01488    0.00173
 30 Cu    0.00967   -0.00238    0.04823
 31 Cu    0.00086   -0.01247    0.02642
 32 Cu    0.02161    0.02474    0.06095
 33 Cu    0.00138   -0.00524   -0.03361
 34 Cu   -0.00754    0.01009    0.01135
 35 Cu   -0.00264    0.00363   -0.00177
 36 Cu    0.00365    0.01121    0.00013
 37 Cu    0.00144    0.00954   -0.00180
 38 Cu    0.00589    0.00565    0.05158
 39 Cu   -0.00871   -0.00030    0.04496
 40 Cu    0.00298   -0.00419   -0.02911
 41 Cu    0.01627   -0.03567   -0.00490
 42 Cu    0.02204    0.02195   -0.03480
 43 Cu   -0.00243    0.00587   -0.00161
 44 Cu   -0.00149    0.00895   -0.00020
 45 Cu   -0.00152    0.00460    0.00092
 46 Cu   -0.00186    0.00635   -0.00289
 47 Cu   -0.00139    0.00948    0.00315
 48 H    -0.00073    0.00415    0.00060
 49 H    -0.01554    0.00016   -0.01143
 50 H     0.00944   -0.00965    0.00089
 51 H     0.04358   -0.00153   -0.06867
 52 H    -0.03346   -0.22832   -0.30239
 53 H     0.00486    0.00110    0.00148
 54 H    -0.01729    0.00277    0.00798
 55 H     0.00785   -0.00258   -0.00179
 56 H     0.01170    0.04592   -0.02399
 57 H     0.00027   -0.00290    0.00124
 58 H    -0.00515   -0.01319   -0.00604
 59 H    -0.00133   -0.00402    0.00153
 60 H     0.00861   -0.00135    0.01248
 61 H    -0.00628   -0.00532    0.00354
 62 H     0.00070    0.00185    0.00213
 63 H    -0.00742   -0.02244   -0.01252
 64 H    -0.00674   -0.02564    0.00947
 65 O     0.03370   -0.00916    0.03366
 66 O     0.01771   -0.03728   -0.14782
 67 O    -0.00566   -0.00212    0.00814
 68 O    -0.01211   -0.01541   -0.00729
 69 O    -0.00901   -0.00476    0.00276
 70 O     0.00127   -0.02436    0.00465
 71 O    -0.00823    0.01394   -0.00937
 72 O    -0.00815   -0.02431   -0.00248

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196330    1.499804   14.214212    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461295    3.711414   14.194377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742824    1.495832   14.208815    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026407    3.715076   14.201307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333571    4.462677   16.286774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044270    2.243469   16.329603    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743949    4.446900   16.378998    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497590    2.279574   16.394993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744576    5.919100   14.219750    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031728    8.162284   14.189396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311967    5.935388   14.199483    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600939    8.167212   14.190623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610525    6.695760   16.286221    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324399    8.916885   16.288663    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038578    6.690072   16.283557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306492    1.491841   14.203457    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601506    3.710256   14.193708    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172333    4.468847   16.279436    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614999    2.233484   16.281329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178177    5.936100   14.194241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462036    8.161349   14.184439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752064    8.912664   16.268291    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460345    6.697527   16.283717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192295    8.928325   16.272891    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294987    1.227641   20.056484    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132789    2.085668   19.059303    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844691    2.100866   20.847881    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877319    4.271499   19.933166    ( 0.0000,  0.0000,  0.0000)
  52 H      3.598284    3.677810   17.797310    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631038    3.567497   20.086201    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949199    4.682388   19.029877    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491670    1.294545   20.744043    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215456    3.406894   20.180884    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433003    5.903907   20.798577    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731612    6.655045   20.967168    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796652    8.694983   20.038792    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990408    8.774981   19.009838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609164    7.839219   20.442359    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971160    8.474073   18.971804    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692354    5.632088   20.402074    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605808    7.217836   20.555817    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472527    2.106027   19.987921    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845203    4.220346   19.661411    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101156    8.688298   19.928940    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870204    2.170115   21.047229    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034526    6.780164   21.072615    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816873    8.711689   19.980591    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102907    4.463548   19.982208    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139292    6.419616   20.832226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:12  -6.54   +inf  -265.927958    2             
iter:   2  12:33:15  -7.00  -4.46  -265.927963    2             
iter:   3  12:34:19  -7.82  -4.56  -265.927943    2             

Converged after 3 iterations.

Dipole moment: (28.945802, 26.367272, -0.925286) |e|*Ang

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

Kinetic:       -613.828004
Potential:     +460.594735
External:        +0.000000
XC:            -123.322306
Entropy (-ST):   -0.550461
Local:          +10.902862
--------------------------
Free energy:   -266.203174
Extrapolated:  -265.927943

Fermi level: -3.08648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35953    0.23470
  0   295     -3.25646    0.21138
  0   296     -3.22874    0.20144
  0   297     -3.10669    0.13759

  1   294     -3.47262    0.24485
  1   295     -3.35851    0.23455
  1   296     -3.30970    0.22578
  1   297     -3.19048    0.18471



Forces in eV/Ang:
  0 Cu    0.00306    0.00533    0.04237
  1 Cu    0.00550   -0.00635    0.04914
  2 Cu   -0.01255   -0.00269    0.04366
  3 Cu   -0.00499   -0.00428    0.05151
  4 Cu    0.01591   -0.01193   -0.01417
  5 Cu    0.00730    0.02137   -0.01585
  6 Cu    0.00733    0.01167   -0.01948
  7 Cu    0.00103    0.01548   -0.00846
  8 Cu    0.00157    0.00869    0.00502
  9 Cu    0.00081    0.00233    0.00825
 10 Cu    0.00048    0.00474    0.00376
 11 Cu    0.00113    0.00037    0.00165
 12 Cu    0.00651    0.01453    0.00227
 13 Cu   -0.02004    0.03081    0.05995
 14 Cu    0.03331    0.02405   -0.00970
 15 Cu    0.00274    0.00195    0.02975
 16 Cu   -0.00511    0.00760    0.04437
 17 Cu    0.00009    0.01468    0.03456
 18 Cu    0.00027    0.00368    0.04943
 19 Cu    0.00964    0.00313    0.04177
 20 Cu    0.01121   -0.00751   -0.02051
 21 Cu   -0.00033    0.01893   -0.02480
 22 Cu    0.00180    0.00889   -0.00553
 23 Cu   -0.00137    0.00082    0.00923
 24 Cu   -0.00075    0.00671    0.00029
 25 Cu   -0.00113    0.00580   -0.00158
 26 Cu   -0.00148    0.00844   -0.00103
 27 Cu   -0.00157    0.01294    0.00098
 28 Cu   -0.00408    0.01526    0.00110
 29 Cu   -0.00068    0.01403    0.00221
 30 Cu    0.01024   -0.00366    0.04757
 31 Cu    0.00064   -0.01266    0.02596
 32 Cu    0.02110    0.02396    0.06012
 33 Cu    0.00052   -0.00463   -0.03398
 34 Cu   -0.00754    0.01022    0.01132
 35 Cu   -0.00334    0.00419   -0.00181
 36 Cu    0.00263    0.01007    0.00103
 37 Cu   -0.00029    0.00980    0.00176
 38 Cu    0.00523    0.00697    0.05090
 39 Cu   -0.00932   -0.00013    0.04421
 40 Cu    0.00211   -0.00472   -0.03025
 41 Cu    0.01673   -0.03618   -0.00558
 42 Cu    0.02160    0.02275   -0.03534
 43 Cu   -0.00303    0.00564   -0.00216
 44 Cu   -0.00134    0.00845   -0.00074
 45 Cu   -0.00064    0.00556    0.00218
 46 Cu   -0.00139    0.00631   -0.00310
 47 Cu   -0.00223    0.01033    0.00469
 48 H     0.00113    0.00149    0.00132
 49 H    -0.01135    0.00052   -0.00037
 50 H     0.00609   -0.00928    0.00145
 51 H     0.04390   -0.00181   -0.07077
 52 H    -0.03235   -0.22932   -0.30159
 53 H     0.00527    0.00165    0.00136
 54 H    -0.01822    0.00355    0.00471
 55 H     0.00646   -0.00511   -0.00290
 56 H     0.01196    0.04553   -0.02600
 57 H     0.00002   -0.00276    0.00134
 58 H    -0.00531   -0.01337   -0.00603
 59 H    -0.00124   -0.00406    0.00156
 60 H     0.00894   -0.00129    0.01170
 61 H    -0.00617   -0.00491    0.00340
 62 H     0.00080    0.00223    0.00335
 63 H    -0.00700   -0.02203   -0.01302
 64 H    -0.00732   -0.02525    0.00923
 65 O     0.02844   -0.00504    0.02557
 66 O     0.01709   -0.03932   -0.15255
 67 O    -0.00509   -0.00360    0.00743
 68 O    -0.00847   -0.01253   -0.00745
 69 O    -0.00956   -0.00609    0.00304
 70 O     0.00124   -0.02455    0.00442
 71 O    -0.00902    0.01259   -0.00698
 72 O    -0.00879   -0.02570   -0.00300

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H  HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196323    1.499833   14.214224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461284    3.711420   14.194436    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742821    1.495842   14.208819    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026395    3.715076   14.201308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333539    4.462729   16.286792    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044135    2.243600   16.329864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743982    4.446925   16.379035    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497561    2.279548   16.395065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744558    5.919091   14.219792    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031713    8.162303   14.189403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311950    5.935408   14.199482    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600927    8.167246   14.190622    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610487    6.695813   16.286230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324360    8.916948   16.288668    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038541    6.690108   16.283574    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306442    1.491882   14.203515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601461    3.710266   14.193689    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172258    4.468896   16.279367    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614987    2.233524   16.281332    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178156    5.936131   14.194216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462024    8.161377   14.184443    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752045    8.912663   16.268302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460313    6.697509   16.283721    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192266    8.928347   16.272911    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294951    1.227683   20.056502    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132774    2.085685   19.059196    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844690    2.100909   20.847860    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877427    4.271450   19.932738    ( 0.0000,  0.0000,  0.0000)
  52 H      3.599352    3.677192   17.797051    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631073    3.567486   20.086198    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949107    4.682403   19.029906    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491662    1.294612   20.744044    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215484    3.406983   20.180629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433004    5.903883   20.798587    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731604    6.654978   20.967149    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796664    8.694976   20.038801    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990450    8.774954   19.009883    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609167    7.839243   20.442349    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971170    8.474105   18.971805    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692343    5.632034   20.401934    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605769    7.217741   20.555841    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472634    2.105997   19.988069    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845210    4.220096   19.660592    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101142    8.688308   19.928974    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870094    2.170152   21.047158    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034490    6.780128   21.072634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816897    8.711618   19.980613    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102912    4.463586   19.982147    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139215    6.419507   20.832228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:08  -5.78   +inf  -265.928693    3             
iter:   2  12:40:11  -6.79  -4.29  -265.928451    2             
iter:   3  12:41:14  -6.81  -4.57  -265.928379    2             
iter:   4  12:42:18  -7.27  -4.74  -265.928350    2             
iter:   5  12:43:21  -7.74  -5.08  -265.928352    2             

Converged after 5 iterations.

Dipole moment: (28.952357, 26.366271, -0.925096) |e|*Ang

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

Kinetic:       -613.795406
Potential:     +460.562808
External:        +0.000000
XC:            -123.323568
Entropy (-ST):   -0.550435
Local:          +10.903032
--------------------------
Free energy:   -266.203569
Extrapolated:  -265.928352

Fermi level: -3.08606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35897    0.23468
  0   295     -3.25606    0.21138
  0   296     -3.22838    0.20146
  0   297     -3.10630    0.13761

  1   294     -3.47226    0.24485
  1   295     -3.35805    0.23455
  1   296     -3.30928    0.22577
  1   297     -3.19016    0.18476



Forces in eV/Ang:
  0 Cu    0.00289    0.00604    0.04331
  1 Cu    0.00501   -0.00627    0.04992
  2 Cu   -0.01202   -0.00190    0.04476
  3 Cu   -0.00466   -0.00420    0.05242
  4 Cu    0.01553   -0.01218   -0.01365
  5 Cu    0.00749    0.02188   -0.01528
  6 Cu    0.00709    0.01119   -0.01889
  7 Cu    0.00066    0.01593   -0.00778
  8 Cu    0.00169    0.00875    0.00511
  9 Cu    0.00062    0.00181    0.00782
 10 Cu    0.00035    0.00475    0.00371
 11 Cu    0.00099   -0.00030    0.00082
 12 Cu    0.00780    0.01549   -0.00003
 13 Cu   -0.02032    0.02948    0.05669
 14 Cu    0.03110    0.02494   -0.01240
 15 Cu    0.00185    0.00223    0.02780
 16 Cu   -0.00541    0.00686    0.04516
 17 Cu    0.00021    0.01455    0.03564
 18 Cu    0.00013    0.00292    0.05038
 19 Cu    0.00916    0.00306    0.04275
 20 Cu    0.01092   -0.00718   -0.01969
 21 Cu   -0.00097    0.01853   -0.02429
 22 Cu    0.00200    0.00845   -0.00491
 23 Cu   -0.00168    0.00084    0.00870
 24 Cu   -0.00081    0.00737    0.00027
 25 Cu   -0.00116    0.00585   -0.00154
 26 Cu   -0.00136    0.00910   -0.00085
 27 Cu   -0.00102    0.01312    0.00045
 28 Cu   -0.00427    0.01486   -0.00071
 29 Cu   -0.00080    0.01490    0.00145
 30 Cu    0.00989   -0.00294    0.04853
 31 Cu    0.00080   -0.01256    0.02677
 32 Cu    0.02126    0.02447    0.06114
 33 Cu    0.00109   -0.00497   -0.03334
 34 Cu   -0.00764    0.01027    0.01154
 35 Cu   -0.00304    0.00349   -0.00174
 36 Cu    0.00352    0.01031    0.00037
 37 Cu    0.00066    0.00959   -0.00075
 38 Cu    0.00568    0.00623    0.05182
 39 Cu   -0.00894   -0.00018    0.04525
 40 Cu    0.00265   -0.00429   -0.02951
 41 Cu    0.01645   -0.03596   -0.00494
 42 Cu    0.02199    0.02223   -0.03479
 43 Cu   -0.00273    0.00557   -0.00204
 44 Cu   -0.00145    0.00898   -0.00075
 45 Cu   -0.00108    0.00520    0.00087
 46 Cu   -0.00186    0.00638   -0.00301
 47 Cu   -0.00176    0.01002    0.00339
 48 H     0.00387   -0.00284    0.00176
 49 H    -0.00731    0.00083    0.01066
 50 H     0.00222   -0.00901    0.00246
 51 H     0.04371   -0.00143   -0.07128
 52 H    -0.03289   -0.22975   -0.30100
 53 H     0.00622    0.00310    0.00142
 54 H    -0.01857    0.00437    0.00163
 55 H     0.00506   -0.00818   -0.00390
 56 H     0.01210    0.04519   -0.02682
 57 H    -0.00004   -0.00246    0.00146
 58 H    -0.00535   -0.01333   -0.00591
 59 H    -0.00061   -0.00421    0.00158
 60 H     0.00891   -0.00136    0.01121
 61 H    -0.00621   -0.00505    0.00345
 62 H     0.00094    0.00224    0.00417
 63 H    -0.00687   -0.02168   -0.01309
 64 H    -0.00788   -0.02456    0.00893
 65 O     0.01794   -0.00056    0.00751
 66 O     0.01759   -0.03589   -0.14630
 67 O    -0.00530   -0.00356    0.00583
 68 O    -0.00112   -0.00822   -0.00617
 69 O    -0.00865   -0.00549    0.00263
 70 O     0.00016   -0.02395    0.00608
 71 O    -0.00783    0.00961   -0.00161
 72 O    -0.00840   -0.02795   -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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196314    1.499865   14.214238    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461271    3.711426   14.194505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742817    1.495854   14.208825    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026380    3.715074   14.201309    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333502    4.462790   16.286812    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043977    2.243754   16.330169    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744021    4.446955   16.379075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497527    2.279518   16.395148    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744536    5.919081   14.219840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031696    8.162326   14.189412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311930    5.935432   14.199481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600912    8.167287   14.190620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610444    6.695875   16.286240    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324314    8.917023   16.288674    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038499    6.690151   16.283594    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306383    1.491930   14.203583    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601407    3.710279   14.193668    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172170    4.468953   16.279287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614973    2.233571   16.281336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178132    5.936168   14.194186    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462010    8.161410   14.184448    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752022    8.912663   16.268315    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460276    6.697489   16.283725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192232    8.928371   16.272934    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294916    1.227721   20.056524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132767    2.085705   19.059101    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844678    2.100960   20.847837    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877553    4.271391   19.932234    ( 0.0000,  0.0000,  0.0000)
  52 H      3.600600    3.676466   17.796748    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631115    3.567476   20.086193    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948997    4.682422   19.029931    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491648    1.294684   20.744042    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215517    3.407087   20.180328    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433005    5.903856   20.798598    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731595    6.654900   20.967126    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796681    8.694966   20.038811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990500    8.774922   19.009934    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609170    7.839271   20.442337    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971183    8.474142   18.971809    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692332    5.631972   20.401769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605723    7.217631   20.555869    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472741    2.105972   19.988210    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845218    4.219804   19.659634    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101126    8.688319   19.929010    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869980    2.170203   21.047077    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034447    6.780086   21.072655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816923    8.711536   19.980641    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102917    4.463625   19.982085    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139125    6.419376   20.832229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:03  -6.40   +inf  -265.928825    2             
iter:   2  12:46:06  -7.26  -4.51  -265.928824    2             
iter:   3  12:47:09  -7.79  -4.72  -265.928817    2             

Converged after 3 iterations.

Dipole moment: (28.959787, 26.364721, -0.923940) |e|*Ang

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

Kinetic:       -613.844033
Potential:     +460.603818
External:        +0.000000
XC:            -123.316754
Entropy (-ST):   -0.550438
Local:          +10.903371
--------------------------
Free energy:   -266.204036
Extrapolated:  -265.928817

Fermi level: -3.08585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35890    0.23470
  0   295     -3.25589    0.21140
  0   296     -3.22815    0.20145
  0   297     -3.10613    0.13763

  1   294     -3.47206    0.24485
  1   295     -3.35788    0.23455
  1   296     -3.30909    0.22578
  1   297     -3.18989    0.18473



Forces in eV/Ang:
  0 Cu    0.00295    0.00697    0.04113
  1 Cu    0.00479   -0.00609    0.04765
  2 Cu   -0.01175   -0.00093    0.04262
  3 Cu   -0.00438   -0.00397    0.05037
  4 Cu    0.01515   -0.01254   -0.01526
  5 Cu    0.00772    0.02254   -0.01620
  6 Cu    0.00695    0.01107   -0.02100
  7 Cu   -0.00003    0.01654   -0.00945
  8 Cu    0.00289    0.00785    0.00421
  9 Cu    0.00060    0.00267    0.00696
 10 Cu   -0.00107    0.00404    0.00286
 11 Cu    0.00003    0.00096    0.00053
 12 Cu    0.00589    0.01606    0.00129
 13 Cu   -0.02185    0.03136    0.05901
 14 Cu    0.03266    0.02510   -0.01132
 15 Cu    0.00387    0.00192    0.02784
 16 Cu   -0.00566    0.00589    0.04277
 17 Cu    0.00017    0.01425    0.03331
 18 Cu    0.00017    0.00197    0.04797
 19 Cu    0.00889    0.00276    0.04018
 20 Cu    0.01078   -0.00702   -0.02044
 21 Cu   -0.00127    0.01790   -0.02534
 22 Cu    0.00229    0.00787   -0.00566
 23 Cu   -0.00246    0.00162    0.00953
 24 Cu   -0.00188    0.00601    0.00026
 25 Cu   -0.00094    0.00633   -0.00104
 26 Cu   -0.00009    0.00785   -0.00055
 27 Cu   -0.00034    0.01309   -0.00033
 28 Cu   -0.00401    0.01299   -0.00026
 29 Cu   -0.00141    0.01401    0.00128
 30 Cu    0.00955   -0.00197    0.04608
 31 Cu    0.00073   -0.01230    0.02455
 32 Cu    0.02164    0.02520    0.05989
 33 Cu    0.00154   -0.00507   -0.03466
 34 Cu   -0.00729    0.00950    0.00962
 35 Cu   -0.00175    0.00479   -0.00286
 36 Cu    0.00366    0.01183   -0.00093
 37 Cu    0.00081    0.00941   -0.00055
 38 Cu    0.00591    0.00531    0.04952
 39 Cu   -0.00864   -0.00044    0.04291
 40 Cu    0.00308   -0.00403   -0.02968
 41 Cu    0.01612   -0.03556   -0.00520
 42 Cu    0.02196    0.02162   -0.03529
 43 Cu   -0.00194    0.00615   -0.00115
 44 Cu   -0.00156    0.00803   -0.00017
 45 Cu   -0.00214    0.00416    0.00086
 46 Cu   -0.00151    0.00729   -0.00446
 47 Cu   -0.00076    0.00838    0.00257
 48 H     0.00595   -0.00565    0.00270
 49 H    -0.00323    0.00111    0.02126
 50 H    -0.00113   -0.00872    0.00300
 51 H     0.04365   -0.00191   -0.07479
 52 H    -0.03130   -0.23102   -0.29996
 53 H     0.00675    0.00364    0.00127
 54 H    -0.01953    0.00536   -0.00157
 55 H     0.00353   -0.01055   -0.00508
 56 H     0.01247    0.04415   -0.02999
 57 H    -0.00034   -0.00233    0.00146
 58 H    -0.00556   -0.01354   -0.00597
 59 H    -0.00055   -0.00434    0.00150
 60 H     0.00923   -0.00143    0.01020
 61 H    -0.00604   -0.00453    0.00317
 62 H     0.00114    0.00249    0.00520
 63 H    -0.00621   -0.02075   -0.01403
 64 H    -0.00847   -0.02430    0.00859
 65 O     0.01468    0.00243    0.00248
 66 O     0.01506   -0.04119   -0.15779
 67 O    -0.00513   -0.00496    0.00575
 68 O     0.00103   -0.00606   -0.00702
 69 O    -0.00960   -0.00744    0.00308
 70 O     0.00040   -0.02433    0.00552
 71 O    -0.00901    0.00870   -0.00001
 72 O    -0.00959   -0.02838   -0.00376

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196305    1.499906   14.214255    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461254    3.711434   14.194592    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742811    1.495869   14.208831    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026362    3.715074   14.201311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333454    4.462868   16.286839    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043776    2.243952   16.330559    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744072    4.446996   16.379124    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497486    2.279481   16.395254    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744508    5.919069   14.219902    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031673    8.162354   14.189423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311904    5.935463   14.199481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600894    8.167338   14.190618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610390    6.695954   16.286253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324256    8.917115   16.288682    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038444    6.690205   16.283618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306309    1.491991   14.203667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601341    3.710295   14.193640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172060    4.469028   16.279184    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614955    2.233630   16.281340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178102    5.936215   14.194150    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461992    8.161450   14.184455    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751992    8.912661   16.268331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460230    6.697465   16.283728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192190    8.928401   16.272963    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294881    1.227757   20.056555    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132774    2.085732   19.059021    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844651    2.101025   20.847812    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877714    4.271317   19.931585    ( 0.0000,  0.0000,  0.0000)
  52 H      3.602180    3.675534   17.796354    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631171    3.567466   20.086188    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948854    4.682450   19.029951    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491625    1.294764   20.744035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215561    3.407218   20.179937    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433006    5.903822   20.798613    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731583    6.654800   20.967098    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796702    8.694954   20.038824    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990565    8.774882   19.009996    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609174    7.839308   20.442322    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971199    8.474191   18.971818    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692318    5.631894   20.401559    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605662    7.217493   20.555904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472855    2.105954   19.988353    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845226    4.219428   19.658401    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101106    8.688329   19.929054    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869850    2.170279   21.046974    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034392    6.780029   21.072683    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816955    8.711430   19.980678    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102923    4.463669   19.982018    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139008    6.419205   20.832230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:05  -5.52   +inf  -265.931077    3             
iter:   2  12:52:08  -5.30  -3.65  -265.930436    2             
iter:   3  12:53:12  -6.19  -3.73  -265.929436    2             
iter:   4  12:54:15  -7.04  -4.75  -265.929414    2             
iter:   5  12:55:18  -7.71  -5.03  -265.929419    2             

Converged after 5 iterations.

Dipole moment: (28.968167, 26.363148, -0.923928) |e|*Ang

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

Kinetic:       -613.821627
Potential:     +460.580582
External:        +0.000000
XC:            -123.316831
Entropy (-ST):   -0.550421
Local:          +10.903669
--------------------------
Free energy:   -266.204629
Extrapolated:  -265.929419

Fermi level: -3.08547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35842    0.23469
  0   295     -3.25555    0.21141
  0   296     -3.22781    0.20147
  0   297     -3.10577    0.13764

  1   294     -3.47173    0.24485
  1   295     -3.35746    0.23455
  1   296     -3.30871    0.22578
  1   297     -3.18963    0.18479



Forces in eV/Ang:
  0 Cu    0.00283    0.00653    0.04230
  1 Cu    0.00479   -0.00610    0.04885
  2 Cu   -0.01171   -0.00139    0.04379
  3 Cu   -0.00442   -0.00401    0.05147
  4 Cu    0.01518   -0.01222   -0.01401
  5 Cu    0.00760    0.02238   -0.01564
  6 Cu    0.00687    0.01085   -0.01965
  7 Cu    0.00044    0.01638   -0.00824
  8 Cu    0.00199    0.00849    0.00480
  9 Cu    0.00039    0.00204    0.00691
 10 Cu    0.00000    0.00449    0.00328
 11 Cu    0.00080   -0.00019   -0.00023
 12 Cu    0.00874    0.01590   -0.00050
 13 Cu   -0.01963    0.02870    0.05532
 14 Cu    0.02943    0.02665   -0.01589
 15 Cu    0.00099    0.00250    0.02614
 16 Cu   -0.00562    0.00631    0.04404
 17 Cu    0.00025    0.01431    0.03460
 18 Cu    0.00011    0.00243    0.04938
 19 Cu    0.00889    0.00282    0.04163
 20 Cu    0.01067   -0.00702   -0.01993
 21 Cu   -0.00142    0.01825   -0.02465
 22 Cu    0.00208    0.00815   -0.00530
 23 Cu   -0.00211    0.00127    0.00837
 24 Cu   -0.00109    0.00716    0.00012
 25 Cu   -0.00108    0.00602   -0.00143
 26 Cu   -0.00103    0.00885   -0.00066
 27 Cu   -0.00028    0.01312    0.00039
 28 Cu   -0.00398    0.01426   -0.00078
 29 Cu   -0.00080    0.01537    0.00094
 30 Cu    0.00964   -0.00243    0.04749
 31 Cu    0.00078   -0.01238    0.02567
 32 Cu    0.02121    0.02509    0.06107
 33 Cu    0.00152   -0.00498   -0.03366
 34 Cu   -0.00755    0.00993    0.01080
 35 Cu   -0.00228    0.00360   -0.00207
 36 Cu    0.00378    0.01065    0.00004
 37 Cu    0.00101    0.00930   -0.00074
 38 Cu    0.00592    0.00578    0.05072
 39 Cu   -0.00871   -0.00034    0.04417
 40 Cu    0.00294   -0.00405   -0.02971
 41 Cu    0.01632   -0.03595   -0.00491
 42 Cu    0.02227    0.02173   -0.03495
 43 Cu   -0.00221    0.00552   -0.00143
 44 Cu   -0.00149    0.00869   -0.00062
 45 Cu   -0.00155    0.00432    0.00022
 46 Cu   -0.00220    0.00687   -0.00332
 47 Cu   -0.00157    0.00937    0.00311
 48 H     0.00828   -0.00943    0.00296
 49 H     0.00034    0.00149    0.03095
 50 H    -0.00456   -0.00827    0.00395
 51 H     0.04364   -0.00143   -0.07566
 52 H    -0.03186   -0.23180   -0.29899
 53 H     0.00754    0.00488    0.00142
 54 H    -0.01995    0.00604   -0.00416
 55 H     0.00233   -0.01311   -0.00588
 56 H     0.01268    0.04410   -0.03140
 57 H    -0.00039   -0.00216    0.00165
 58 H    -0.00555   -0.01361   -0.00577
 59 H     0.00016   -0.00456    0.00165
 60 H     0.00923   -0.00153    0.00982
 61 H    -0.00614   -0.00477    0.00331
 62 H     0.00116    0.00247    0.00584
 63 H    -0.00626   -0.02089   -0.01441
 64 H    -0.00922   -0.02366    0.00831
 65 O     0.00357    0.00745   -0.01582
 66 O     0.01616   -0.03572   -0.15014
 67 O    -0.00501   -0.00514    0.00396
 68 O     0.00876   -0.00111   -0.00504
 69 O    -0.00847   -0.00652    0.00258
 70 O    -0.00091   -0.02364    0.00766
 71 O    -0.00741    0.00576    0.00574
 72 O    -0.00943   -0.03158   -0.00289

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196293    1.499957   14.214277    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461233    3.711445   14.194699    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742803    1.495888   14.208840    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026338    3.715072   14.201311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333396    4.462967   16.286871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043524    2.244200   16.331048    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744133    4.447051   16.379177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497433    2.279436   16.395385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744472    5.919055   14.219979    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031645    8.162389   14.189437    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311872    5.935502   14.199480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600872    8.167402   14.190616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610322    6.696053   16.286268    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324183    8.917232   16.288691    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038376    6.690275   16.283647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306216    1.492067   14.203773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601258    3.710316   14.193604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171922    4.469122   16.279054    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614933    2.233705   16.281347    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178065    5.936274   14.194104    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461969    8.161501   14.184464    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751954    8.912659   16.268350    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460170    6.697435   16.283733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192138    8.928439   16.272999    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294848    1.227784   20.056597    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132802    2.085767   19.058975    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844598    2.101109   20.847783    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877918    4.271224   19.930758    ( 0.0000,  0.0000,  0.0000)
  52 H      3.604168    3.674350   17.795855    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631246    3.567460   20.086180    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948671    4.682489   19.029961    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491590    1.294850   20.744021    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215617    3.407382   20.179436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433006    5.903781   20.798632    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731566    6.654673   20.967062    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796731    8.694938   20.038841    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990648    8.774832   19.010072    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609179    7.839354   20.442303    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971220    8.474252   18.971833    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692302    5.631798   20.401291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605581    7.217320   20.555946    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472960    2.105950   19.988469    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845233    4.218956   19.656844    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101082    8.688337   19.929103    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869713    2.170391   21.046847    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034324    6.779956   21.072718    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816993    8.711297   19.980728    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102932    4.463714   19.981953    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138859    6.418979   20.832230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:57:00  -5.84   +inf  -265.930754    2             
iter:   2  12:58:04  -5.73  -3.86  -265.930538    2             
iter:   3  12:59:07  -6.59  -3.93  -265.930184    2             
iter:   4  13:00:11  -7.19  -4.76  -265.930192    2             
iter:   5  13:01:14  -7.89  -4.95  -265.930185    2             

Converged after 5 iterations.

Dipole moment: (28.978628, 26.361120, -0.923094) |e|*Ang

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

Kinetic:       -613.844266
Potential:     +460.597888
External:        +0.000000
XC:            -123.312577
Entropy (-ST):   -0.550411
Local:          +10.903975
--------------------------
Free energy:   -266.205391
Extrapolated:  -265.930185

Fermi level: -3.08494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35790    0.23469
  0   295     -3.25508    0.21143
  0   296     -3.22730    0.20148
  0   297     -3.10527    0.13766

  1   294     -3.47124    0.24486
  1   295     -3.35693    0.23455
  1   296     -3.30820    0.22579
  1   297     -3.18916    0.18482



Forces in eV/Ang:
  0 Cu    0.00290    0.00680    0.04175
  1 Cu    0.00474   -0.00600    0.04838
  2 Cu   -0.01163   -0.00108    0.04327
  3 Cu   -0.00428   -0.00388    0.05105
  4 Cu    0.01494   -0.01232   -0.01406
  5 Cu    0.00769    0.02273   -0.01553
  6 Cu    0.00680    0.01056   -0.02008
  7 Cu    0.00036    0.01666   -0.00834
  8 Cu    0.00212    0.00810    0.00474
  9 Cu   -0.00001    0.00230    0.00628
 10 Cu   -0.00042    0.00408    0.00309
 11 Cu    0.00069    0.00002   -0.00067
 12 Cu    0.00906    0.01625   -0.00070
 13 Cu   -0.01947    0.02860    0.05501
 14 Cu    0.02884    0.02741   -0.01761
 15 Cu    0.00072    0.00251    0.02531
 16 Cu   -0.00573    0.00602    0.04337
 17 Cu    0.00018    0.01415    0.03391
 18 Cu    0.00015    0.00213    0.04879
 19 Cu    0.00880    0.00270    0.04090
 20 Cu    0.01052   -0.00685   -0.01987
 21 Cu   -0.00166    0.01806   -0.02478
 22 Cu    0.00216    0.00790   -0.00537
 23 Cu   -0.00251    0.00184    0.00835
 24 Cu   -0.00129    0.00691    0.00019
 25 Cu   -0.00088    0.00638   -0.00103
 26 Cu   -0.00070    0.00868   -0.00008
 27 Cu    0.00019    0.01347   -0.00014
 28 Cu   -0.00365    0.01371   -0.00102
 29 Cu   -0.00074    0.01569    0.00044
 30 Cu    0.00950   -0.00210    0.04690
 31 Cu    0.00069   -0.01228    0.02514
 32 Cu    0.02114    0.02553    0.06126
 33 Cu    0.00172   -0.00499   -0.03355
 34 Cu   -0.00732    0.00952    0.01066
 35 Cu   -0.00164    0.00382   -0.00220
 36 Cu    0.00384    0.01108   -0.00046
 37 Cu    0.00112    0.00898   -0.00110
 38 Cu    0.00599    0.00550    0.05007
 39 Cu   -0.00856   -0.00047    0.04344
 40 Cu    0.00310   -0.00385   -0.02946
 41 Cu    0.01626   -0.03584   -0.00454
 42 Cu    0.02236    0.02135   -0.03469
 43 Cu   -0.00195    0.00570   -0.00079
 44 Cu   -0.00165    0.00842   -0.00011
 45 Cu   -0.00199    0.00376   -0.00023
 46 Cu   -0.00257    0.00754   -0.00412
 47 Cu   -0.00152    0.00869    0.00249
 48 H     0.00985   -0.01168    0.00329
 49 H     0.00313    0.00176    0.03839
 50 H    -0.00691   -0.00795    0.00450
 51 H     0.04335   -0.00126   -0.07794
 52 H    -0.03173   -0.23297   -0.29764
 53 H     0.00784    0.00522    0.00150
 54 H    -0.02038    0.00665   -0.00630
 55 H     0.00133   -0.01472   -0.00663
 56 H     0.01305    0.04341   -0.03428
 57 H    -0.00054   -0.00214    0.00169
 58 H    -0.00573   -0.01370   -0.00570
 59 H     0.00033   -0.00475    0.00164
 60 H     0.00932   -0.00157    0.00902
 61 H    -0.00612   -0.00459    0.00315
 62 H     0.00120    0.00249    0.00641
 63 H    -0.00615   -0.02080   -0.01543
 64 H    -0.00974   -0.02330    0.00792
 65 O    -0.00276    0.01134   -0.02544
 66 O     0.01626   -0.03467   -0.14968
 67 O    -0.00458   -0.00559    0.00324
 68 O     0.01282    0.00171   -0.00431
 69 O    -0.00826   -0.00672    0.00243
 70 O    -0.00143   -0.02288    0.00822
 71 O    -0.00687    0.00440    0.00827
 72 O    -0.00941   -0.03299   -0.00284

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196278    1.500021   14.214304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461206    3.711460   14.194831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742793    1.495910   14.208850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026309    3.715071   14.201308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333327    4.463092   16.286910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043211    2.244506   16.331654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744206    4.447126   16.379230    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497364    2.279382   16.395546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744427    5.919039   14.220073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031610    8.162433   14.189453    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311833    5.935552   14.199480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600845    8.167483   14.190615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610240    6.696178   16.286287    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324093    8.917377   16.288701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038291    6.690365   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     6.306100    1.492162   14.203905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601157    3.710342   14.193560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171751    4.469240   16.278891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614906    2.233796   16.281354    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178019    5.936347   14.194050    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461941    8.161565   14.184475    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751905    8.912654   16.268372    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460095    6.697401   16.283736    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192072    8.928485   16.273043    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294823    1.227797   20.056652    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132862    2.085813   19.058984    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844511    2.101214   20.847751    ( 0.0000,  0.0000,  0.0000)
  51 H      2.878173    4.271109   19.929713    ( 0.0000,  0.0000,  0.0000)
  52 H      3.606643    3.672860   17.795227    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631343    3.567458   20.086171    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948439    4.682543   19.029954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491538    1.294942   20.743996    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215690    3.407584   20.178796    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433005    5.903730   20.798656    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731545    6.654514   20.967018    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796769    8.694916   20.038862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990752    8.774769   19.010162    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609185    7.839413   20.442279    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971247    8.474330   18.971859    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692282    5.631680   20.400953    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605477    7.217107   20.555997    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473044    2.105973   19.988536    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845241    4.218372   19.654899    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101053    8.688344   19.929158    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869575    2.170553   21.046694    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034240    6.779862   21.072761    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817036    8.711132   19.980796    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102945    4.463757   19.981895    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138672    6.418686   20.832230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:55  -5.54   +inf  -265.932293    2             
iter:   2  13:03:58  -5.45  -3.72  -265.931861    2             
iter:   3  13:05:02  -6.28  -3.80  -265.931167    2             
iter:   4  13:06:05  -6.65  -4.59  -265.931161    2             
iter:   5  13:07:08  -7.66  -4.87  -265.931152    2             

Converged after 5 iterations.

Dipole moment: (28.990943, 26.358606, -0.922011) |e|*Ang

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

Kinetic:       -613.854084
Potential:     +460.602950
External:        +0.000000
XC:            -123.309528
Entropy (-ST):   -0.550402
Local:          +10.904711
--------------------------
Free energy:   -266.206353
Extrapolated:  -265.931152

Fermi level: -3.08425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35722    0.23469
  0   295     -3.25447    0.21145
  0   296     -3.22663    0.20148
  0   297     -3.10462    0.13769

  1   294     -3.47059    0.24486
  1   295     -3.35623    0.23455
  1   296     -3.30754    0.22579
  1   297     -3.18855    0.18485



Forces in eV/Ang:
  0 Cu    0.00293    0.00673    0.04120
  1 Cu    0.00478   -0.00592    0.04783
  2 Cu   -0.01162   -0.00117    0.04275
  3 Cu   -0.00423   -0.00381    0.05055
  4 Cu    0.01489   -0.01220   -0.01405
  5 Cu    0.00770    0.02283   -0.01576
  6 Cu    0.00668    0.01047   -0.02036
  7 Cu    0.00048    0.01674   -0.00852
  8 Cu    0.00192    0.00804    0.00464
  9 Cu   -0.00019    0.00242    0.00567
 10 Cu   -0.00034    0.00402    0.00298
 11 Cu    0.00094    0.00008   -0.00108
 12 Cu    0.00933    0.01607   -0.00122
 13 Cu   -0.01928    0.02862    0.05416
 14 Cu    0.02819    0.02778   -0.01969
 15 Cu    0.00076    0.00276    0.02402
 16 Cu   -0.00576    0.00608    0.04286
 17 Cu    0.00013    0.01408    0.03339
 18 Cu    0.00021    0.00219    0.04828
 19 Cu    0.00883    0.00261    0.04033
 20 Cu    0.01041   -0.00686   -0.02018
 21 Cu   -0.00174    0.01809   -0.02499
 22 Cu    0.00205    0.00795   -0.00573
 23 Cu   -0.00246    0.00200    0.00779
 24 Cu   -0.00112    0.00682   -0.00011
 25 Cu   -0.00077    0.00628   -0.00113
 26 Cu   -0.00083    0.00858   -0.00016
 27 Cu    0.00038    0.01323   -0.00060
 28 Cu   -0.00359    0.01345   -0.00151
 29 Cu   -0.00040    0.01577   -0.00018
 30 Cu    0.00946   -0.00216    0.04631
 31 Cu    0.00061   -0.01221    0.02459
 32 Cu    0.02089    0.02572    0.06130
 33 Cu    0.00175   -0.00482   -0.03361
 34 Cu   -0.00710    0.00936    0.01026
 35 Cu   -0.00137    0.00384   -0.00228
 36 Cu    0.00375    0.01095   -0.00107
 37 Cu    0.00118    0.00896   -0.00167
 38 Cu    0.00598    0.00559    0.04948
 39 Cu   -0.00853   -0.00052    0.04285
 40 Cu    0.00305   -0.00381   -0.02984
 41 Cu    0.01634   -0.03598   -0.00464
 42 Cu    0.02248    0.02122   -0.03488
 43 Cu   -0.00191    0.00543   -0.00064
 44 Cu   -0.00168    0.00830   -0.00038
 45 Cu   -0.00200    0.00375   -0.00073
 46 Cu   -0.00271    0.00790   -0.00466
 47 Cu   -0.00150    0.00863    0.00188
 48 H     0.01062   -0.01277    0.00337
 49 H     0.00417    0.00201    0.04089
 50 H    -0.00801   -0.00745    0.00467
 51 H     0.04284   -0.00141   -0.08198
 52 H    -0.03060   -0.23489   -0.29610
 53 H     0.00808    0.00535    0.00158
 54 H    -0.02094    0.00701   -0.00691
 55 H     0.00080   -0.01484   -0.00699
 56 H     0.01364    0.04248   -0.03863
 57 H    -0.00073   -0.00230    0.00178
 58 H    -0.00583   -0.01402   -0.00558
 59 H     0.00057   -0.00504    0.00174
 60 H     0.00950   -0.00172    0.00864
 61 H    -0.00615   -0.00446    0.00305
 62 H     0.00116    0.00247    0.00655
 63 H    -0.00590   -0.02071   -0.01704
 64 H    -0.01028   -0.02354    0.00771
 65 O    -0.00657    0.01354   -0.03088
 66 O     0.01476   -0.03627   -0.15038
 67 O    -0.00467   -0.00590    0.00322
 68 O     0.01498    0.00415   -0.00407
 69 O    -0.00843   -0.00734    0.00260
 70 O    -0.00162   -0.02240    0.00893
 71 O    -0.00652    0.00339    0.01028
 72 O    -0.01049   -0.03424   -0.00327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H  HO  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196259    1.500099   14.214338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461170    3.711478   14.194990    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742780    1.495937   14.208863    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026275    3.715069   14.201302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333246    4.463247   16.286954    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042826    2.244885   16.332402    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744292    4.447226   16.379280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497277    2.279318   16.395741    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744370    5.919021   14.220188    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031566    8.162487   14.189473    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311785    5.935614   14.199481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600812    8.167582   14.190614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610141    6.696333   16.286308    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323982    8.917555   16.288712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038188    6.690478   16.283722    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305957    1.492278   14.204067    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601035    3.710375   14.193505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171540    4.469387   16.278688    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614873    2.233909   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     1.177963    5.936437   14.193984    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461904    8.161643   14.184489    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751843    8.912648   16.268396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459999    6.697362   16.283738    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191992    8.928540   16.273094    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294806    1.227789   20.056725    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132960    2.085872   19.059064    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844379    2.101347   20.847717    ( 0.0000,  0.0000,  0.0000)
  51 H      2.878489    4.270966   19.928396    ( 0.0000,  0.0000,  0.0000)
  52 H      3.609703    3.670992   17.794440    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631468    3.567461   20.086160    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948146    4.682615   19.029927    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491464    1.295039   20.743957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215784    3.407831   20.177979    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433003    5.903668   20.798687    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731518    6.654315   20.966963    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796819    8.694888   20.038888    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990882    8.774691   19.010270    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609192    7.839486   20.442249    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971281    8.474427   18.971896    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692260    5.631534   20.400526    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605343    7.216845   20.556058    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473094    2.106031   19.988532    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845248    4.217649   19.652483    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101017    8.688346   19.929220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869441    2.170779   21.046510    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034137    6.779742   21.072815    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817085    8.710929   19.980886    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102964    4.463798   19.981851    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138436    6.418309   20.832229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:50  -5.26   +inf  -265.934878    2             
iter:   2  13:09:53  -5.10  -3.55  -265.933980    2             
iter:   3  13:10:56  -5.94  -3.63  -265.932399    2             
iter:   4  13:12:00  -6.39  -4.49  -265.932371    2             
iter:   5  13:13:03  -7.41  -4.78  -265.932364    2             

Converged after 5 iterations.

Dipole moment: (29.005576, 26.355620, -0.920772) |e|*Ang

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

Kinetic:       -613.857605
Potential:     +460.602044
External:        +0.000000
XC:            -123.307289
Entropy (-ST):   -0.550385
Local:          +10.905679
--------------------------
Free energy:   -266.207556
Extrapolated:  -265.932364

Fermi level: -3.08337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35632    0.23469
  0   295     -3.25367    0.21148
  0   296     -3.22577    0.20149
  0   297     -3.10378    0.13772

  1   294     -3.46976    0.24486
  1   295     -3.35534    0.23454
  1   296     -3.30667    0.22579
  1   297     -3.18777    0.18490



Forces in eV/Ang:
  0 Cu    0.00295    0.00674    0.04089
  1 Cu    0.00476   -0.00583    0.04756
  2 Cu   -0.01155   -0.00116    0.04241
  3 Cu   -0.00413   -0.00370    0.05031
  4 Cu    0.01476   -0.01213   -0.01383
  5 Cu    0.00776    0.02306   -0.01574
  6 Cu    0.00654    0.01026   -0.02051
  7 Cu    0.00057    0.01691   -0.00848
  8 Cu    0.00176    0.00789    0.00448
  9 Cu   -0.00047    0.00253    0.00479
 10 Cu   -0.00038    0.00385    0.00273
 11 Cu    0.00113    0.00010   -0.00170
 12 Cu    0.00980    0.01597   -0.00185
 13 Cu   -0.01882    0.02839    0.05289
 14 Cu    0.02730    0.02823   -0.02212
 15 Cu    0.00055    0.00301    0.02241
 16 Cu   -0.00584    0.00602    0.04255
 17 Cu    0.00007    0.01397    0.03301
 18 Cu    0.00026    0.00217    0.04799
 19 Cu    0.00880    0.00250    0.03996
 20 Cu    0.01023   -0.00677   -0.02026
 21 Cu   -0.00193    0.01804   -0.02504
 22 Cu    0.00197    0.00789   -0.00589
 23 Cu   -0.00253    0.00233    0.00713
 24 Cu   -0.00101    0.00675   -0.00038
 25 Cu   -0.00062    0.00628   -0.00114
 26 Cu   -0.00088    0.00850   -0.00009
 27 Cu    0.00075    0.01314   -0.00115
 28 Cu   -0.00344    0.01319   -0.00203
 29 Cu   -0.00005    0.01603   -0.00097
 30 Cu    0.00937   -0.00214    0.04596
 31 Cu    0.00051   -0.01213    0.02428
 32 Cu    0.02061    0.02607    0.06161
 33 Cu    0.00188   -0.00469   -0.03341
 34 Cu   -0.00686    0.00911    0.00988
 35 Cu   -0.00093    0.00381   -0.00238
 36 Cu    0.00367    0.01087   -0.00171
 37 Cu    0.00121    0.00880   -0.00232
 38 Cu    0.00601    0.00560    0.04906
 39 Cu   -0.00842   -0.00060    0.04239
 40 Cu    0.00307   -0.00370   -0.02995
 41 Cu    0.01641   -0.03608   -0.00446
 42 Cu    0.02265    0.02096   -0.03478
 43 Cu   -0.00177    0.00520   -0.00034
 44 Cu   -0.00172    0.00817   -0.00051
 45 Cu   -0.00209    0.00363   -0.00135
 46 Cu   -0.00299    0.00844   -0.00537
 47 Cu   -0.00151    0.00840    0.00112
 48 H     0.01003   -0.01181    0.00297
 49 H     0.00293    0.00217    0.03719
 50 H    -0.00714   -0.00690    0.00439
 51 H     0.04202   -0.00156   -0.08668
 52 H    -0.02931   -0.23715   -0.29448
 53 H     0.00793    0.00485    0.00176
 54 H    -0.02127    0.00695   -0.00560
 55 H     0.00102   -0.01304   -0.00675
 56 H     0.01434    0.04151   -0.04383
 57 H    -0.00087   -0.00268    0.00185
 58 H    -0.00593   -0.01443   -0.00545
 59 H     0.00063   -0.00539    0.00188
 60 H     0.00962   -0.00192    0.00865
 61 H    -0.00624   -0.00440    0.00297
 62 H     0.00102    0.00234    0.00617
 63 H    -0.00588   -0.02111   -0.01922
 64 H    -0.01067   -0.02426    0.00759
 65 O    -0.00752    0.01419   -0.03117
 66 O     0.01352   -0.03763   -0.14719
 67 O    -0.00469   -0.00584    0.00365
 68 O     0.01480    0.00539   -0.00390
 69 O    -0.00869   -0.00771    0.00267
 70 O    -0.00151   -0.02153    0.00933
 71 O    -0.00585    0.00329    0.01058
 72 O    -0.01167   -0.03504   -0.00359

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196235    1.500195   14.214379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461124    3.711501   14.195180    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742763    1.495969   14.208878    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026233    3.715066   14.201289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333152    4.463441   16.287004    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042354    2.245352   16.333318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744393    4.447358   16.379316    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497168    2.279246   16.395974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744298    5.919002   14.220325    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031512    8.162554   14.189496    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311727    5.935691   14.199481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600771    8.167705   14.190615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610022    6.696526   16.286330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323847    8.917773   16.288722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038064    6.690622   16.283766    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305782    1.492419   14.204266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600887    3.710415   14.193436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171282    4.469569   16.278435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614834    2.234048   16.281366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177895    5.936547   14.193906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461859    8.161739   14.184506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751766    8.912638   16.268421    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459880    6.697319   16.283735    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191893    8.928608   16.273153    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294801    1.227759   20.056816    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133102    2.085947   19.059222    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844198    2.101514   20.847678    ( 0.0000,  0.0000,  0.0000)
  51 H      2.878877    4.270789   19.926733    ( 0.0000,  0.0000,  0.0000)
  52 H      3.613470    3.668650   17.793453    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631626    3.567470   20.086148    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947778    4.682710   19.029878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491366    1.295146   20.743901    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215906    3.408132   20.176932    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432998    5.903590   20.798726    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731482    6.654066   20.966897    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796883    8.694849   20.038921    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991046    8.774595   19.010399    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609200    7.839576   20.442211    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971323    8.474547   18.971946    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692234    5.631353   20.399986    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605170    7.216519   20.556131    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473102    2.106134   19.988441    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845249    4.216752   19.649501    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100974    8.688345   19.929292    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869313    2.171085   21.046288    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034009    6.779590   21.072881    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817141    8.710682   19.981006    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102991    4.463835   19.981823    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138137    6.417826   20.832225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:55  -5.04   +inf  -265.937989    2             
iter:   2  13:15:58  -4.89  -3.44  -265.936533    2             
iter:   3  13:17:02  -5.73  -3.53  -265.933932    2             
iter:   4  13:18:05  -6.17  -4.38  -265.933871    2             
iter:   5  13:19:08  -7.10  -4.67  -265.933863    2             
iter:   6  13:20:12  -7.20  -4.67  -265.933840    2             
iter:   7  13:21:15  -7.75  -4.97  -265.933847    2             

Converged after 7 iterations.

Dipole moment: (29.022583, 26.352583, -0.921017) |e|*Ang

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

Kinetic:       -613.889611
Potential:     +460.629035
External:        +0.000000
XC:            -123.302409
Entropy (-ST):   -0.550372
Local:          +10.904324
--------------------------
Free energy:   -266.209033
Extrapolated:  -265.933847

Fermi level: -3.08287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35580    0.23468
  0   295     -3.25327    0.21151
  0   296     -3.22527    0.20149
  0   297     -3.10336    0.13776

  1   294     -3.46925    0.24486
  1   295     -3.35483    0.23454
  1   296     -3.30620    0.22580
  1   297     -3.18746    0.18500



Forces in eV/Ang:
  0 Cu    0.00255    0.00596    0.04306
  1 Cu    0.00519   -0.00635    0.04970
  2 Cu   -0.01181   -0.00216    0.04438
  3 Cu   -0.00469   -0.00436    0.05229
  4 Cu    0.01445   -0.01170   -0.01183
  5 Cu    0.00715    0.02212   -0.01508
  6 Cu    0.00693    0.01009   -0.01920
  7 Cu    0.00131    0.01605   -0.00718
  8 Cu    0.00132    0.00804    0.00460
  9 Cu    0.00071    0.00197    0.00619
 10 Cu    0.00122    0.00495    0.00543
 11 Cu    0.00179   -0.00094    0.00050
 12 Cu    0.00958    0.01515   -0.00122
 13 Cu   -0.01657    0.02661    0.05137
 14 Cu    0.02544    0.03087   -0.02665
 15 Cu   -0.00138    0.00428    0.02267
 16 Cu   -0.00520    0.00687    0.04501
 17 Cu    0.00042    0.01448    0.03535
 18 Cu    0.00003    0.00307    0.05045
 19 Cu    0.00921    0.00299    0.04251
 20 Cu    0.01073   -0.00689   -0.01955
 21 Cu   -0.00165    0.01921   -0.02328
 22 Cu    0.00174    0.00899   -0.00544
 23 Cu   -0.00140    0.00218    0.00643
 24 Cu   -0.00069    0.00737   -0.00013
 25 Cu   -0.00146    0.00586   -0.00120
 26 Cu   -0.00185    0.00883   -0.00085
 27 Cu   -0.00079    0.01267    0.00069
 28 Cu   -0.00529    0.01604   -0.00061
 29 Cu    0.00006    0.01573    0.00104
 30 Cu    0.01002   -0.00289    0.04812
 31 Cu    0.00064   -0.01256    0.02648
 32 Cu    0.02033    0.02524    0.06254
 33 Cu    0.00158   -0.00446   -0.03223
 34 Cu   -0.00852    0.01034    0.01266
 35 Cu   -0.00305    0.00343   -0.00146
 36 Cu    0.00522    0.00859    0.00255
 37 Cu   -0.00099    0.00971   -0.00046
 38 Cu    0.00560    0.00652    0.05119
 39 Cu   -0.00920   -0.00001    0.04474
 40 Cu    0.00254   -0.00358   -0.02983
 41 Cu    0.01632   -0.03640   -0.00362
 42 Cu    0.02248    0.02166   -0.03345
 43 Cu   -0.00243    0.00535   -0.00164
 44 Cu   -0.00141    0.00851   -0.00106
 45 Cu   -0.00090    0.00574    0.00059
 46 Cu   -0.00197    0.00696   -0.00246
 47 Cu   -0.00158    0.00985    0.00311
 48 H     0.00799   -0.00817    0.00262
 49 H    -0.00138    0.00161    0.02571
 50 H    -0.00367   -0.00703    0.00430
 51 H     0.04119   -0.00016   -0.08569
 52 H    -0.03188   -0.23783   -0.29292
 53 H     0.00725    0.00393    0.00244
 54 H    -0.01962    0.00608   -0.00171
 55 H     0.00224   -0.00921   -0.00509
 56 H     0.01430    0.04194   -0.04590
 57 H    -0.00053   -0.00330    0.00185
 58 H    -0.00614   -0.01426   -0.00503
 59 H     0.00065   -0.00553    0.00218
 60 H     0.00907   -0.00179    0.00925
 61 H    -0.00673   -0.00518    0.00350
 62 H     0.00071    0.00169    0.00543
 63 H    -0.00753   -0.02376   -0.02073
 64 H    -0.01032   -0.02461    0.00748
 65 O    -0.00053    0.00886   -0.01595
 66 O     0.02179   -0.02356   -0.11548
 67 O    -0.00249   -0.00314    0.00431
 68 O     0.00852    0.00043   -0.00127
 69 O    -0.00647   -0.00305    0.00108
 70 O    -0.00224   -0.01786    0.00920
 71 O    -0.00201    0.00600    0.00446
 72 O    -0.00902   -0.03485   -0.00008

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196204    1.500305   14.214420    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461088    3.711530   14.195403    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742754    1.496010   14.208904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026196    3.715058   14.201292    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333083    4.463667   16.287067    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041831    2.245880   16.334382    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744576    4.447542   16.379352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497025    2.279126   16.396198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744224    5.918988   14.220479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031458    8.162637   14.189524    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311667    5.935782   14.199480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600724    8.167849   14.190614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609906    6.696738   16.286362    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323698    8.918029   16.288737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037940    6.690797   16.283824    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305587    1.492588   14.204499    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600735    3.710466   14.193370    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171067    4.469758   16.278222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614789    2.234208   16.281377    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177822    5.936668   14.193828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461811    8.161853   14.184526    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751689    8.912636   16.268458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459765    6.697274   16.283742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191782    8.928682   16.273226    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294808    1.227713   20.056920    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133259    2.086040   19.059448    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843971    2.101720   20.847618    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879339    4.270580   19.924633    ( 0.0000,  0.0000,  0.0000)
  52 H      3.617207    3.666008   17.792127    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631830    3.567483   20.086137    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947335    4.682830   19.029819    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491242    1.295287   20.743802    ( 0.0000,  0.0000,  0.0000)
  56 H      4.216080    3.408477   20.175536    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432991    5.903493   20.798774    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731435    6.653759   20.966816    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796960    8.694795   20.038963    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991246    8.774494   19.010560    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609205    7.839684   20.442166    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971374    8.474688   18.972006    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692208    5.631129   20.399305    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604956    7.216120   20.556214    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473088    2.106273   19.988303    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845263    4.215694   19.645908    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100929    8.688344   19.929375    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869166    2.171485   21.045998    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033857    6.779413   21.072959    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817202    8.710396   19.981164    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103055    4.463875   19.981798    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137772    6.417222   20.832236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:56  -5.44   +inf  -265.935940    2             
iter:   2  13:23:59  -6.12  -3.97  -265.935817    2             
iter:   3  13:25:02  -6.81  -4.05  -265.935705    2             
iter:   4  13:26:06  -6.71  -4.35  -265.935675    2             
iter:   5  13:27:09  -7.03  -4.56  -265.935643    2             
iter:   6  13:28:12  -7.95  -4.79  -265.935644    2             

Converged after 6 iterations.

Dipole moment: (29.042409, 26.347880, -0.919179) |e|*Ang

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

Kinetic:       -613.915191
Potential:     +460.647213
External:        +0.000000
XC:            -123.298353
Entropy (-ST):   -0.550357
Local:          +10.905866
--------------------------
Free energy:   -266.210822
Extrapolated:  -265.935644

Fermi level: -3.08166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35467    0.23469
  0   295     -3.25220    0.21156
  0   296     -3.22407    0.20149
  0   297     -3.10221    0.13780

  1   294     -3.46812    0.24486
  1   295     -3.35364    0.23455
  1   296     -3.30505    0.22581
  1   297     -3.18636    0.18505



Forces in eV/Ang:
  0 Cu    0.00244    0.00611    0.04205
  1 Cu    0.00504   -0.00612    0.04858
  2 Cu   -0.01160   -0.00195    0.04344
  3 Cu   -0.00460   -0.00410    0.05115
  4 Cu    0.01428   -0.01167   -0.01160
  5 Cu    0.00717    0.02256   -0.01527
  6 Cu    0.00671    0.00971   -0.01934
  7 Cu    0.00142    0.01648   -0.00702
  8 Cu    0.00081    0.00778    0.00510
  9 Cu   -0.00034    0.00220    0.00478
 10 Cu    0.00115    0.00424    0.00480
 11 Cu    0.00234   -0.00096   -0.00094
 12 Cu    0.01220    0.01570   -0.00225
 13 Cu   -0.01552    0.02519    0.04895
 14 Cu    0.02332    0.03233   -0.03121
 15 Cu   -0.00237    0.00418    0.02004
 16 Cu   -0.00523    0.00668    0.04387
 17 Cu    0.00051    0.01419    0.03439
 18 Cu   -0.00007    0.00289    0.04935
 19 Cu    0.00902    0.00276    0.04140
 20 Cu    0.01052   -0.00667   -0.01981
 21 Cu   -0.00202    0.01898   -0.02359
 22 Cu    0.00178    0.00877   -0.00584
 23 Cu   -0.00181    0.00286    0.00593
 24 Cu   -0.00044    0.00754    0.00002
 25 Cu   -0.00099    0.00593   -0.00065
 26 Cu   -0.00195    0.00879    0.00014
 27 Cu    0.00040    0.01270    0.00155
 28 Cu   -0.00446    0.01468   -0.00067
 29 Cu    0.00083    0.01735    0.00053
 30 Cu    0.00992   -0.00266    0.04709
 31 Cu    0.00070   -0.01239    0.02533
 32 Cu    0.02002    0.02585    0.06286
 33 Cu    0.00180   -0.00436   -0.03213
 34 Cu   -0.00776    0.00957    0.01209
 35 Cu   -0.00193    0.00309   -0.00102
 36 Cu    0.00345    0.00960    0.00109
 37 Cu   -0.00015    0.00894   -0.00163
 38 Cu    0.00577    0.00634    0.04993
 39 Cu   -0.00907   -0.00023    0.04358
 40 Cu    0.00268   -0.00341   -0.03024
 41 Cu    0.01627   -0.03649   -0.00352
 42 Cu    0.02268    0.02127   -0.03361
 43 Cu   -0.00219    0.00484   -0.00027
 44 Cu   -0.00149    0.00830   -0.00061
 45 Cu   -0.00117    0.00427    0.00020
 46 Cu   -0.00324    0.00855   -0.00242
 47 Cu   -0.00190    0.00901    0.00322
 48 H     0.00475   -0.00312    0.00151
 49 H    -0.00704    0.00148    0.00966
 50 H     0.00062   -0.00617    0.00319
 51 H     0.03961   -0.00092   -0.09344
 52 H    -0.03013   -0.24161   -0.29054
 53 H     0.00681    0.00285    0.00276
 54 H    -0.01998    0.00553    0.00343
 55 H     0.00381   -0.00321   -0.00366
 56 H     0.01541    0.03992   -0.05392
 57 H    -0.00079   -0.00381    0.00204
 58 H    -0.00586   -0.01496   -0.00478
 59 H     0.00039   -0.00615    0.00253
 60 H     0.00915   -0.00230    0.01047
 61 H    -0.00689   -0.00514    0.00344
 62 H     0.00039    0.00138    0.00405
 63 H    -0.00749   -0.02453   -0.02441
 64 H    -0.01040   -0.02687    0.00776
 65 O     0.00641    0.00496   -0.00279
 66 O     0.01832   -0.02895   -0.11819
 67 O    -0.00332   -0.00304    0.00606
 68 O     0.00266   -0.00046   -0.00189
 69 O    -0.00753   -0.00453    0.00168
 70 O    -0.00087   -0.01759    0.00910
 71 O    -0.00206    0.00765    0.00251
 72 O    -0.01254   -0.03405   -0.00174

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196162    1.500431   14.214461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461061    3.711566   14.195660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742754    1.496057   14.208941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026165    3.715044   14.201308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333056    4.463935   16.287141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041251    2.246479   16.335614    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744847    4.447793   16.379368    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496837    2.278950   16.396402    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744145    5.918984   14.220652    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031403    8.162740   14.189560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311606    5.935890   14.199479    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600669    8.168020   14.190616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609798    6.696976   16.286408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323535    8.918326   16.288756    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037818    6.691016   16.283899    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305370    1.492786   14.204772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600579    3.710531   14.193310    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170896    4.469958   16.278052    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614739    2.234390   16.281393    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177742    5.936799   14.193755    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461759    8.161987   14.184553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751611    8.912637   16.268506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459651    6.697233   16.283763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191657    8.928761   16.273316    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294819    1.227667   20.057035    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133413    2.086153   19.059694    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843706    2.101976   20.847529    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879883    4.270328   19.921976    ( 0.0000,  0.0000,  0.0000)
  52 H      3.620916    3.662983   17.790395    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632088    3.567496   20.086132    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946800    4.682977   19.029767    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491095    1.295492   20.743660    ( 0.0000,  0.0000,  0.0000)
  56 H      4.216321    3.408869   20.173689    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432981    5.903372   20.798833    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731374    6.653377   20.966720    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797052    8.694719   20.039017    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991490    8.774384   19.010763    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609205    7.839812   20.442111    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971436    8.474853   18.972074    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692183    5.630849   20.398440    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604690    7.215622   20.556311    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473078    2.106440   19.988159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845279    4.214420   19.641571    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100877    8.688346   19.929478    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868976    2.171992   21.045626    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033673    6.779200   21.073055    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817273    8.710061   19.981367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103163    4.463928   19.981768    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137311    6.416473   20.832258    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:54  -5.28   +inf  -265.938517    3             
iter:   2  13:31:57  -5.71  -3.79  -265.938257    2             
iter:   3  13:33:00  -6.44  -3.88  -265.937912    2             
iter:   4  13:34:04  -6.19  -4.25  -265.937823    2             
iter:   5  13:35:07  -7.36  -4.61  -265.937818    2             
iter:   6  13:36:11  -7.01  -4.61  -265.937833    2             
iter:   7  13:37:14  -7.65  -4.88  -265.937824    2             

Converged after 7 iterations.

Dipole moment: (29.064385, 26.343502, -0.919058) |e|*Ang

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

Kinetic:       -613.958054
Potential:     +460.682519
External:        +0.000000
XC:            -123.291227
Entropy (-ST):   -0.550304
Local:          +10.904090
--------------------------
Free energy:   -266.212976
Extrapolated:  -265.937824

Fermi level: -3.08106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35404    0.23469
  0   295     -3.25173    0.21160
  0   296     -3.22348    0.20150
  0   297     -3.10169    0.13784

  1   294     -3.46752    0.24486
  1   295     -3.35305    0.23455
  1   296     -3.30451    0.22582
  1   297     -3.18593    0.18513



Forces in eV/Ang:
  0 Cu    0.00262    0.00616    0.04316
  1 Cu    0.00522   -0.00642    0.04984
  2 Cu   -0.01160   -0.00195    0.04444
  3 Cu   -0.00449   -0.00441    0.05244
  4 Cu    0.01390   -0.01175   -0.01040
  5 Cu    0.00707    0.02244   -0.01433
  6 Cu    0.00688    0.00923   -0.01900
  7 Cu    0.00169    0.01626   -0.00648
  8 Cu    0.00091    0.00709    0.00519
  9 Cu   -0.00014    0.00190    0.00532
 10 Cu    0.00115    0.00454    0.00674
 11 Cu    0.00242   -0.00122    0.00093
 12 Cu    0.01060    0.01511   -0.00003
 13 Cu   -0.01446    0.02476    0.05002
 14 Cu    0.02242    0.03440   -0.03436
 15 Cu   -0.00237    0.00555    0.02145
 16 Cu   -0.00527    0.00664    0.04497
 17 Cu    0.00030    0.01442    0.03534
 18 Cu    0.00013    0.00289    0.05057
 19 Cu    0.00917    0.00296    0.04239
 20 Cu    0.01053   -0.00636   -0.01894
 21 Cu   -0.00202    0.01936   -0.02249
 22 Cu    0.00162    0.00905   -0.00514
 23 Cu   -0.00158    0.00351    0.00563
 24 Cu   -0.00049    0.00743    0.00036
 25 Cu   -0.00108    0.00629    0.00007
 26 Cu   -0.00176    0.00866    0.00063
 27 Cu   -0.00042    0.01313    0.00253
 28 Cu   -0.00519    0.01616    0.00155
 29 Cu    0.00100    0.01642    0.00265
 30 Cu    0.00976   -0.00264    0.04805
 31 Cu    0.00039   -0.01249    0.02660
 32 Cu    0.01965    0.02590    0.06406
 33 Cu    0.00184   -0.00432   -0.03081
 34 Cu   -0.00828    0.00980    0.01368
 35 Cu   -0.00229    0.00327   -0.00047
 36 Cu    0.00493    0.00853    0.00403
 37 Cu   -0.00198    0.00929    0.00140
 38 Cu    0.00562    0.00639    0.05098
 39 Cu   -0.00903    0.00006    0.04450
 40 Cu    0.00249   -0.00287   -0.02915
 41 Cu    0.01630   -0.03629   -0.00238
 42 Cu    0.02269    0.02118   -0.03200
 43 Cu   -0.00260    0.00562   -0.00015
 44 Cu   -0.00199    0.00835   -0.00000
 45 Cu   -0.00134    0.00601    0.00271
 46 Cu   -0.00274    0.00839   -0.00066
 47 Cu   -0.00171    0.00939    0.00461
 48 H     0.00105    0.00314    0.00075
 49 H    -0.01342    0.00065   -0.00777
 50 H     0.00563   -0.00616    0.00271
 51 H     0.03761   -0.00015   -0.09313
 52 H    -0.03226   -0.24430   -0.28699
 53 H     0.00595    0.00170    0.00343
 54 H    -0.01829    0.00441    0.00901
 55 H     0.00570    0.00305   -0.00126
 56 H     0.01555    0.03832   -0.05690
 57 H    -0.00055   -0.00430    0.00214
 58 H    -0.00611   -0.01474   -0.00431
 59 H    -0.00005   -0.00626    0.00282
 60 H     0.00847   -0.00221    0.01193
 61 H    -0.00743   -0.00575    0.00386
 62 H     0.00003    0.00083    0.00343
 63 H    -0.00910   -0.02743   -0.02681
 64 H    -0.00923   -0.02851    0.00799
 65 O     0.01902   -0.00366    0.02142
 66 O     0.02684   -0.01472   -0.09291
 67 O    -0.00119   -0.00038    0.00656
 68 O    -0.00703   -0.00845   -0.00063
 69 O    -0.00618   -0.00073   -0.00025
 70 O    -0.00017   -0.01331    0.00655
 71 O     0.00078    0.01095   -0.00736
 72 O    -0.01026   -0.03194    0.00093

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196106    1.500574   14.214503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461045    3.711609   14.195961    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742765    1.496115   14.209000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026144    3.715021   14.201350    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333070    4.464251   16.287242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040608    2.247158   16.337055    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745222    4.448132   16.379354    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496594    2.278710   16.396584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744062    5.918994   14.220846    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031347    8.162865   14.189607    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311545    5.936020   14.199481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600606    8.168221   14.190623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609695    6.697246   16.286477    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323354    8.918678   16.288793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037701    6.691282   16.284004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305125    1.493021   14.205101    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600420    3.710611   14.193259    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170787    4.470167   16.277949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614676    2.234600   16.281428    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177653    5.936948   14.193688    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461700    8.162145   14.184590    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751531    8.912649   16.268581    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459542    6.697195   16.283809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191515    8.928846   16.273433    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294815    1.227652   20.057160    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133532    2.086286   19.059880    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843420    2.102295   20.847404    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880514    4.270023   19.918638    ( 0.0000,  0.0000,  0.0000)
  52 H      3.624588    3.659508   17.788225    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632407    3.567505   20.086134    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946160    4.683153   19.029752    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490927    1.295806   20.743476    ( 0.0000,  0.0000,  0.0000)
  56 H      4.216642    3.409304   20.171272    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432968    5.903218   20.798908    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731295    6.652905   20.966608    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797160    8.694617   20.039087    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991787    8.774265   19.011026    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609198    7.839964   20.442046    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971508    8.475046   18.972146    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692153    5.630489   20.397338    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604366    7.214997   20.556425    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473131    2.106599   19.988124    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845335    4.212947   19.636443    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100827    8.688363   19.929609    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868685    2.172595   21.045159    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033455    6.778961   21.073162    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817360    8.709689   19.981613    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103341    4.464009   19.981683    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136746    6.415556   20.832306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:38:55  -5.20   +inf  -265.940726    3             
iter:   2  13:39:58  -6.04  -3.87  -265.940648    2             
iter:   3  13:41:02  -6.81  -4.02  -265.940479    2             
iter:   4  13:42:05  -6.40  -4.23  -265.940472    2             
iter:   5  13:43:09  -6.96  -4.46  -265.940431    3             
iter:   6  13:44:12  -7.47  -4.67  -265.940423    2             

Converged after 6 iterations.

Dipole moment: (29.090394, 26.336789, -0.916826) |e|*Ang

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

Kinetic:       -614.038917
Potential:     +460.747252
External:        +0.000000
XC:            -123.279816
Entropy (-ST):   -0.550270
Local:          +10.906193
--------------------------
Free energy:   -266.215558
Extrapolated:  -265.940423

Fermi level: -3.07967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35268    0.23470
  0   295     -3.25050    0.21166
  0   296     -3.22212    0.20151
  0   297     -3.10040    0.13791

  1   294     -3.46619    0.24487
  1   295     -3.35165    0.23455
  1   296     -3.30318    0.22584
  1   297     -3.18458    0.18515



Forces in eV/Ang:
  0 Cu    0.00250    0.00624    0.04180
  1 Cu    0.00491   -0.00564    0.04855
  2 Cu   -0.01121   -0.00185    0.04293
  3 Cu   -0.00421   -0.00358    0.05110
  4 Cu    0.01374   -0.01090   -0.00984
  5 Cu    0.00743    0.02339   -0.01471
  6 Cu    0.00628    0.00957   -0.01895
  7 Cu    0.00156    0.01721   -0.00638
  8 Cu    0.00071    0.00773    0.00530
  9 Cu   -0.00104    0.00272    0.00287
 10 Cu    0.00119    0.00461    0.00535
 11 Cu    0.00289   -0.00059   -0.00130
 12 Cu    0.01362    0.01533   -0.00135
 13 Cu   -0.01269    0.02345    0.04654
 14 Cu    0.01909    0.03600   -0.04108
 15 Cu   -0.00252    0.00752    0.01903
 16 Cu   -0.00548    0.00651    0.04367
 17 Cu    0.00041    0.01352    0.03391
 18 Cu    0.00002    0.00276    0.04952
 19 Cu    0.00881    0.00214    0.04098
 20 Cu    0.00996   -0.00689   -0.01941
 21 Cu   -0.00277    0.01863   -0.02247
 22 Cu    0.00167    0.00844   -0.00547
 23 Cu   -0.00178    0.00330    0.00445
 24 Cu   -0.00054    0.00705   -0.00002
 25 Cu   -0.00101    0.00518    0.00032
 26 Cu   -0.00199    0.00787    0.00117
 27 Cu    0.00063    0.01202    0.00347
 28 Cu   -0.00447    0.01477    0.00204
 29 Cu    0.00192    0.01729    0.00180
 30 Cu    0.00949   -0.00246    0.04651
 31 Cu    0.00044   -0.01175    0.02512
 32 Cu    0.01920    0.02707    0.06422
 33 Cu    0.00244   -0.00333   -0.03061
 34 Cu   -0.00781    0.00983    0.01236
 35 Cu   -0.00108    0.00348   -0.00030
 36 Cu    0.00224    0.00953    0.00163
 37 Cu   -0.00149    0.00925    0.00071
 38 Cu    0.00596    0.00633    0.04949
 39 Cu   -0.00876   -0.00073    0.04302
 40 Cu    0.00291   -0.00348   -0.02968
 41 Cu    0.01629   -0.03717   -0.00225
 42 Cu    0.02324    0.02028   -0.03185
 43 Cu   -0.00192    0.00397    0.00095
 44 Cu   -0.00157    0.00753   -0.00008
 45 Cu   -0.00146    0.00418    0.00225
 46 Cu   -0.00381    0.00955   -0.00093
 47 Cu   -0.00193    0.00861    0.00497
 48 H    -0.00134    0.00708    0.00020
 49 H    -0.01647    0.00075   -0.01716
 50 H     0.00731   -0.00459    0.00218
 51 H     0.03516   -0.00190   -0.10372
 52 H    -0.03002   -0.25028   -0.28409
 53 H     0.00658    0.00187    0.00380
 54 H    -0.01977    0.00483    0.01214
 55 H     0.00616    0.00829   -0.00025
 56 H     0.01707    0.03370   -0.06678
 57 H    -0.00104   -0.00424    0.00275
 58 H    -0.00555   -0.01562   -0.00383
 59 H    -0.00029   -0.00705    0.00346
 60 H     0.00875   -0.00290    0.01346
 61 H    -0.00749   -0.00542    0.00384
 62 H    -0.00016    0.00080    0.00302
 63 H    -0.00855   -0.02787   -0.03162
 64 H    -0.00945   -0.03180    0.00865
 65 O     0.02359   -0.00631    0.03078
 66 O     0.02146   -0.02223   -0.10403
 67 O    -0.00241   -0.00146    0.00820
 68 O    -0.01112   -0.00740   -0.00217
 69 O    -0.00797   -0.00395    0.00058
 70 O     0.00190   -0.01356    0.00650
 71 O     0.00004    0.01114   -0.00676
 72 O    -0.01553   -0.03104   -0.00239

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.196034    1.500740   14.214548    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461036    3.711666   14.196301    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742789    1.496186   14.209077    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026135    3.714991   14.201409    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333149    4.464624   16.287364    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039901    2.247926   16.338722    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745698    4.448583   16.379267    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496285    2.278407   16.396730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743972    5.919019   14.221060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031289    8.163016   14.189665    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311482    5.936170   14.199488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600532    8.168455   14.190639    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609605    6.697548   16.286577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323153    8.919087   16.288852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037594    6.691610   16.284139    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304848    1.493300   14.205488    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600261    3.710711   14.193219    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170734    4.470392   16.277908    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614600    2.234845   16.281480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177556    5.937107   14.193635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461635    8.162328   14.184638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751448    8.912665   16.268684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459430    6.697169   16.283883    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191351    8.928937   16.273584    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294782    1.227696   20.057294    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133592    2.086443   19.059942    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843118    2.102693   20.847237    ( 0.0000,  0.0000,  0.0000)
  51 H      2.881235    4.269648   19.914441    ( 0.0000,  0.0000,  0.0000)
  52 H      3.628230    3.655458   17.785534    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632803    3.567507   20.086148    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945388    4.683364   19.029799    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490741    1.296276   20.743255    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217065    3.409770   20.168135    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432949    5.903026   20.799003    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731198    6.652323   20.966479    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797286    8.694478   20.039180    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992146    8.774131   19.011367    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609181    7.840145   20.441968    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971592    8.475271   18.972222    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692118    5.630032   20.395931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603972    7.214205   20.556564    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473286    2.106736   19.988272    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845412    4.211199   19.630332    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100773    8.688392   19.929782    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868254    2.173312   21.044581    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033187    6.778672   21.073289    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817479    8.709268   19.981909    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103594    4.464126   19.981537    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136028    6.414447   20.832367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:11  -5.08   +inf  -265.943849    3             
iter:   2  13:48:14  -6.13  -3.97  -265.943725    2             
iter:   3  13:49:18  -6.68  -3.97  -265.943648    2             
iter:   4  13:50:21  -6.02  -4.16  -265.943602    3             
iter:   5  13:51:25  -7.01  -4.45  -265.943550    2             
iter:   6  13:52:28  -6.98  -4.62  -265.943545    2             
iter:   7  13:53:32  -7.41  -4.70  -265.943547    2             

Converged after 7 iterations.

Dipole moment: (29.120321, 26.330822, -0.916410) |e|*Ang

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

Kinetic:       -613.924341
Potential:     +460.637515
External:        +0.000000
XC:            -123.284949
Entropy (-ST):   -0.550218
Local:          +10.903337
--------------------------
Free energy:   -266.218656
Extrapolated:  -265.943547

Fermi level: -3.07871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35154    0.23467
  0   295     -3.24972    0.21171
  0   296     -3.22125    0.20154
  0   297     -3.09963    0.13802

  1   294     -3.46519    0.24487
  1   295     -3.35066    0.23454
  1   296     -3.30229    0.22585
  1   297     -3.18381    0.18524



Forces in eV/Ang:
  0 Cu    0.00225    0.00661    0.04391
  1 Cu    0.00532   -0.00540    0.05013
  2 Cu   -0.01138   -0.00162    0.04547
  3 Cu   -0.00459   -0.00351    0.05307
  4 Cu    0.01313   -0.01028   -0.00916
  5 Cu    0.00654    0.02291   -0.01459
  6 Cu    0.00692    0.00982   -0.01943
  7 Cu    0.00205    0.01694   -0.00647
  8 Cu    0.00155    0.00724    0.00373
  9 Cu    0.00050    0.00257    0.00331
 10 Cu    0.00125    0.00605    0.00788
 11 Cu    0.00249   -0.00024    0.00151
 12 Cu    0.00906    0.01349   -0.00070
 13 Cu   -0.01341    0.02529    0.04636
 14 Cu    0.01863    0.03691   -0.04771
 15 Cu    0.00051    0.01160    0.02009
 16 Cu   -0.00504    0.00618    0.04585
 17 Cu    0.00053    0.01322    0.03684
 18 Cu    0.00004    0.00246    0.05162
 19 Cu    0.00925    0.00179    0.04354
 20 Cu    0.01079   -0.00735   -0.01898
 21 Cu   -0.00239    0.01912   -0.02130
 22 Cu    0.00157    0.00914   -0.00561
 23 Cu   -0.00079    0.00340    0.00313
 24 Cu   -0.00095    0.00635   -0.00108
 25 Cu   -0.00190    0.00490   -0.00059
 26 Cu   -0.00171    0.00704   -0.00120
 27 Cu   -0.00102    0.01125    0.00108
 28 Cu   -0.00700    0.01760    0.00208
 29 Cu    0.00117    0.01405    0.00159
 30 Cu    0.00990   -0.00217    0.04861
 31 Cu    0.00041   -0.01129    0.02727
 32 Cu    0.01937    0.02684    0.06444
 33 Cu    0.00225   -0.00288   -0.03065
 34 Cu   -0.00933    0.01102    0.01309
 35 Cu   -0.00216    0.00445   -0.00118
 36 Cu    0.00557    0.00709    0.00282
 37 Cu   -0.00431    0.01106    0.00316
 38 Cu    0.00550    0.00608    0.05178
 39 Cu   -0.00931   -0.00090    0.04581
 40 Cu    0.00238   -0.00330   -0.02920
 41 Cu    0.01582   -0.03746   -0.00139
 42 Cu    0.02281    0.02044   -0.03075
 43 Cu   -0.00224    0.00470   -0.00138
 44 Cu   -0.00190    0.00727   -0.00147
 45 Cu   -0.00137    0.00808    0.00274
 46 Cu   -0.00147    0.00784   -0.00159
 47 Cu   -0.00036    0.01007    0.00363
 48 H    -0.00134    0.00761    0.00043
 49 H    -0.01490    0.00046   -0.01318
 50 H     0.00572   -0.00430    0.00373
 51 H     0.03213   -0.00127   -0.09934
 52 H    -0.03218   -0.25435   -0.28029
 53 H     0.00694    0.00289    0.00446
 54 H    -0.01880    0.00510    0.01135
 55 H     0.00551    0.00870    0.00084
 56 H     0.01686    0.02904   -0.06590
 57 H    -0.00076   -0.00386    0.00317
 58 H    -0.00601   -0.01480   -0.00313
 59 H    -0.00023   -0.00694    0.00366
 60 H     0.00793   -0.00264    0.01347
 61 H    -0.00789   -0.00582    0.00424
 62 H    -0.00023    0.00057    0.00467
 63 H    -0.00986   -0.03006   -0.03290
 64 H    -0.00853   -0.03207    0.00850
 65 O     0.02178   -0.00812    0.02876
 66 O     0.03404    0.00618   -0.06144
 67 O     0.00044    0.00018    0.00616
 68 O    -0.00902   -0.01040    0.00094
 69 O    -0.00612    0.00002   -0.00283
 70 O     0.00117   -0.00819    0.00465
 71 O     0.00324    0.00948   -0.01101
 72 O    -0.01165   -0.03251    0.00086

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195946    1.500930   14.214581    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461050    3.711738   14.196693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742830    1.496281   14.209195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026137    3.714956   14.201511    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333275    4.465054   16.287522    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039110    2.248812   16.340662    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746296    4.449165   16.379068    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495911    2.278048   16.396827    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743882    5.919063   14.221289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031227    8.163192   14.189729    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311412    5.936342   14.199497    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600446    8.168722   14.190650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609519    6.697881   16.286699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322912    8.919586   16.288940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037493    6.691988   16.284312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304523    1.493641   14.205951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600097    3.710844   14.193190    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170777    4.470619   16.277958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614486    2.235142   16.281573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177449    5.937283   14.193583    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461560    8.162537   14.184693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751363    8.912712   16.268827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459335    6.697141   16.283987    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191171    8.929039   16.273766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294712    1.227819   20.057441    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133594    2.086631   19.059879    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842785    2.103198   20.847034    ( 0.0000,  0.0000,  0.0000)
  51 H      2.882036    4.269180   19.909191    ( 0.0000,  0.0000,  0.0000)
  52 H      3.631837    3.650752   17.782317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633299    3.567509   20.086180    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944457    4.683622   19.029915    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490525    1.296950   20.743001    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217607    3.410232   20.164085    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432924    5.902788   20.799130    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731077    6.651607   20.966333    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797436    8.694294   20.039302    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992578    8.773981   19.011808    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609152    7.840363   20.441877    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971690    8.475534   18.972314    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692071    5.629441   20.394129    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603497    7.213201   20.556731    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473555    2.106833   19.988631    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845595    4.209300   19.623281    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100734    8.688449   19.929991    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867664    2.174157   21.043890    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032870    6.778348   21.073417    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817632    8.708823   19.982256    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103969    4.464274   19.981284    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135143    6.413087   20.832465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:13  -4.96   +inf  -265.947487    3             
iter:   2  13:56:16  -6.30  -3.95  -265.947355    2             
iter:   3  13:57:20  -6.22  -4.07  -265.947350    2             
iter:   4  13:58:23  -6.53  -4.17  -265.947316    2             
iter:   5  13:59:27  -6.61  -4.22  -265.947221    3             
iter:   6  14:00:30  -7.21  -4.55  -265.947208    2             
iter:   7  14:01:34  -6.63  -4.64  -265.947223    2             
iter:   8  14:02:38  -7.74  -4.77  -265.947205    2             

Converged after 8 iterations.

Dipole moment: (29.156765, 26.319947, -0.914529) |e|*Ang

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

Kinetic:       -614.010083
Potential:     +460.703498
External:        +0.000000
XC:            -123.268131
Entropy (-ST):   -0.550181
Local:          +10.902602
--------------------------
Free energy:   -266.222295
Extrapolated:  -265.947205

Fermi level: -3.07769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35058    0.23468
  0   295     -3.24893    0.21179
  0   296     -3.22026    0.20156
  0   297     -3.09871    0.13809

  1   294     -3.46421    0.24487
  1   295     -3.34966    0.23454
  1   296     -3.30138    0.22588
  1   297     -3.18283    0.18526



Forces in eV/Ang:
  0 Cu    0.00250    0.00568    0.04171
  1 Cu    0.00497   -0.00690    0.04893
  2 Cu   -0.01108   -0.00263    0.04207
  3 Cu   -0.00404   -0.00497    0.05116
  4 Cu    0.01315   -0.01116   -0.00789
  5 Cu    0.00792    0.02285   -0.01463
  6 Cu    0.00590    0.00824   -0.01910
  7 Cu    0.00176    0.01648   -0.00644
  8 Cu    0.00166    0.00683    0.00493
  9 Cu   -0.00025    0.00223    0.00297
 10 Cu    0.00125    0.00522    0.00835
 11 Cu    0.00229   -0.00062    0.00215
 12 Cu    0.00859    0.01260   -0.00106
 13 Cu   -0.01354    0.02552    0.04468
 14 Cu    0.01556    0.03607   -0.05243
 15 Cu    0.00316    0.01573    0.01963
 16 Cu   -0.00557    0.00715    0.04341
 17 Cu    0.00028    0.01480    0.03305
 18 Cu    0.00010    0.00350    0.04971
 19 Cu    0.00893    0.00340    0.04057
 20 Cu    0.00917   -0.00582   -0.01988
 21 Cu   -0.00362    0.01970   -0.02135
 22 Cu    0.00133    0.00950   -0.00585
 23 Cu   -0.00095    0.00478    0.00307
 24 Cu   -0.00140    0.00696   -0.00060
 25 Cu   -0.00235    0.00559    0.00136
 26 Cu   -0.00230    0.00756    0.00089
 27 Cu   -0.00080    0.01184   -0.00095
 28 Cu   -0.00731    0.01766    0.00106
 29 Cu    0.00150    0.01397   -0.00023
 30 Cu    0.00936   -0.00318    0.04592
 31 Cu    0.00022   -0.01293    0.02504
 32 Cu    0.01801    0.02708    0.06492
 33 Cu    0.00314   -0.00336   -0.02933
 34 Cu   -0.00961    0.00999    0.01360
 35 Cu   -0.00082    0.00393    0.00058
 36 Cu    0.00626    0.00674    0.00108
 37 Cu   -0.00526    0.01115    0.00278
 38 Cu    0.00598    0.00699    0.04887
 39 Cu   -0.00873    0.00056    0.04231
 40 Cu    0.00312   -0.00211   -0.03011
 41 Cu    0.01649   -0.03646   -0.00150
 42 Cu    0.02403    0.02044   -0.03013
 43 Cu   -0.00143    0.00453    0.00115
 44 Cu   -0.00109    0.00745   -0.00010
 45 Cu   -0.00141    0.00872    0.00120
 46 Cu   -0.00152    0.00868   -0.00351
 47 Cu   -0.00029    0.01005    0.00138
 48 H     0.00201    0.00282    0.00131
 49 H    -0.00763    0.00085    0.00551
 50 H    -0.00054   -0.00316    0.00584
 51 H     0.02820   -0.00239   -0.10042
 52 H    -0.03210   -0.26061   -0.27633
 53 H     0.00870    0.00533    0.00468
 54 H    -0.02026    0.00716    0.00519
 55 H     0.00244    0.00478   -0.00019
 56 H     0.01756    0.02090   -0.06755
 57 H    -0.00090   -0.00270    0.00383
 58 H    -0.00623   -0.01433   -0.00251
 59 H     0.00018   -0.00711    0.00377
 60 H     0.00784   -0.00269    0.01177
 61 H    -0.00766   -0.00517    0.00391
 62 H    -0.00013    0.00066    0.00662
 63 H    -0.00906   -0.02925   -0.03469
 64 H    -0.00844   -0.03261    0.00834
 65 O     0.00889   -0.00258    0.00616
 66 O     0.03718    0.01900   -0.04392
 67 O     0.00107   -0.00074    0.00373
 68 O     0.00019   -0.00488    0.00084
 69 O    -0.00631   -0.00100   -0.00503
 70 O     0.00103   -0.00556    0.00442
 71 O     0.00418    0.00430   -0.00705
 72 O    -0.01162   -0.03504   -0.00083

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195838    1.501146   14.214611    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461087    3.711828   14.197149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742893    1.496400   14.209366    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026152    3.714911   14.201676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333452    4.465545   16.287721    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038215    2.249845   16.342925    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747014    4.449895   16.378711    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495478    2.277649   16.396852    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743788    5.919140   14.221537    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031155    8.163403   14.189806    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311328    5.936547   14.199523    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600340    8.169035   14.190672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609439    6.698258   16.286829    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322618    8.920196   16.289053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037401    6.692424   16.284515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304136    1.494049   14.206512    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599937    3.711013   14.193189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170946    4.470842   16.278104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614317    2.235506   16.281711    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177336    5.937479   14.193556    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461480    8.162781   14.184768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751275    8.912802   16.269004    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459259    6.697116   16.284114    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190969    8.929155   16.273967    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294626    1.227997   20.057611    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133585    2.086859   19.059825    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842358    2.103845   20.846816    ( 0.0000,  0.0000,  0.0000)
  51 H      2.882896    4.268582   19.902601    ( 0.0000,  0.0000,  0.0000)
  52 H      3.635415    3.645230   17.778528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633937    3.567529   20.086238    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943311    4.683958   19.030063    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490249    1.297845   20.742712    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218295    3.410615   20.158864    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432890    5.902500   20.799302    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730923    6.650726   20.966174    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797621    8.694051   20.039463    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993103    8.773809   19.012358    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609111    7.840635   20.441764    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971807    8.475848   18.972443    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692016    5.628692   20.391811    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602921    7.211928   20.556931    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473855    2.106929   19.989056    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845935    4.207321   19.615204    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100720    8.688533   19.930224    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866958    2.175210   21.043076    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032489    6.777970   21.073526    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817829    8.708366   19.982665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104510    4.464412   19.980930    ( 0.0000,  0.0000,  0.0000)
  72 O      5.134050    6.411393   20.832598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:19  -4.73   +inf  -265.952651    3             
iter:   2  14:05:22  -5.82  -3.80  -265.952017    2             
iter:   3  14:06:26  -6.15  -3.86  -265.951766    2             
iter:   4  14:07:29  -5.50  -4.00  -265.951633    2             
iter:   5  14:08:33  -6.48  -4.24  -265.951477    3             
iter:   6  14:09:36  -6.50  -4.43  -265.951449    2             
iter:   7  14:10:40  -6.75  -4.58  -265.951473    2             
iter:   8  14:11:43  -7.45  -4.67  -265.951451    2             

Converged after 8 iterations.

Dipole moment: (29.200041, 26.304442, -0.914217) |e|*Ang

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

Kinetic:       -614.032148
Potential:     +460.711549
External:        +0.000000
XC:            -123.258495
Entropy (-ST):   -0.550095
Local:          +10.902691
--------------------------
Free energy:   -266.226499
Extrapolated:  -265.951451

Fermi level: -3.07655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34930    0.23466
  0   295     -3.24801    0.21186
  0   296     -3.21924    0.20160
  0   297     -3.09778    0.13822

  1   294     -3.46297    0.24486
  1   295     -3.34849    0.23454
  1   296     -3.30039    0.22591
  1   297     -3.18189    0.18535



Forces in eV/Ang:
  0 Cu    0.00235    0.00682    0.04438
  1 Cu    0.00504   -0.00632    0.05020
  2 Cu   -0.01061   -0.00137    0.04627
  3 Cu   -0.00390   -0.00446    0.05349
  4 Cu    0.01249   -0.01089   -0.00792
  5 Cu    0.00632    0.02228   -0.01428
  6 Cu    0.00709    0.00846   -0.01940
  7 Cu    0.00239    0.01645   -0.00631
  8 Cu    0.00138    0.00424    0.00407
  9 Cu   -0.00038    0.00195    0.00134
 10 Cu    0.00039    0.00453    0.00972
 11 Cu    0.00352    0.00043    0.00329
 12 Cu    0.00714    0.01227    0.00016
 13 Cu   -0.01343    0.02480    0.04427
 14 Cu    0.01361    0.03670   -0.05696
 15 Cu    0.00619    0.01819    0.02221
 16 Cu   -0.00546    0.00588    0.04622
 17 Cu    0.00036    0.01385    0.03793
 18 Cu    0.00024    0.00226    0.05184
 19 Cu    0.00886    0.00249    0.04386
 20 Cu    0.01069   -0.00618   -0.01838
 21 Cu   -0.00270    0.01997   -0.02034
 22 Cu    0.00138    0.01025   -0.00539
 23 Cu    0.00006    0.00648    0.00130
 24 Cu   -0.00073    0.00621   -0.00096
 25 Cu   -0.00155    0.00625    0.00077
 26 Cu   -0.00123    0.00624   -0.00001
 27 Cu   -0.00153    0.01249   -0.00066
 28 Cu   -0.00725    0.01744    0.00302
 29 Cu    0.00278    0.01375    0.00102
 30 Cu    0.00904   -0.00183    0.04888
 31 Cu    0.00001   -0.01179    0.02798
 32 Cu    0.01865    0.02693    0.06618
 33 Cu    0.00250   -0.00312   -0.02964
 34 Cu   -0.00857    0.00896    0.01302
 35 Cu   -0.00127    0.00471   -0.00059
 36 Cu    0.00503    0.00668    0.00146
 37 Cu   -0.00640    0.01007    0.00551
 38 Cu    0.00573    0.00595    0.05226
 39 Cu   -0.00871   -0.00002    0.04633
 40 Cu    0.00237   -0.00168   -0.02808
 41 Cu    0.01548   -0.03645   -0.00033
 42 Cu    0.02290    0.02085   -0.02937
 43 Cu   -0.00290    0.00659   -0.00023
 44 Cu   -0.00304    0.00745   -0.00059
 45 Cu   -0.00232    0.01032    0.00384
 46 Cu   -0.00147    0.01092   -0.00235
 47 Cu    0.00029    0.00998    0.00205
 48 H     0.00629   -0.00344    0.00267
 49 H     0.00077    0.00128    0.02723
 50 H    -0.00709   -0.00190    0.00842
 51 H     0.02550   -0.00391   -0.10040
 52 H    -0.03136   -0.26726   -0.27419
 53 H     0.01077    0.00774    0.00507
 54 H    -0.02262    0.00985   -0.00249
 55 H    -0.00156   -0.00116   -0.00146
 56 H     0.01757    0.01289   -0.06725
 57 H    -0.00079   -0.00122    0.00476
 58 H    -0.00652   -0.01374   -0.00177
 59 H     0.00132   -0.00722    0.00389
 60 H     0.00793   -0.00274    0.00864
 61 H    -0.00717   -0.00429    0.00355
 62 H    -0.00004    0.00055    0.00771
 63 H    -0.00805   -0.02827   -0.03592
 64 H    -0.00869   -0.03280    0.00834
 65 O    -0.00609    0.00506   -0.01854
 66 O     0.03973    0.03425   -0.01881
 67 O     0.00136   -0.00246    0.00229
 68 O     0.01047    0.00350    0.00225
 69 O    -0.00655   -0.00194   -0.00730
 70 O     0.00004   -0.00356    0.00665
 71 O     0.00583   -0.00093   -0.00013
 72 O    -0.01213   -0.03925   -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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195703    1.501366   14.214625    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461150    3.711936   14.197666    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742973    1.496541   14.209615    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026192    3.714868   14.201931    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333671    4.466103   16.287985    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037199    2.251039   16.345564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747853    4.450786   16.378161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494999    2.277221   16.396806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743703    5.919274   14.221793    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031078    8.163646   14.189896    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311236    5.936798   14.199566    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600221    8.169390   14.190698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609361    6.698692   16.286971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322262    8.920935   16.289217    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037335    6.692925   16.284770    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303686    1.494528   14.207183    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599779    3.711234   14.193210    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171256    4.471058   16.278370    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614067    2.235937   16.281932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177202    5.937719   14.193543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461375    8.163064   14.184862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751172    8.912958   16.269251    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459209    6.697115   16.284281    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190747    8.929284   16.274197    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294570    1.228178   20.057825    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133656    2.087141   19.060014    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841749    2.104675   20.846630    ( 0.0000,  0.0000,  0.0000)
  51 H      2.883787    4.267799   19.894380    ( 0.0000,  0.0000,  0.0000)
  52 H      3.638995    3.638768   17.774159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634774    3.567594   20.086327    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941873    4.684418   19.030168    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489865    1.298944   20.742391    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219148    3.410817   20.152210    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432848    5.902167   20.799543    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730726    6.649649   20.966006    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797862    8.693732   20.039671    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993743    8.773610   19.013009    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609060    7.840985   20.441620    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971947    8.476220   18.972627    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691966    5.627761   20.388854    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602219    7.210324   20.557172    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474034    2.107111   19.989295    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846485    4.205412   19.606154    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100738    8.688631   19.930470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866228    2.176602   21.042156    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032027    6.777516   21.073589    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818068    8.707912   19.983173    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105272    4.464479   19.980526    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132698    6.409251   20.832749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:41  -4.66   +inf  -265.957088    3             
iter:   2  14:14:44  -5.77  -3.72  -265.956776    2             
iter:   3  14:15:48  -6.42  -3.85  -265.956517    2             
iter:   4  14:16:52  -5.83  -3.98  -265.956440    2             
iter:   5  14:17:55  -6.27  -4.15  -265.956309    3             
iter:   6  14:18:59  -6.77  -4.41  -265.956274    2             
iter:   7  14:20:02  -6.40  -4.48  -265.956302    2             
iter:   8  14:21:06  -7.58  -4.63  -265.956284    2             

Converged after 8 iterations.

Dipole moment: (29.251851, 26.281319, -0.911901) |e|*Ang

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

Kinetic:       -614.109885
Potential:     +460.769108
External:        +0.000000
XC:            -123.244812
Entropy (-ST):   -0.550020
Local:          +10.904315
--------------------------
Free energy:   -266.231294
Extrapolated:  -265.956284

Fermi level: -3.07571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34831    0.23463
  0   295     -3.24746    0.21195
  0   296     -3.21848    0.20163
  0   297     -3.09711    0.13832

  1   294     -3.46219    0.24487
  1   295     -3.34758    0.23453
  1   296     -3.29966    0.22593
  1   297     -3.18092    0.18529



Forces in eV/Ang:
  0 Cu    0.00187    0.00554    0.04141
  1 Cu    0.00566   -0.00652    0.04905
  2 Cu   -0.01166   -0.00317    0.04078
  3 Cu   -0.00511   -0.00473    0.05056
  4 Cu    0.01264   -0.01006   -0.00486
  5 Cu    0.00773    0.02356   -0.01463
  6 Cu    0.00586    0.00786   -0.01843
  7 Cu    0.00275    0.01716   -0.00517
  8 Cu    0.00162    0.00731    0.00414
  9 Cu   -0.00185    0.00278   -0.00267
 10 Cu    0.00151    0.00526    0.00668
 11 Cu    0.00302    0.00015   -0.00088
 12 Cu    0.01096    0.01130   -0.00369
 13 Cu   -0.01066    0.02287    0.03657
 14 Cu    0.00654    0.03668   -0.06479
 15 Cu    0.00661    0.02465    0.01924
 16 Cu   -0.00437    0.00753    0.04289
 17 Cu    0.00071    0.01435    0.03211
 18 Cu   -0.00035    0.00388    0.04987
 19 Cu    0.00980    0.00299    0.04008
 20 Cu    0.00906   -0.00582   -0.02041
 21 Cu   -0.00419    0.01960   -0.01982
 22 Cu    0.00129    0.00993   -0.00652
 23 Cu   -0.00055    0.00597   -0.00111
 24 Cu   -0.00161    0.00715   -0.00245
 25 Cu   -0.00291    0.00486    0.00024
 26 Cu   -0.00342    0.00656   -0.00039
 27 Cu   -0.00045    0.01085   -0.00237
 28 Cu   -0.00806    0.01778    0.00074
 29 Cu    0.00249    0.01447   -0.00302
 30 Cu    0.01058   -0.00355    0.04521
 31 Cu    0.00060   -0.01270    0.02433
 32 Cu    0.01654    0.02828    0.06571
 33 Cu    0.00356   -0.00202   -0.02830
 34 Cu   -0.00987    0.00957    0.01125
 35 Cu    0.00106    0.00392    0.00008
 36 Cu    0.00300    0.00668   -0.00322
 37 Cu   -0.00659    0.01151    0.00184
 38 Cu    0.00528    0.00734    0.04761
 39 Cu   -0.00999    0.00030    0.04132
 40 Cu    0.00270   -0.00205   -0.03085
 41 Cu    0.01649   -0.03708    0.00020
 42 Cu    0.02425    0.01968   -0.02824
 43 Cu   -0.00036    0.00293    0.00085
 44 Cu   -0.00013    0.00669   -0.00173
 45 Cu   -0.00102    0.00891   -0.00025
 46 Cu   -0.00154    0.01037   -0.00534
 47 Cu   -0.00015    0.01101   -0.00050
 48 H     0.00752   -0.00503    0.00352
 49 H     0.00246    0.00128    0.03012
 50 H    -0.00708   -0.00066    0.00999
 51 H     0.02217   -0.00597   -0.09963
 52 H    -0.03023   -0.27455   -0.27327
 53 H     0.01175    0.00769    0.00563
 54 H    -0.02509    0.01162   -0.00523
 55 H    -0.00380   -0.00270   -0.00076
 56 H     0.01706    0.00547   -0.06508
 57 H    -0.00012   -0.00051    0.00580
 58 H    -0.00732   -0.01342   -0.00094
 59 H     0.00231   -0.00732    0.00435
 60 H     0.00811   -0.00305    0.00629
 61 H    -0.00650   -0.00331    0.00331
 62 H    -0.00023    0.00002    0.00677
 63 H    -0.00741   -0.02828   -0.03741
 64 H    -0.00871   -0.03402    0.00910
 65 O    -0.00898    0.00762   -0.01952
 66 O     0.04148    0.04750    0.01318
 67 O     0.00107   -0.00371    0.00527
 68 O     0.01051    0.00823    0.00274
 69 O    -0.00741   -0.00264   -0.00868
 70 O    -0.00012   -0.00190    0.00992
 71 O     0.00814   -0.00216    0.00218
 72 O    -0.01292   -0.04140   -0.00555

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195537    1.501628   14.214616    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461231    3.712079   14.198211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743088    1.496717   14.209919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026250    3.714824   14.202246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333984    4.466726   16.288280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036080    2.252390   16.348538    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748734    4.451838   16.377348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494460    2.276826   16.396618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743619    5.919462   14.222031    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030982    8.163937   14.189983    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311115    5.937084   14.199622    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600058    8.169797   14.190723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609296    6.699168   16.287102    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321822    8.921827   16.289412    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037291    6.693505   16.285035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303144    1.495098   14.207960    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599651    3.711508   14.193270    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171706    4.471263   16.278719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613716    2.236464   16.282200    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177076    5.937965   14.193563    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461277    8.163381   14.184965    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751070    8.913172   16.269525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459191    6.697130   16.284459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190492    8.929434   16.274424    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294570    1.228344   20.058102    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133844    2.087489   19.060539    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840929    2.105733   20.846544    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884652    4.266754   19.884195    ( 0.0000,  0.0000,  0.0000)
  52 H      3.642641    3.631263   17.769229    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635864    3.567711   20.086462    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940049    4.685052   19.030184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489333    1.300261   20.742090    ( 0.0000,  0.0000,  0.0000)
  56 H      4.220171    3.410699   20.143844    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432803    5.901786   20.799882    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730470    6.648341   20.965840    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798185    8.693315   20.039943    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994525    8.773375   19.013751    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609010    7.841444   20.441434    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972113    8.476654   18.972865    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691931    5.626616   20.385105    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601364    7.208307   20.557471    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474037    2.107430   19.989297    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847300    4.203767   19.596354    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100793    8.688731   19.930770    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865482    2.178457   21.041159    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031456    6.776959   21.073579    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818357    8.707473   19.983844    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106337    4.464439   19.980092    ( 0.0000,  0.0000,  0.0000)
  72 O      5.131026    6.406546   20.832888    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:04  -4.34   +inf  -265.971004    3             
iter:   2  14:24:07  -4.57  -3.24  -265.967681    3             
iter:   3  14:25:11  -5.37  -3.32  -265.962201    2             
iter:   4  14:26:14  -5.37  -3.91  -265.961889    2             
iter:   5  14:27:18  -5.93  -4.10  -265.961866    3             
iter:   6  14:28:21  -6.20  -4.19  -265.961678    3             
iter:   7  14:29:25  -6.02  -4.37  -265.961729    2             
iter:   8  14:30:28  -7.40  -4.52  -265.961726    2             
iter:   9  14:31:31  -6.37  -4.55  -265.961653    2             
iter:  10  14:32:35  -8.05  -4.87  -265.961653    1             

Converged after 10 iterations.

Dipole moment: (29.313013, 26.251170, -0.911349) |e|*Ang

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

Kinetic:       -614.081325
Potential:     +460.736134
External:        +0.000000
XC:            -123.244064
Entropy (-ST):   -0.549932
Local:          +10.902567
--------------------------
Free energy:   -266.236619
Extrapolated:  -265.961653

Fermi level: -3.07442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34691    0.23462
  0   295     -3.24647    0.21205
  0   296     -3.21730    0.20168
  0   297     -3.09604    0.13846

  1   294     -3.46080    0.24486
  1   295     -3.34625    0.23452
  1   296     -3.29859    0.22598
  1   297     -3.17983    0.18539



Forces in eV/Ang:
  0 Cu    0.00221    0.00611    0.04288
  1 Cu    0.00537   -0.00632    0.04966
  2 Cu   -0.01084   -0.00227    0.04338
  3 Cu   -0.00429   -0.00440    0.05217
  4 Cu    0.01221   -0.00992   -0.00394
  5 Cu    0.00712    0.02342   -0.01371
  6 Cu    0.00656    0.00788   -0.01746
  7 Cu    0.00306    0.01748   -0.00464
  8 Cu    0.00082    0.00540    0.00510
  9 Cu   -0.00284    0.00248   -0.00426
 10 Cu    0.00017    0.00454    0.00802
 11 Cu    0.00464    0.00141    0.00030
 12 Cu    0.00967    0.01117   -0.00336
 13 Cu   -0.01161    0.02389    0.03645
 14 Cu    0.00483    0.03443   -0.06585
 15 Cu    0.01097    0.02861    0.02290
 16 Cu   -0.00488    0.00671    0.04453
 17 Cu    0.00047    0.01368    0.03505
 18 Cu   -0.00006    0.00315    0.05085
 19 Cu    0.00926    0.00251    0.04167
 20 Cu    0.00954   -0.00589   -0.01892
 21 Cu   -0.00380    0.01948   -0.01846
 22 Cu    0.00126    0.01022   -0.00530
 23 Cu    0.00025    0.00777   -0.00199
 24 Cu   -0.00095    0.00658   -0.00142
 25 Cu   -0.00171    0.00527    0.00150
 26 Cu   -0.00248    0.00570    0.00129
 27 Cu   -0.00092    0.01189   -0.00371
 28 Cu   -0.00703    0.01683    0.00114
 29 Cu    0.00445    0.01439   -0.00364
 30 Cu    0.00946   -0.00267    0.04671
 31 Cu    0.00007   -0.01184    0.02632
 32 Cu    0.01641    0.02891    0.06799
 33 Cu    0.00323   -0.00153   -0.02728
 34 Cu   -0.00805    0.00871    0.01161
 35 Cu    0.00104    0.00453    0.00048
 36 Cu    0.00063    0.00746   -0.00454
 37 Cu   -0.00722    0.01056    0.00200
 38 Cu    0.00550    0.00680    0.04994
 39 Cu   -0.00921   -0.00010    0.04365
 40 Cu    0.00251   -0.00159   -0.02864
 41 Cu    0.01586   -0.03685    0.00121
 42 Cu    0.02369    0.01966   -0.02701
 43 Cu   -0.00190    0.00452    0.00159
 44 Cu   -0.00208    0.00681   -0.00037
 45 Cu   -0.00222    0.01015    0.00100
 46 Cu   -0.00246    0.01312   -0.00636
 47 Cu   -0.00050    0.01077   -0.00203
 48 H     0.00376    0.00062    0.00237
 49 H    -0.00544    0.00021    0.00700
 50 H     0.00136   -0.00086    0.00967
 51 H     0.01565   -0.00771   -0.08705
 52 H    -0.02900   -0.28038   -0.27412
 53 H     0.00990    0.00436    0.00560
 54 H    -0.02506    0.01030    0.00127
 55 H    -0.00180    0.00244    0.00286
 56 H     0.01502   -0.00157   -0.05284
 57 H     0.00138   -0.00082    0.00596
 58 H    -0.00930   -0.01228   -0.00077
 59 H     0.00259   -0.00663    0.00398
 60 H     0.00696   -0.00311    0.00636
 61 H    -0.00611   -0.00294    0.00277
 62 H    -0.00062   -0.00072    0.00498
 63 H    -0.00825   -0.02998   -0.03683
 64 H    -0.00680   -0.03415    0.00954
 65 O     0.00377    0.00200    0.00510
 66 O     0.04984    0.06378    0.04656
 67 O     0.00104   -0.00256    0.00565
 68 O    -0.00130    0.00268   -0.00124
 69 O    -0.00829   -0.00009   -0.01103
 70 O     0.00147    0.00129    0.00639
 71 O     0.00998    0.00326   -0.01181
 72 O    -0.00872   -0.03880   -0.00680

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195316    1.501911   14.214591    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461323    3.712261   14.198770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743223    1.496926   14.210310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026350    3.714806   14.202664    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334378    4.467422   16.288619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034829    2.253931   16.351895    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749624    4.453002   16.376299    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493900    2.276512   16.396276    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743551    5.919737   14.222243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030874    8.164272   14.190084    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310974    5.937418   14.199716    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599856    8.170256   14.190772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609239    6.699710   16.287192    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321296    8.922888   16.289645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037303    6.694169   16.285303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302520    1.495766   14.208869    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599560    3.711860   14.193385    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172290    4.471464   16.279143    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613229    2.237091   16.282524    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176938    5.938240   14.193635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461158    8.163735   14.185104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750949    8.913474   16.269848    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459197    6.697201   16.284634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190187    8.929601   16.274617    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294590    1.228585   20.058438    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134049    2.087898   19.061112    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840003    2.107057   20.846654    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885339    4.265333   19.871738    ( 0.0000,  0.0000,  0.0000)
  52 H      3.646479    3.622666   17.763767    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637246    3.567830   20.086651    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937728    4.685885   19.030198    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488674    1.301921   20.741958    ( 0.0000,  0.0000,  0.0000)
  56 H      4.221346    3.410059   20.133513    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432781    5.901338   20.800358    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730105    6.646756   20.965681    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798618    8.692775   20.040288    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995470    8.773091   19.014612    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608970    7.842052   20.441184    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972300    8.477150   18.973139    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691909    5.625185   20.380382    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600346    7.205772   20.557849    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474038    2.107836   19.989403    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848565    4.202746   19.586185    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100893    8.688851   19.931140    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864542    2.180790   21.040074    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030736    6.776311   21.073437    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818738    8.707092   19.984664    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107822    4.464348   19.979384    ( 0.0000,  0.0000,  0.0000)
  72 O      5.129024    6.403172   20.832989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:19  -4.38   +inf  -265.969819    3             
iter:   2  14:36:22  -5.23  -3.51  -265.968877    3             
iter:   3  14:37:26  -5.85  -3.58  -265.968031    2             
iter:   4  14:38:29  -5.67  -3.83  -265.967783    2             
iter:   5  14:39:33  -5.99  -4.05  -265.967582    3             
iter:   6  14:40:36  -6.42  -4.18  -265.967526    3             
iter:   7  14:41:40  -6.35  -4.35  -265.967572    2             
iter:   8  14:42:43  -7.35  -4.52  -265.967557    2             
iter:   9  14:43:46  -6.70  -4.52  -265.967520    2             
iter:  10  14:44:50  -7.95  -4.84  -265.967521    2             

Converged after 10 iterations.

Dipole moment: (29.389493, 26.210771, -0.911330) |e|*Ang

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

Kinetic:       -614.142966
Potential:     +460.780991
External:        +0.000000
XC:            -123.233087
Entropy (-ST):   -0.549824
Local:          +10.902453
--------------------------
Free energy:   -266.242433
Extrapolated:  -265.967521

Fermi level: -3.07394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34633    0.23461
  0   295     -3.24629    0.21215
  0   296     -3.21688    0.20170
  0   297     -3.09575    0.13858

  1   294     -3.46022    0.24486
  1   295     -3.34572    0.23452
  1   296     -3.29833    0.22603
  1   297     -3.17944    0.18543



Forces in eV/Ang:
  0 Cu    0.00217    0.00656    0.04336
  1 Cu    0.00529   -0.00599    0.04986
  2 Cu   -0.01045   -0.00176    0.04399
  3 Cu   -0.00412   -0.00412    0.05245
  4 Cu    0.01205   -0.00967   -0.00273
  5 Cu    0.00689    0.02377   -0.01327
  6 Cu    0.00682    0.00768   -0.01671
  7 Cu    0.00353    0.01801   -0.00406
  8 Cu    0.00020    0.00447    0.00601
  9 Cu   -0.00453    0.00257   -0.00723
 10 Cu   -0.00090    0.00357    0.00726
 11 Cu    0.00573    0.00255   -0.00083
 12 Cu    0.01032    0.01152   -0.00259
 13 Cu   -0.01123    0.02334    0.03534
 14 Cu    0.00134    0.03253   -0.06310
 15 Cu    0.01396    0.03261    0.02673
 16 Cu   -0.00496    0.00624    0.04492
 17 Cu    0.00041    0.01315    0.03599
 18 Cu   -0.00000    0.00272    0.05097
 19 Cu    0.00914    0.00204    0.04203
 20 Cu    0.00966   -0.00573   -0.01821
 21 Cu   -0.00373    0.01916   -0.01762
 22 Cu    0.00116    0.01039   -0.00475
 23 Cu    0.00044    0.00904   -0.00302
 24 Cu   -0.00041    0.00641   -0.00091
 25 Cu   -0.00064    0.00552    0.00212
 26 Cu   -0.00238    0.00496    0.00256
 27 Cu   -0.00075    0.01242   -0.00327
 28 Cu   -0.00585    0.01490    0.00249
 29 Cu    0.00581    0.01489   -0.00371
 30 Cu    0.00911   -0.00212    0.04712
 31 Cu   -0.00005   -0.01129    0.02688
 32 Cu    0.01567    0.02979    0.06953
 33 Cu    0.00319   -0.00096   -0.02650
 34 Cu   -0.00623    0.00734    0.01048
 35 Cu    0.00192    0.00454    0.00054
 36 Cu   -0.00322    0.00917   -0.00599
 37 Cu   -0.00685    0.00965    0.00299
 38 Cu    0.00554    0.00637    0.05020
 39 Cu   -0.00901   -0.00044    0.04404
 40 Cu    0.00225   -0.00112   -0.02751
 41 Cu    0.01561   -0.03668    0.00217
 42 Cu    0.02343    0.01931   -0.02599
 43 Cu   -0.00245    0.00512    0.00251
 44 Cu   -0.00297    0.00679    0.00033
 45 Cu   -0.00285    0.00976    0.00227
 46 Cu   -0.00353    0.01555   -0.00644
 47 Cu   -0.00104    0.01068   -0.00207
 48 H    -0.00055    0.00694    0.00155
 49 H    -0.01280   -0.00048   -0.01422
 50 H     0.00776   -0.00010    0.00956
 51 H     0.01076   -0.01009   -0.07330
 52 H    -0.02640   -0.28643   -0.27775
 53 H     0.00920    0.00244    0.00491
 54 H    -0.02692    0.00959    0.00637
 55 H     0.00049    0.00836    0.00692
 56 H     0.01203   -0.00560   -0.03717
 57 H     0.00292   -0.00128    0.00645
 58 H    -0.01214   -0.01199   -0.00088
 59 H     0.00296   -0.00590    0.00403
 60 H     0.00591   -0.00347    0.00850
 61 H    -0.00595   -0.00305    0.00266
 62 H    -0.00079   -0.00104    0.00442
 63 H    -0.01008   -0.03378   -0.03658
 64 H    -0.00486   -0.03539    0.01088
 65 O     0.01544   -0.00406    0.02562
 66 O     0.05308    0.06842    0.06480
 67 O     0.00038   -0.00162    0.00477
 68 O    -0.01099   -0.00237   -0.00861
 69 O    -0.00957    0.00072   -0.01195
 70 O     0.00405    0.00288    0.00166
 71 O     0.01032    0.00596   -0.02082
 72 O    -0.00482   -0.03164   -0.00914

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.195020    1.502200   14.214558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461402    3.712495   14.199300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743361    1.497156   14.210788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026508    3.714844   14.203193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334862    4.468202   16.289026    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033449    2.255651   16.355634    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750435    4.454194   16.375161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493345    2.276335   16.395794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743503    5.920121   14.222421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030760    8.164647   14.190212    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310830    5.937809   14.199867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599608    8.170760   14.190867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609189    6.700332   16.287233    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320697    8.924095   16.289941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037399    6.694925   16.285570    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301835    1.496519   14.209899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599523    3.712302   14.193566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172941    4.471692   16.279610    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612587    2.237811   16.282920    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176778    5.938559   14.193782    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460998    8.164125   14.185296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750792    8.913862   16.270244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459212    6.697370   16.284801    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189807    8.929776   16.274761    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294572    1.229040   20.058822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134126    2.088362   19.061344    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839117    2.108662   20.847113    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885678    4.263415   19.856923    ( 0.0000,  0.0000,  0.0000)
  52 H      3.650723    3.613066   17.757750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638954    3.567907   20.086886    ( 0.0000,  0.0000,  0.0000)
  54 H      0.934780    4.686940   19.030312    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487956    1.304044   20.742241    ( 0.0000,  0.0000,  0.0000)
  56 H      4.222603    3.408743   20.121231    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432814    5.900801   20.801013    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729560    6.644856   20.965532    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799187    8.692090   20.040717    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996589    8.772738   19.015653    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608943    7.842828   20.440859    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972505    8.477701   18.973446    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691871    5.623350   20.374558    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599175    7.202613   20.558343    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474281    2.108230   19.990025    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850409    4.202595   19.576026    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101031    8.689008   19.931572    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863223    2.183548   21.038838    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029820    6.775571   21.073123    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819275    8.706791   19.985566    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109804    4.464242   19.978178    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126731    6.399159   20.832991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:38  -4.28   +inf  -265.975431    3             
iter:   2  14:49:41  -5.49  -3.63  -265.974610    3             
iter:   3  14:50:44  -5.93  -3.67  -265.974344    2             
iter:   4  14:51:48  -5.50  -3.78  -265.974117    2             
iter:   5  14:52:51  -5.95  -3.99  -265.973802    3             
iter:   6  14:53:54  -6.15  -4.17  -265.973741    3             
iter:   7  14:54:58  -6.41  -4.32  -265.973766    3             
iter:   8  14:56:01  -6.84  -4.46  -265.973718    2             
iter:   9  14:57:04  -7.07  -4.60  -265.973712    2             
iter:  10  14:58:08  -7.80  -4.61  -265.973708    2             

Converged after 10 iterations.

Dipole moment: (29.485973, 26.161155, -0.911914) |e|*Ang

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

Kinetic:       -614.164055
Potential:     +460.783440
External:        +0.000000
XC:            -123.221010
Entropy (-ST):   -0.549726
Local:          +10.902780
--------------------------
Free energy:   -266.248571
Extrapolated:  -265.973708

Fermi level: -3.07419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34644    0.23458
  0   295     -3.24685    0.21224
  0   296     -3.21718    0.20172
  0   297     -3.09623    0.13872

  1   294     -3.46041    0.24485
  1   295     -3.34586    0.23450
  1   296     -3.29881    0.22608
  1   297     -3.17977    0.18547



Forces in eV/Ang:
  0 Cu    0.00206    0.00692    0.04332
  1 Cu    0.00532   -0.00570    0.04950
  2 Cu   -0.01017   -0.00139    0.04395
  3 Cu   -0.00411   -0.00388    0.05205
  4 Cu    0.01195   -0.00923   -0.00121
  5 Cu    0.00668    0.02410   -0.01310
  6 Cu    0.00705    0.00752   -0.01589
  7 Cu    0.00407    0.01855   -0.00345
  8 Cu    0.00030    0.00442    0.00677
  9 Cu   -0.00538    0.00250   -0.01017
 10 Cu   -0.00161    0.00331    0.00619
 11 Cu    0.00611    0.00321   -0.00223
 12 Cu    0.01095    0.01196   -0.00420
 13 Cu   -0.01070    0.02193    0.03074
 14 Cu   -0.00252    0.03247   -0.06299
 15 Cu    0.01597    0.03595    0.02891
 16 Cu   -0.00480    0.00590    0.04469
 17 Cu    0.00040    0.01259    0.03635
 18 Cu   -0.00001    0.00240    0.05057
 19 Cu    0.00920    0.00161    0.04188
 20 Cu    0.00977   -0.00567   -0.01789
 21 Cu   -0.00375    0.01896   -0.01681
 22 Cu    0.00108    0.01084   -0.00436
 23 Cu    0.00053    0.00932   -0.00400
 24 Cu   -0.00014    0.00687   -0.00109
 25 Cu    0.00002    0.00526    0.00174
 26 Cu   -0.00255    0.00416    0.00226
 27 Cu   -0.00053    0.01207   -0.00347
 28 Cu   -0.00555    0.01332    0.00226
 29 Cu    0.00615    0.01500   -0.00511
 30 Cu    0.00895   -0.00174    0.04697
 31 Cu   -0.00009   -0.01076    0.02675
 32 Cu    0.01477    0.03055    0.07068
 33 Cu    0.00322   -0.00030   -0.02607
 34 Cu   -0.00529    0.00646    0.00885
 35 Cu    0.00230    0.00399    0.00012
 36 Cu   -0.00719    0.01084   -0.00899
 37 Cu   -0.00558    0.00908    0.00249
 38 Cu    0.00541    0.00607    0.04981
 39 Cu   -0.00905   -0.00073    0.04390
 40 Cu    0.00192   -0.00076   -0.02670
 41 Cu    0.01534   -0.03656    0.00296
 42 Cu    0.02325    0.01915   -0.02518
 43 Cu   -0.00241    0.00534    0.00226
 44 Cu   -0.00330    0.00707   -0.00018
 45 Cu   -0.00333    0.00955    0.00177
 46 Cu   -0.00394    0.01694   -0.00728
 47 Cu   -0.00056    0.01172   -0.00296
 48 H     0.00132    0.00357    0.00304
 49 H    -0.00662   -0.00002    0.00213
 50 H     0.00095    0.00166    0.01214
 51 H     0.01233   -0.01178   -0.05497
 52 H    -0.02304   -0.29247   -0.28476
 53 H     0.01156    0.00526    0.00319
 54 H    -0.03205    0.01192   -0.00090
 55 H    -0.00135    0.00328    0.00780
 56 H     0.00765   -0.00477   -0.01434
 57 H     0.00404   -0.00048    0.00751
 58 H    -0.01564   -0.01208   -0.00134
 59 H     0.00509   -0.00486    0.00414
 60 H     0.00561   -0.00360    0.00696
 61 H    -0.00605   -0.00367    0.00298
 62 H    -0.00064   -0.00118    0.00532
 63 H    -0.01065   -0.03508   -0.03193
 64 H    -0.00466   -0.03326    0.01186
 65 O     0.00459   -0.00018    0.00388
 66 O     0.04865    0.07116    0.08757
 67 O     0.00036   -0.00102    0.00283
 68 O    -0.00126    0.00367   -0.01543
 69 O    -0.00993    0.00077   -0.01227
 70 O     0.00321    0.00297    0.00277
 71 O     0.01088    0.00000   -0.01319
 72 O    -0.00007   -0.03123   -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  O  H       |  
 |    H      H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.194631    1.502495   14.214524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461455    3.712797   14.199745    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743481    1.497411   14.211344    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026724    3.714979   14.203844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335436    4.469086   16.289477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031949    2.257508   16.359658    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751026    4.455333   16.374070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492802    2.276351   16.395129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743481    5.920612   14.222564    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030639    8.165066   14.190367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310689    5.938257   14.200076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599302    8.171299   14.191006    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609144    6.701037   16.287197    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320018    8.925426   16.290295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037590    6.695772   16.285801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301101    1.497354   14.211022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599551    3.712846   14.193815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173552    4.471990   16.280029    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611785    2.238625   16.283373    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176594    5.938936   14.194007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460782    8.164555   14.185539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750575    8.914339   16.270703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459223    6.697675   16.284934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189338    8.929972   16.274810    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294588    1.229681   20.059292    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134171    2.088892   19.061565    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838194    2.110578   20.848280    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885555    4.260835   19.839700    ( 0.0000,  0.0000,  0.0000)
  52 H      3.655770    3.602674   17.751011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641115    3.567987   20.087130    ( 0.0000,  0.0000,  0.0000)
  54 H      0.930912    4.688328   19.030383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487203    1.306522   20.743299    ( 0.0000,  0.0000,  0.0000)
  56 H      4.223810    3.406642   20.107198    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432950    5.900171   20.801933    ( 0.0000,  0.0000,  0.0000)
  58 H      6.728706    6.642568   20.965386    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799976    8.691217   20.041250    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997917    8.772290   19.016885    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608926    7.843786   20.440456    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972725    8.478297   18.973813    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691794    5.620973   20.367546    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597825    7.198733   20.559009    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474603    2.108699   19.990777    ( 0.0000,  0.0000,  0.0000)
  66 O      3.852864    4.203672   19.566630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101214    8.689212   19.932032    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861730    2.186915   21.037362    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028656    6.774722   21.072586    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819984    8.706565   19.986600    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112405    4.463965   19.976534    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124233    6.394397   20.832799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:01:55  -4.14   +inf  -265.982341    3             
iter:   2  15:02:59  -5.22  -3.50  -265.981409    2             
iter:   3  15:04:02  -5.86  -3.56  -265.980718    2             
iter:   4  15:05:05  -5.39  -3.75  -265.980476    3             
iter:   5  15:06:08  -5.91  -3.93  -265.980073    3             
iter:   6  15:07:12  -6.13  -4.12  -265.980028    3             
iter:   7  15:08:15  -6.36  -4.25  -265.980052    3             
iter:   8  15:09:18  -7.00  -4.41  -265.980022    2             
iter:   9  15:10:22  -7.12  -4.47  -265.979988    2             
iter:  10  15:11:25  -7.52  -4.63  -265.979990    2             

Converged after 10 iterations.

Dipole moment: (29.604934, 26.102341, -0.913806) |e|*Ang

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

Kinetic:       -614.239057
Potential:     +460.834535
External:        +0.000000
XC:            -123.204341
Entropy (-ST):   -0.549614
Local:          +10.903680
--------------------------
Free energy:   -266.254797
Extrapolated:  -265.979990

Fermi level: -3.07540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34752    0.23457
  0   295     -3.24834    0.21233
  0   296     -3.21836    0.20171
  0   297     -3.09765    0.13885

  1   294     -3.46158    0.24485
  1   295     -3.34694    0.23448
  1   296     -3.30024    0.22613
  1   297     -3.18107    0.18551



Forces in eV/Ang:
  0 Cu    0.00195    0.00693    0.04360
  1 Cu    0.00535   -0.00570    0.04958
  2 Cu   -0.00992   -0.00145    0.04389
  3 Cu   -0.00414   -0.00386    0.05208
  4 Cu    0.01201   -0.00868    0.00143
  5 Cu    0.00678    0.02432   -0.01242
  6 Cu    0.00694    0.00748   -0.01392
  7 Cu    0.00438    0.01898   -0.00218
  8 Cu    0.00103    0.00518    0.00774
  9 Cu   -0.00538    0.00246   -0.01257
 10 Cu   -0.00211    0.00367    0.00499
 11 Cu    0.00575    0.00356   -0.00365
 12 Cu    0.01040    0.01155   -0.00431
 13 Cu   -0.00973    0.02078    0.02749
 14 Cu   -0.00450    0.03487   -0.06243
 15 Cu    0.01690    0.03781    0.03248
 16 Cu   -0.00463    0.00598    0.04477
 17 Cu    0.00043    0.01230    0.03673
 18 Cu   -0.00008    0.00255    0.05064
 19 Cu    0.00927    0.00142    0.04199
 20 Cu    0.00960   -0.00566   -0.01752
 21 Cu   -0.00400    0.01889   -0.01531
 22 Cu    0.00103    0.01156   -0.00358
 23 Cu    0.00050    0.00858   -0.00428
 24 Cu   -0.00054    0.00762   -0.00127
 25 Cu    0.00013    0.00442    0.00090
 26 Cu   -0.00291    0.00355    0.00138
 27 Cu   -0.00053    0.01136   -0.00175
 28 Cu   -0.00561    0.01239    0.00357
 29 Cu    0.00537    0.01440   -0.00525
 30 Cu    0.00882   -0.00178    0.04682
 31 Cu   -0.00007   -0.01048    0.02690
 32 Cu    0.01368    0.03114    0.07200
 33 Cu    0.00347    0.00050   -0.02514
 34 Cu   -0.00496    0.00598    0.00726
 35 Cu    0.00210    0.00294   -0.00050
 36 Cu   -0.01130    0.01195   -0.01039
 37 Cu   -0.00386    0.00878    0.00368
 38 Cu    0.00534    0.00617    0.04967
 39 Cu   -0.00913   -0.00080    0.04404
 40 Cu    0.00178   -0.00053   -0.02583
 41 Cu    0.01506   -0.03644    0.00402
 42 Cu    0.02328    0.01925   -0.02384
 43 Cu   -0.00161    0.00511    0.00125
 44 Cu   -0.00267    0.00754   -0.00119
 45 Cu   -0.00345    0.00969    0.00241
 46 Cu   -0.00355    0.01742   -0.00693
 47 Cu    0.00021    0.01403   -0.00179
 48 H     0.00454   -0.00203    0.00487
 49 H     0.00192    0.00057    0.02582
 50 H    -0.00603    0.00339    0.01367
 51 H     0.01905   -0.01208   -0.03094
 52 H    -0.01885   -0.29955   -0.29244
 53 H     0.01343    0.00702    0.00067
 54 H    -0.03757    0.01377   -0.00630
 55 H    -0.00385   -0.00574    0.00698
 56 H     0.00193    0.00298    0.01477
 57 H     0.00421    0.00177    0.00894
 58 H    -0.01799   -0.01252   -0.00258
 59 H     0.00695   -0.00333    0.00408
 60 H     0.00590   -0.00337    0.00325
 61 H    -0.00650   -0.00479    0.00335
 62 H    -0.00056   -0.00154    0.00527
 63 H    -0.00924   -0.03226   -0.02140
 64 H    -0.00480   -0.02873    0.01255
 65 O    -0.00907    0.00647   -0.02253
 66 O     0.03861    0.06145    0.09000
 67 O     0.00064   -0.00052    0.00180
 68 O     0.00893    0.01181   -0.02119
 69 O    -0.01067   -0.00083   -0.01196
 70 O     0.00215    0.00187    0.00622
 71 O     0.00929   -0.00394   -0.00850
 72 O     0.00440   -0.03365   -0.01668

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.194159    1.502824   14.214500    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461490    3.713180   14.200058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743561    1.497713   14.211957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026965    3.715243   14.204617    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336044    4.470065   16.289973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030370    2.259427   16.363819    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751287    4.456411   16.373091    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492235    2.276562   16.394282    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743479    5.921163   14.222701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030494    8.165537   14.190538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310548    5.938741   14.200321    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598918    8.171861   14.191149    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609086    6.701810   16.287101    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319248    8.926846   16.290730    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037841    6.696675   16.285986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300320    1.498264   14.212177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599626    3.713476   14.194109    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173960    4.472402   16.280308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610846    2.239533   16.283900    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176405    5.939374   14.194273    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460524    8.165026   14.185796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750281    8.914905   16.271227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459228    6.698123   16.285027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188779    8.930241   16.274768    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294795    1.230378   20.059891    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134381    2.089493   19.062474    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837157    2.112757   20.850600    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885051    4.257524   19.820588    ( 0.0000,  0.0000,  0.0000)
  52 H      3.662146    3.591861   17.743182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643818    3.568106   20.087303    ( 0.0000,  0.0000,  0.0000)
  54 H      0.925828    4.690149   19.030260    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486467    1.308965   20.745547    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224758    3.403959   20.092270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433216    5.899494   20.803211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727434    6.639839   20.965214    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801060    8.690127   20.041891    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999492    8.771729   19.018242    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608897    7.844887   20.439992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972945    8.478899   18.974248    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691691    5.618028   20.359614    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596287    7.194162   20.559900    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474686    2.109428   19.990953    ( 0.0000,  0.0000,  0.0000)
  66 O      3.855744    4.205989   19.558566    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101451    8.689460   19.932489    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860428    2.191079   21.035551    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027195    6.773717   21.071805    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820850    8.706364   19.987880    ( 0.0000,  0.0000,  0.0000)
  71 O      1.115631    4.463376   19.974530    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121697    6.388776   20.832233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:12  -4.03   +inf  -265.988743    3             
iter:   2  15:16:16  -5.08  -3.44  -265.987807    3             
iter:   3  15:17:19  -5.82  -3.50  -265.986825    2             
iter:   4  15:18:22  -5.36  -3.73  -265.986571    3             
iter:   5  15:19:25  -5.92  -3.89  -265.986158    3             
iter:   6  15:20:28  -6.11  -4.09  -265.986111    3             
iter:   7  15:21:32  -6.23  -4.21  -265.986128    3             
iter:   8  15:22:35  -7.07  -4.39  -265.986089    2             
iter:   9  15:23:38  -7.00  -4.46  -265.986055    2             
iter:  10  15:24:41  -7.41  -4.58  -265.986057    2             

Converged after 10 iterations.

Dipole moment: (29.747707, 26.033750, -0.915885) |e|*Ang

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

Kinetic:       -614.224286
Potential:     +460.814435
External:        +0.000000
XC:            -123.206521
Entropy (-ST):   -0.549499
Local:          +10.905064
--------------------------
Free energy:   -266.260807
Extrapolated:  -265.986057

Fermi level: -3.07697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.34894    0.23455
  0   295     -3.25016    0.21242
  0   296     -3.21980    0.20166
  0   297     -3.09938    0.13895

  1   294     -3.46329    0.24486
  1   295     -3.34833    0.23446
  1   296     -3.30200    0.22617
  1   297     -3.18279    0.18559



Forces in eV/Ang:
  0 Cu    0.00193    0.00699    0.04357
  1 Cu    0.00535   -0.00564    0.04948
  2 Cu   -0.00964   -0.00142    0.04358
  3 Cu   -0.00404   -0.00378    0.05187
  4 Cu    0.01237   -0.00831    0.00400
  5 Cu    0.00694    0.02482   -0.01161
  6 Cu    0.00681    0.00735   -0.01172
  7 Cu    0.00475    0.01983   -0.00075
  8 Cu    0.00153    0.00595    0.00867
  9 Cu   -0.00594    0.00232   -0.01542
 10 Cu   -0.00251    0.00358    0.00238
 11 Cu    0.00575    0.00337   -0.00648
 12 Cu    0.01037    0.01127   -0.00525
 13 Cu   -0.00784    0.01971    0.02398
 14 Cu   -0.00467    0.04139   -0.06615
 15 Cu    0.01560    0.03769    0.03528
 16 Cu   -0.00455    0.00595    0.04457
 17 Cu    0.00043    0.01194    0.03676
 18 Cu   -0.00008    0.00258    0.05031
 19 Cu    0.00929    0.00122    0.04161
 20 Cu    0.00930   -0.00552   -0.01701
 21 Cu   -0.00419    0.01857   -0.01400
 22 Cu    0.00096    0.01203   -0.00258
 23 Cu    0.00015    0.00801   -0.00445
 24 Cu   -0.00075    0.00866   -0.00160
 25 Cu    0.00058    0.00387   -0.00024
 26 Cu   -0.00308    0.00337    0.00093
 27 Cu   -0.00055    0.01169   -0.00014
 28 Cu   -0.00464    0.01145    0.00394
 29 Cu    0.00467    0.01447   -0.00604
 30 Cu    0.00857   -0.00170    0.04646
 31 Cu   -0.00018   -0.01020    0.02675
 32 Cu    0.01238    0.03211    0.07375
 33 Cu    0.00349    0.00123   -0.02413
 34 Cu   -0.00425    0.00536    0.00583
 35 Cu    0.00136    0.00128   -0.00170
 36 Cu   -0.01601    0.01319   -0.01187
 37 Cu   -0.00168    0.00777    0.00283
 38 Cu    0.00529    0.00619    0.04922
 39 Cu   -0.00914   -0.00093    0.04364
 40 Cu    0.00164   -0.00018   -0.02473
 41 Cu    0.01479   -0.03614    0.00520
 42 Cu    0.02326    0.01932   -0.02287
 43 Cu   -0.00091    0.00526   -0.00016
 44 Cu   -0.00228    0.00825   -0.00236
 45 Cu   -0.00346    0.00897    0.00204
 46 Cu   -0.00387    0.01821   -0.00742
 47 Cu    0.00007    0.01641   -0.00100
 48 H    -0.00074    0.00497    0.00378
 49 H    -0.00919   -0.00069   -0.00257
 50 H     0.00586    0.00377    0.00923
 51 H     0.02473   -0.00907    0.00071
 52 H    -0.01435   -0.30948   -0.29871
 53 H     0.01085    0.00204   -0.00200
 54 H    -0.03945    0.01128    0.00536
 55 H     0.00047   -0.00153    0.00889
 56 H    -0.00391    0.01867    0.04836
 57 H     0.00423    0.00260    0.00974
 58 H    -0.01756   -0.01342   -0.00483
 59 H     0.00531   -0.00122    0.00419
 60 H     0.00551   -0.00311    0.00522
 61 H    -0.00741   -0.00643    0.00381
 62 H    -0.00081   -0.00220    0.00280
 63 H    -0.00939   -0.03091   -0.00798
 64 H    -0.00198   -0.02653    0.01410
 65 O     0.01079   -0.00149    0.01518
 66 O     0.03073    0.04099    0.07930
 67 O     0.00032    0.00095    0.00388
 68 O    -0.01032    0.00405   -0.02536
 69 O    -0.01395    0.00058   -0.01057
 70 O     0.00570    0.00122    0.00367
 71 O     0.00563    0.00531   -0.02331
 72 O     0.00885   -0.02691   -0.01984

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.193602    1.503229   14.214492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461488    3.713666   14.200145    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743567    1.498083   14.212548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027199    3.715668   14.205460    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336614    4.471136   16.290487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028797    2.261309   16.367887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751117    4.457655   16.371853    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491499    2.276905   16.393196    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743479    5.921709   14.222884    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030293    8.166079   14.190698    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310405    5.939242   14.200556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598433    8.172451   14.191254    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608974    6.702672   16.286958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318394    8.928308   16.291241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038103    6.697621   16.286087    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299500    1.499246   14.213279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599692    3.714160   14.194390    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173872    4.473000   16.280282    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609812    2.240523   16.284449    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176232    5.939897   14.194502    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460231    8.165551   14.186005    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749879    8.915535   16.271785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459187    6.698746   16.285035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188087    8.930664   16.274620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295166    1.231370   20.060576    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134336    2.090097   19.063351    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836595    2.115031   20.854640    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884293    4.253508   19.800640    ( 0.0000,  0.0000,  0.0000)
  52 H      3.670760    3.580946   17.733406    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647048    3.568078   20.087280    ( 0.0000,  0.0000,  0.0000)
  54 H      0.919154    4.692422   19.030322    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486106    1.311175   20.749813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225167    3.401281   20.078041    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433659    5.898797   20.804986    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725649    6.636562   20.964928    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802434    8.688772   20.042659    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001360    8.771025   19.019844    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608786    7.846028   20.439506    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973126    8.479420   18.974691    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691523    5.614389   20.351298    ( 0.0000,  0.0000,  0.0000)
  64 H      4.594644    7.188843   20.561129    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475244    2.110176   19.991739    ( 0.0000,  0.0000,  0.0000)
  66 O      3.858917    4.209300   19.552453    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101735    8.689758   19.933007    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858846    2.195755   21.033216    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025275    6.772579   21.070774    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822008    8.706133   19.989381    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119410    4.462731   19.971575    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119396    6.382358   20.831048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:32  -3.93   +inf  -265.995008    3             
iter:   2  15:30:35  -4.99  -3.41  -265.993926    2             
iter:   3  15:31:38  -5.77  -3.46  -265.992726    2             
iter:   4  15:32:41  -5.18  -3.70  -265.992591    3             
iter:   5  15:33:44  -5.89  -3.85  -265.992030    3             
iter:   6  15:34:48  -5.95  -4.05  -265.991978    3             
iter:   7  15:35:51  -6.21  -4.18  -265.991982    3             
iter:   8  15:36:54  -7.15  -4.35  -265.991941    2             
iter:   9  15:37:58  -6.92  -4.44  -265.991899    2             
iter:  10  15:39:01  -7.22  -4.54  -265.991899    2             
iter:  11  15:40:04  -7.25  -4.71  -265.991920    2             
iter:  12  15:41:07  -8.24  -4.98  -265.991914    2             

Converged after 12 iterations.

Dipole moment: (29.931914, 25.954864, -0.917929) |e|*Ang

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

Kinetic:       -614.269598
Potential:     +460.861203
External:        +0.000000
XC:            -123.210151
Entropy (-ST):   -0.549343
Local:          +10.901303
--------------------------
Free energy:   -266.266586
Extrapolated:  -265.991914

Fermi level: -3.07840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35012    0.23451
  0   295     -3.25180    0.21248
  0   296     -3.22100    0.20157
  0   297     -3.10093    0.13903

  1   294     -3.46507    0.24488
  1   295     -3.34950    0.23442
  1   296     -3.30353    0.22619
  1   297     -3.18447    0.18571



Forces in eV/Ang:
  0 Cu    0.00184    0.00664    0.04494
  1 Cu    0.00507   -0.00571    0.05151
  2 Cu   -0.00921   -0.00200    0.04440
  3 Cu   -0.00360   -0.00394    0.05336
  4 Cu    0.01349   -0.00816    0.00746
  5 Cu    0.00765    0.02556   -0.00976
  6 Cu    0.00599    0.00707   -0.00784
  7 Cu    0.00487    0.02117    0.00203
  8 Cu    0.00128    0.00685    0.00831
  9 Cu   -0.00781    0.00205   -0.01981
 10 Cu   -0.00292    0.00270   -0.00283
 11 Cu    0.00670    0.00256   -0.01376
 12 Cu    0.01091    0.01269   -0.00679
 13 Cu   -0.00950    0.02136    0.02288
 14 Cu   -0.00277    0.05118   -0.07559
 15 Cu    0.01508    0.03662    0.03640
 16 Cu   -0.00477    0.00640    0.04616
 17 Cu    0.00058    0.01185    0.03765
 18 Cu   -0.00006    0.00306    0.05164
 19 Cu    0.00905    0.00123    0.04248
 20 Cu    0.00828   -0.00512   -0.01599
 21 Cu   -0.00463    0.01788   -0.01182
 22 Cu    0.00059    0.01204   -0.00080
 23 Cu   -0.00056    0.00950   -0.00673
 24 Cu   -0.00142    0.00983   -0.00243
 25 Cu    0.00079    0.00369   -0.00239
 26 Cu   -0.00321    0.00462    0.00083
 27 Cu    0.00023    0.01369    0.00139
 28 Cu   -0.00307    0.00891    0.00224
 29 Cu    0.00349    0.01751   -0.00722
 30 Cu    0.00824   -0.00202    0.04748
 31 Cu   -0.00033   -0.01031    0.02832
 32 Cu    0.01061    0.03353    0.07693
 33 Cu    0.00342    0.00182   -0.02178
 34 Cu   -0.00298    0.00465    0.00290
 35 Cu    0.00054   -0.00079   -0.00473
 36 Cu   -0.02032    0.01645   -0.01566
 37 Cu    0.00092    0.00559   -0.00085
 38 Cu    0.00552    0.00684    0.05020
 39 Cu   -0.00904   -0.00086    0.04428
 40 Cu    0.00187    0.00041   -0.02364
 41 Cu    0.01471   -0.03565    0.00712
 42 Cu    0.02378    0.01943   -0.02155
 43 Cu   -0.00003    0.00533   -0.00178
 44 Cu   -0.00161    0.00939   -0.00325
 45 Cu   -0.00394    0.00566   -0.00092
 46 Cu   -0.00524    0.02119   -0.00866
 47 Cu   -0.00054    0.01634   -0.00138
 48 H     0.00083    0.00031    0.00301
 49 H    -0.00823   -0.00123    0.00390
 50 H    -0.00019    0.00449    0.00244
 51 H     0.03221    0.00059    0.04352
 52 H    -0.01081   -0.32322   -0.29792
 53 H     0.00889    0.00366   -0.00647
 54 H    -0.03982    0.01096   -0.00139
 55 H     0.00259   -0.00543    0.00207
 56 H    -0.00752    0.03884    0.08632
 57 H     0.00270    0.00423    0.00886
 58 H    -0.01513   -0.01364   -0.00883
 59 H     0.00464    0.00197    0.00329
 60 H     0.00449   -0.00212    0.00608
 61 H    -0.00765   -0.00702    0.00305
 62 H    -0.00044   -0.00216    0.00398
 63 H    -0.01262   -0.03035    0.00949
 64 H     0.00328   -0.02100    0.01316
 65 O     0.00619    0.00403    0.00697
 66 O     0.02275    0.00931    0.03708
 67 O    -0.00119   -0.00302    0.00079
 68 O    -0.00114    0.00163   -0.02019
 69 O    -0.01343    0.00133   -0.00704
 70 O     0.00446   -0.00365    0.00270
 71 O    -0.00508    0.00300   -0.01382
 72 O     0.01681   -0.01021   -0.01959

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.192931    1.503767   14.214443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461339    3.714253   14.199803    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743457    1.498506   14.212894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027441    3.716235   14.206049    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337074    4.472360   16.290952    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027168    2.263170   16.371673    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750551    4.459686   16.368957    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490450    2.277266   16.391758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743426    5.922278   14.223045    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029978    8.166719   14.190776    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310245    5.939755   14.200665    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597824    8.173134   14.191268    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608778    6.703722   16.286783    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317491    8.929680   16.291713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038285    6.698747   16.286043    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298675    1.500276   14.214143    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599656    3.714824   14.194476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172936    4.473951   16.279649    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608760    2.241523   16.284827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176098    5.940531   14.194565    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459930    8.166166   14.186077    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749311    8.916080   16.272220    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458973    6.699688   16.284856    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187197    8.931236   16.274309    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295943    1.232470   20.061274    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133895    2.090621   19.064592    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836608    2.117107   20.860845    ( 0.0000,  0.0000,  0.0000)
  51 H      2.883698    4.249266   19.782200    ( 0.0000,  0.0000,  0.0000)
  52 H      3.682597    3.569759   17.720525    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650707    3.567930   20.086822    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910634    4.695198   19.030333    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486521    1.312469   20.756582    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224873    3.399685   20.067284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434263    5.898165   20.807310    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723376    6.632689   20.964337    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804067    8.687162   20.043516    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003528    8.770196   19.021797    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608513    7.847045   20.439030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973227    8.479755   18.975197    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691061    5.609865   20.343685    ( 0.0000,  0.0000,  0.0000)
  64 H      4.593161    7.182912   20.562731    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476272    2.111107   19.992951    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862257    4.212650   19.547773    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102005    8.689866   19.933471    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857509    2.200597   21.030429    ( 0.0000,  0.0000,  0.0000)
  69 O      0.022879    6.771345   21.069621    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823406    8.705621   19.991127    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123197    4.461953   19.967953    ( 0.0000,  0.0000,  0.0000)
  72 O      5.117878    6.375826   20.829123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:49  -3.90   +inf  -266.001226    3             
iter:   2  15:43:52  -5.09  -3.45  -266.000139    2             
iter:   3  15:44:55  -5.84  -3.50  -265.999373    2             
iter:   4  15:45:59  -4.95  -3.65  -265.999513    3             
iter:   5  15:47:02  -5.82  -3.80  -265.998679    3             
iter:   6  15:48:05  -5.76  -3.99  -265.998580    3             
iter:   7  15:49:08  -6.06  -4.16  -265.998592    3             
iter:   8  15:50:12  -7.21  -4.30  -265.998527    2             
iter:   9  15:51:15  -6.87  -4.38  -265.998470    2             
iter:  10  15:52:18  -6.70  -4.39  -265.998450    2             
iter:  11  15:53:22  -7.15  -4.65  -265.998478    2             
iter:  12  15:54:25  -8.21  -4.84  -265.998474    2             

Converged after 12 iterations.

Dipole moment: (30.157520, 25.882218, -0.920826) |e|*Ang

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

Kinetic:       -614.216094
Potential:     +460.822632
External:        +0.000000
XC:            -123.232930
Entropy (-ST):   -0.549159
Local:          +10.902498
--------------------------
Free energy:   -266.273053
Extrapolated:  -265.998474

Fermi level: -3.08112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35292    0.23452
  0   295     -3.25470    0.21254
  0   296     -3.22309    0.20132
  0   297     -3.10381    0.13912

  1   294     -3.46849    0.24491
  1   295     -3.35210    0.23440
  1   296     -3.30627    0.22619
  1   297     -3.18755    0.18588



Forces in eV/Ang:
  0 Cu    0.00163    0.00656    0.04487
  1 Cu    0.00520   -0.00577    0.05128
  2 Cu   -0.00898   -0.00224    0.04402
  3 Cu   -0.00368   -0.00405    0.05302
  4 Cu    0.01398   -0.00764    0.00914
  5 Cu    0.00746    0.02598   -0.00976
  6 Cu    0.00571    0.00710   -0.00673
  7 Cu    0.00522    0.02184    0.00248
  8 Cu    0.00301    0.00718    0.00842
  9 Cu   -0.00781    0.00092   -0.01924
 10 Cu   -0.00240    0.00350   -0.00335
 11 Cu    0.00673    0.00011   -0.01658
 12 Cu    0.00743    0.01231   -0.00775
 13 Cu   -0.01120    0.02471    0.02178
 14 Cu   -0.00143    0.06143   -0.08055
 15 Cu    0.01408    0.03715    0.03764
 16 Cu   -0.00455    0.00652    0.04603
 17 Cu    0.00075    0.01170    0.03768
 18 Cu   -0.00012    0.00328    0.05136
 19 Cu    0.00918    0.00110    0.04219
 20 Cu    0.00794   -0.00507   -0.01617
 21 Cu   -0.00495    0.01815   -0.01120
 22 Cu    0.00050    0.01296   -0.00059
 23 Cu   -0.00075    0.01058   -0.00887
 24 Cu   -0.00154    0.01057   -0.00229
 25 Cu    0.00087    0.00344   -0.00279
 26 Cu   -0.00261    0.00406    0.00013
 27 Cu   -0.00058    0.01377    0.00304
 28 Cu   -0.00370    0.00945    0.00190
 29 Cu    0.00214    0.01680   -0.00619
 30 Cu    0.00825   -0.00211    0.04697
 31 Cu   -0.00038   -0.01018    0.02796
 32 Cu    0.00941    0.03418    0.07775
 33 Cu    0.00325    0.00250   -0.02218
 34 Cu   -0.00389    0.00443    0.00378
 35 Cu   -0.00193   -0.00226   -0.00567
 36 Cu   -0.01862    0.01582   -0.01402
 37 Cu    0.00234    0.00570   -0.00008
 38 Cu    0.00542    0.00708    0.04954
 39 Cu   -0.00931   -0.00081    0.04390
 40 Cu    0.00162    0.00092   -0.02353
 41 Cu    0.01428   -0.03566    0.00773
 42 Cu    0.02393    0.02032   -0.02204
 43 Cu    0.00004    0.00606   -0.00366
 44 Cu   -0.00168    0.01041   -0.00432
 45 Cu   -0.00363    0.00665   -0.00113
 46 Cu   -0.00561    0.01994   -0.00712
 47 Cu    0.00110    0.01811    0.00071
 48 H     0.00256   -0.00378    0.00401
 49 H    -0.00327   -0.00060    0.02695
 50 H    -0.00735    0.00837   -0.00648
 51 H     0.04642    0.01485    0.06574
 52 H    -0.00610   -0.34508   -0.30035
 53 H     0.00620   -0.00027   -0.00928
 54 H    -0.04028    0.01158   -0.00271
 55 H     0.00337   -0.00338   -0.00797
 56 H    -0.00246    0.05501    0.10610
 57 H     0.00082    0.00450    0.00866
 58 H    -0.01249   -0.01490   -0.01296
 59 H     0.00421    0.00488    0.00393
 60 H     0.00634   -0.00011    0.00583
 61 H    -0.00862   -0.00702    0.00279
 62 H    -0.00020   -0.00245    0.00199
 63 H    -0.01217   -0.02379    0.02629
 64 H    -0.00038   -0.00863    0.00898
 65 O    -0.00420    0.00276   -0.01575
 66 O    -0.00224   -0.01949    0.02008
 67 O    -0.00128   -0.00536    0.00446
 68 O     0.00460   -0.00564   -0.00940
 69 O    -0.01202    0.00613   -0.00369
 70 O     0.00048   -0.00542    0.00569
 71 O    -0.00927    0.01017   -0.00764
 72 O     0.02345   -0.01777   -0.01320

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   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.192188    1.504457   14.214315    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460926    3.714862   14.198952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743237    1.499015   14.212962    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027741    3.716786   14.206097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337216    4.473726   16.291329    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025353    2.265181   16.375056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749680    4.463426   16.362265    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488951    2.277645   16.389881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743277    5.922987   14.222995    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029510    8.167475   14.190741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310051    5.940279   14.200609    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597106    8.173903   14.191133    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608387    6.704987   16.286623    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316471    8.930966   16.292087    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038309    6.700128   16.285918    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297791    1.501335   14.214762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599331    3.715402   14.194270    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171059    4.475246   16.278371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607721    2.242553   16.285035    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175969    5.941337   14.194318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459607    8.166918   14.185917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748552    8.916561   16.272504    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458444    6.700967   16.284521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186134    8.932017   16.273917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297394    1.233421   20.061963    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133055    2.091011   19.067440    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837141    2.118798   20.869189    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884252    4.245676   19.767335    ( 0.0000,  0.0000,  0.0000)
  52 H      3.698545    3.556964   17.702939    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654573    3.567474   20.085745    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900176    4.698525   19.030234    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488022    1.312363   20.765718    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224252    3.400186   20.062574    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434980    5.897627   20.810186    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720721    6.628180   20.963214    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805867    8.685357   20.044487    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006112    8.769359   19.024196    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607948    7.847736   20.438637    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973206    8.479775   18.975702    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690180    5.604538   20.338074    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591773    7.176902   20.564555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477452    2.112077   19.993675    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864949    4.214704   19.544654    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102244    8.689539   19.934034    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856878    2.204872   21.027437    ( 0.0000,  0.0000,  0.0000)
  69 O      0.020059    6.770273   21.068532    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824828    8.704687   19.993279    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126572    4.461411   19.963948    ( 0.0000,  0.0000,  0.0000)
  72 O      5.117680    6.368970   20.826682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:12  -3.84   +inf  -266.010880    3             
iter:   2  15:59:15  -5.14  -3.45  -266.009609    3             
iter:   3  16:00:18  -5.75  -3.51  -266.009024    3             
iter:   4  16:01:22  -5.02  -3.59  -266.008747    3             
iter:   5  16:02:25  -5.56  -3.75  -266.008209    2             
iter:   6  16:03:28  -5.87  -3.95  -266.008265    3             
iter:   7  16:04:32  -5.92  -4.09  -266.008075    2             
iter:   8  16:05:35  -7.23  -4.22  -266.008028    2             
iter:   9  16:06:38  -6.83  -4.37  -266.007989    2             
iter:  10  16:07:41  -6.31  -4.36  -266.008032    2             
iter:  11  16:08:45  -7.44  -4.59  -266.008001    2             

Converged after 11 iterations.

Dipole moment: (30.424651, 25.811956, -0.922751) |e|*Ang

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

Kinetic:       -614.049717
Potential:     +460.711376
External:        +0.000000
XC:            -123.299316
Entropy (-ST):   -0.548889
Local:          +10.904100
--------------------------
Free energy:   -266.282446
Extrapolated:  -266.008001

Fermi level: -3.08319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35526    0.23456
  0   295     -3.25697    0.21260
  0   296     -3.22404    0.20088
  0   297     -3.10603    0.13921

  1   294     -3.47176    0.24497
  1   295     -3.35408    0.23439
  1   296     -3.30830    0.22619
  1   297     -3.19017    0.18614



Forces in eV/Ang:
  0 Cu    0.00144    0.00659    0.04494
  1 Cu    0.00532   -0.00569    0.05119
  2 Cu   -0.00869   -0.00241    0.04384
  3 Cu   -0.00357   -0.00410    0.05287
  4 Cu    0.01436   -0.00733    0.00905
  5 Cu    0.00720    0.02673   -0.01043
  6 Cu    0.00557    0.00681   -0.00758
  7 Cu    0.00555    0.02258    0.00209
  8 Cu    0.00465    0.00613    0.00882
  9 Cu   -0.00908   -0.00049   -0.01825
 10 Cu   -0.00220    0.00352   -0.00270
 11 Cu    0.00728   -0.00247   -0.02017
 12 Cu    0.00353    0.01126   -0.00832
 13 Cu   -0.01757    0.03343    0.02613
 14 Cu    0.00008    0.05736   -0.06788
 15 Cu    0.01773    0.04070    0.03972
 16 Cu   -0.00451    0.00647    0.04614
 17 Cu    0.00090    0.01145    0.03779
 18 Cu   -0.00008    0.00334    0.05113
 19 Cu    0.00921    0.00082    0.04196
 20 Cu    0.00718   -0.00495   -0.01642
 21 Cu   -0.00528    0.01871   -0.01183
 22 Cu    0.00034    0.01364   -0.00084
 23 Cu   -0.00083    0.01465   -0.01399
 24 Cu   -0.00103    0.01058   -0.00113
 25 Cu    0.00122    0.00399   -0.00124
 26 Cu   -0.00136    0.00304    0.00146
 27 Cu   -0.00169    0.01472    0.00376
 28 Cu   -0.00393    0.01111    0.00156
 29 Cu    0.00252    0.01781   -0.00548
 30 Cu    0.00816   -0.00198    0.04663
 31 Cu   -0.00061   -0.01004    0.02766
 32 Cu    0.00814    0.03506    0.07829
 33 Cu    0.00279    0.00310   -0.02361
 34 Cu   -0.00443    0.00309    0.00650
 35 Cu   -0.00370   -0.00256   -0.00503
 36 Cu   -0.01509    0.01442   -0.01213
 37 Cu    0.00213    0.00543   -0.00014
 38 Cu    0.00540    0.00728    0.04893
 39 Cu   -0.00945   -0.00085    0.04344
 40 Cu    0.00140    0.00169   -0.02394
 41 Cu    0.01399   -0.03563    0.00782
 42 Cu    0.02417    0.02123   -0.02390
 43 Cu   -0.00089    0.00675   -0.00337
 44 Cu   -0.00268    0.01156   -0.00341
 45 Cu   -0.00290    0.00881   -0.00163
 46 Cu   -0.00750    0.02033   -0.00707
 47 Cu    0.00209    0.01869    0.00231
 48 H    -0.00414    0.00465    0.00167
 49 H    -0.02463   -0.00245   -0.01967
 50 H     0.00109    0.01158   -0.02008
 51 H     0.02637    0.02983    0.08168
 52 H    -0.00038   -0.37139   -0.31149
 53 H     0.00562    0.00226   -0.01190
 54 H    -0.03478    0.00948    0.01082
 55 H     0.00413    0.00526   -0.02151
 56 H     0.00691    0.05766    0.10915
 57 H    -0.00360    0.01010    0.00939
 58 H    -0.00839   -0.01461   -0.01700
 59 H    -0.00141    0.00678    0.00471
 60 H     0.00801    0.00187    0.00879
 61 H    -0.01094   -0.00883    0.00327
 62 H     0.00058   -0.00223    0.00374
 63 H    -0.01314   -0.02148    0.03443
 64 H     0.01013   -0.01769    0.01026
 65 O     0.02780   -0.01081    0.04613
 66 O     0.00983   -0.04175   -0.01629
 67 O    -0.00224   -0.00538    0.00211
 68 O    -0.00698   -0.01908    0.02483
 69 O    -0.00308   -0.00235    0.00027
 70 O     0.00254   -0.00968    0.00457
 71 O    -0.02848    0.01240   -0.01283
 72 O     0.01023    0.01368   -0.01071

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       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.191374    1.505208   14.214083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459950    3.715342   14.197345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742898    1.499564   14.212765    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028290    3.717073   14.205061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336866    4.475192   16.291610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022881    2.267929   16.378297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748632    4.469174   16.349852    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487179    2.278350   16.387542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742986    5.924294   14.222133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028894    8.168369   14.190623    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309824    5.940868   14.200459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596321    8.174721   14.190914    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607667    6.706535   16.286504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315265    8.932273   16.292318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038225    6.702042   16.285765    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296814    1.502322   14.215259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598558    3.715871   14.193759    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168275    4.476814   16.276478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606622    2.243594   16.285074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175728    5.942381   14.193736    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459180    8.167905   14.185539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747589    8.917086   16.272641    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457321    6.702765   16.283987    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184891    8.933028   16.273529    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299328    1.234485   20.062481    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130583    2.091111   19.069959    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838676    2.120058   20.878745    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885722    4.243680   19.757948    ( 0.0000,  0.0000,  0.0000)
  52 H      3.719457    3.539993   17.678766    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658509    3.566834   20.083855    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888083    4.702300   19.030614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490728    1.310884   20.776113    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224094    3.402967   20.065825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435592    5.897508   20.813608    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717873    6.623058   20.961300    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807490    8.683466   20.045608    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009258    8.768705   19.027257    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606905    7.847811   20.438419    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973064    8.479396   18.976276    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688734    5.598441   20.335394    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591034    7.170460   20.566646    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480342    2.112324   19.996900    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867808    4.213693   19.541899    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102399    8.688627   19.934632    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856523    2.207473   21.025560    ( 0.0000,  0.0000,  0.0000)
  69 O      0.017295    6.768956   21.067763    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826260    8.703098   19.995915    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128408    4.461288   19.959397    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118313    6.363235   20.823850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:56  -3.68   +inf  -266.030959    3             
iter:   2  16:12:59  -4.92  -3.29  -266.026827    3             
iter:   3  16:14:02  -5.22  -3.40  -266.025572    3             
iter:   4  16:15:06  -5.17  -3.44  -266.024226    3             
iter:   5  16:16:09  -5.23  -3.62  -266.024195    3             
iter:   6  16:17:12  -5.61  -3.72  -266.023816    3             
iter:   7  16:18:15  -5.58  -3.98  -266.023744    3             
iter:   8  16:19:19  -6.40  -4.08  -266.023533    2             
iter:   9  16:20:22  -5.87  -4.16  -266.023524    2             
iter:  10  16:21:25  -6.89  -4.36  -266.023461    2             
iter:  11  16:22:29  -7.06  -4.44  -266.023491    2             
iter:  12  16:23:32  -7.32  -4.62  -266.023476    2             
iter:  13  16:24:35  -7.59  -4.77  -266.023487    2             

Converged after 13 iterations.

Dipole moment: (30.714391, 25.736536, -0.925833) |e|*Ang

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

Kinetic:       -613.645150
Potential:     +460.395399
External:        +0.000000
XC:            -123.401629
Entropy (-ST):   -0.548430
Local:          +10.902108
--------------------------
Free energy:   -266.297702
Extrapolated:  -266.023487

Fermi level: -3.08614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35843    0.23459
  0   295     -3.26022    0.21270
  0   296     -3.22542    0.20026
  0   297     -3.10924    0.13938

  1   294     -3.47629    0.24505
  1   295     -3.35689    0.23437
  1   296     -3.31121    0.22618
  1   297     -3.19388    0.18650



Forces in eV/Ang:
  0 Cu    0.00128    0.00692    0.04630
  1 Cu    0.00580   -0.00609    0.05207
  2 Cu   -0.00858   -0.00211    0.04537
  3 Cu   -0.00381   -0.00449    0.05387
  4 Cu    0.01397   -0.00811    0.00724
  5 Cu    0.00614    0.02735   -0.01089
  6 Cu    0.00671    0.00507   -0.01016
  7 Cu    0.00637    0.02260    0.00168
  8 Cu    0.00486    0.00368    0.00757
  9 Cu   -0.01064   -0.00034   -0.01967
 10 Cu   -0.00235    0.00246   -0.00405
 11 Cu    0.00693   -0.00319   -0.02635
 12 Cu   -0.00087    0.01133   -0.00977
 13 Cu   -0.03106    0.04789    0.03727
 14 Cu    0.00173    0.03405   -0.02780
 15 Cu    0.02694    0.04583    0.04029
 16 Cu   -0.00420    0.00601    0.04726
 17 Cu    0.00092    0.01159    0.03945
 18 Cu   -0.00002    0.00318    0.05146
 19 Cu    0.00948    0.00090    0.04274
 20 Cu    0.00695   -0.00388   -0.01567
 21 Cu   -0.00479    0.02036   -0.01365
 22 Cu    0.00011    0.01473   -0.00075
 23 Cu   -0.00126    0.02075   -0.02270
 24 Cu    0.00079    0.01122   -0.00210
 25 Cu    0.00090    0.00568   -0.00127
 26 Cu    0.00002    0.00286    0.00062
 27 Cu   -0.00213    0.01662    0.00360
 28 Cu   -0.00416    0.01486   -0.00006
 29 Cu    0.00218    0.02150   -0.00713
 30 Cu    0.00823   -0.00156    0.04771
 31 Cu   -0.00084   -0.01016    0.02862
 32 Cu    0.00701    0.03554    0.07979
 33 Cu    0.00124    0.00267   -0.02550
 34 Cu   -0.00399    0.00028    0.00782
 35 Cu   -0.00385   -0.00301   -0.00590
 36 Cu   -0.01033    0.01475   -0.01471
 37 Cu    0.00042    0.00332   -0.00201
 38 Cu    0.00510    0.00712    0.04929
 39 Cu   -0.00966   -0.00046    0.04426
 40 Cu    0.00048    0.00352   -0.02376
 41 Cu    0.01363   -0.03397    0.00739
 42 Cu    0.02343    0.02268   -0.02648
 43 Cu   -0.00172    0.00745   -0.00367
 44 Cu   -0.00511    0.01335   -0.00401
 45 Cu   -0.00226    0.01177   -0.00349
 46 Cu   -0.00899    0.02201   -0.00989
 47 Cu    0.00221    0.01922    0.00187
 48 H     0.01430   -0.02816    0.00660
 49 H     0.01276   -0.00017    0.08784
 50 H    -0.02000    0.01495   -0.02864
 51 H     0.03545    0.03886    0.07954
 52 H     0.00589   -0.39786   -0.33715
 53 H     0.00092   -0.00067   -0.01018
 54 H    -0.02957    0.01280   -0.00264
 55 H    -0.00443   -0.00032   -0.04361
 56 H     0.01448    0.04302    0.09340
 57 H     0.00397   -0.00680    0.00247
 58 H     0.00687   -0.00861   -0.01659
 59 H    -0.00223    0.00837    0.00432
 60 H     0.00742    0.00392    0.01210
 61 H    -0.00972   -0.00922    0.00230
 62 H     0.00132   -0.00347    0.00355
 63 H    -0.00672   -0.00509    0.04333
 64 H    -0.00685    0.01605   -0.00355
 65 O    -0.04121    0.02113   -0.07881
 66 O    -0.01142   -0.02383   -0.01839
 67 O    -0.00296   -0.01048    0.00267
 68 O     0.03181   -0.02391    0.08433
 69 O    -0.01419    0.00931    0.01123
 70 O    -0.00174   -0.01385    0.00342
 71 O    -0.03840    0.01378    0.01847
 72 O     0.01980   -0.01943    0.00553

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       O  H       |  
 |    H    H H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.190363    1.505786   14.213638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457946    3.715561   14.194320    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742415    1.500008   14.212196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029375    3.716853   14.201936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335826    4.476751   16.291760    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018717    2.272544   16.382152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747523    4.475833   16.331309    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485716    2.279965   16.384584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742478    5.927053   14.219245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028217    8.169506   14.190379    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309524    5.941641   14.200258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595509    8.175552   14.190616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606498    6.708451   16.286462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313769    8.933888   16.292351    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038076    6.705025   16.285517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295768    1.502998   14.215744    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597256    3.716181   14.192901    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164755    4.478627   16.273851    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605266    2.244502   16.284916    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175227    5.943727   14.192813    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458448    8.169312   14.184918    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746391    8.917870   16.272648    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455299    6.705401   16.283065    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183387    8.934302   16.273177    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302626    1.233831   20.063069    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128169    2.091008   19.077763    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839952    2.121246   20.887686    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889320    4.243706   19.754961    ( 0.0000,  0.0000,  0.0000)
  52 H      3.746487    3.515772   17.646617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662250    3.565909   20.081125    ( 0.0000,  0.0000,  0.0000)
  54 H      0.874871    4.706632   19.030807    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493899    1.307754   20.784924    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225457    3.406460   20.077938    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436480    5.896891   20.817075    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715716    6.617586   20.958523    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808734    8.681735   20.046884    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013029    8.768523   19.031426    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605419    7.847114   20.438340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972870    8.478563   18.976958    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686953    5.592316   20.336298    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590198    7.165269   20.568265    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481369    2.113304   19.996445    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870212    4.208633   19.538934    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102430    8.686758   19.935253    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858301    2.207734   21.027534    ( 0.0000,  0.0000,  0.0000)
  69 O      0.013955    6.768010   21.068026    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827498    8.700693   19.998963    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128085    4.461732   19.955852    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120106    6.357236   20.821662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:20  -3.47   +inf  -266.058854    3             
iter:   2  16:28:23  -4.65  -3.16  -266.052973    3             
iter:   3  16:29:26  -5.08  -3.27  -266.050977    3             
iter:   4  16:30:30  -5.01  -3.33  -266.048579    3             
iter:   5  16:31:33  -5.07  -3.53  -266.048131    3             
iter:   6  16:32:36  -5.40  -3.65  -266.047695    3             
iter:   7  16:33:40  -5.48  -3.89  -266.047473    3             
iter:   8  16:34:43  -6.35  -3.97  -266.047264    2             
iter:   9  16:35:46  -5.88  -4.08  -266.047291    2             
iter:  10  16:36:50  -6.81  -4.30  -266.047214    2             
iter:  11  16:37:53  -6.97  -4.42  -266.047260    2             
iter:  12  16:38:56  -7.25  -4.51  -266.047233    2             
iter:  13  16:40:00  -7.58  -4.68  -266.047243    2             

Converged after 13 iterations.

Dipole moment: (31.058454, 25.632699, -0.930404) |e|*Ang

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

Kinetic:       -613.124199
Potential:     +460.012748
External:        +0.000000
XC:            -123.563629
Entropy (-ST):   -0.547769
Local:          +10.901721
--------------------------
Free energy:   -266.321128
Extrapolated:  -266.047243

Fermi level: -3.09051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36357    0.23470
  0   295     -3.26511    0.21286
  0   296     -3.22729    0.19926
  0   297     -3.11397    0.13960

  1   294     -3.48291    0.24516
  1   295     -3.36116    0.23435
  1   296     -3.31588    0.22624
  1   297     -3.19919    0.18695



Forces in eV/Ang:
  0 Cu    0.00082    0.00711    0.04688
  1 Cu    0.00610   -0.00614    0.05226
  2 Cu   -0.00819   -0.00234    0.04577
  3 Cu   -0.00372   -0.00475    0.05418
  4 Cu    0.01304   -0.00910    0.00181
  5 Cu    0.00525    0.02826   -0.01375
  6 Cu    0.00862    0.00208   -0.01712
  7 Cu    0.00733    0.02307   -0.00040
  8 Cu    0.00606    0.00259    0.00846
  9 Cu   -0.00822    0.00197   -0.01665
 10 Cu   -0.00142    0.00278   -0.00314
 11 Cu    0.00392   -0.00116   -0.02658
 12 Cu   -0.00155    0.01325   -0.01297
 13 Cu   -0.03415    0.05523    0.04795
 14 Cu   -0.00208    0.01616    0.03769
 15 Cu    0.02461    0.04660    0.04230
 16 Cu   -0.00404    0.00581    0.04782
 17 Cu    0.00125    0.01146    0.04023
 18 Cu   -0.00003    0.00332    0.05132
 19 Cu    0.00957    0.00062    0.04287
 20 Cu    0.00635   -0.00343   -0.01577
 21 Cu   -0.00371    0.02273   -0.01995
 22 Cu   -0.00049    0.01594   -0.00169
 23 Cu   -0.00098    0.02178   -0.02409
 24 Cu    0.00221    0.01240   -0.00142
 25 Cu   -0.00000    0.00606    0.00158
 26 Cu    0.00084    0.00146    0.00154
 27 Cu   -0.00307    0.01675    0.00291
 28 Cu   -0.00622    0.02231    0.00047
 29 Cu   -0.00044    0.01931   -0.00877
 30 Cu    0.00832   -0.00126    0.04785
 31 Cu   -0.00120   -0.01018    0.02862
 32 Cu    0.00538    0.03619    0.07995
 33 Cu   -0.00127    0.00215   -0.03083
 34 Cu   -0.00667    0.00030    0.01333
 35 Cu   -0.00413   -0.00186   -0.00311
 36 Cu   -0.00400    0.01415   -0.01268
 37 Cu   -0.00181    0.00548   -0.00233
 38 Cu    0.00503    0.00739    0.04877
 39 Cu   -0.01000   -0.00030    0.04398
 40 Cu   -0.00025    0.00501   -0.02542
 41 Cu    0.01315   -0.03098    0.00331
 42 Cu    0.02223    0.02425   -0.03363
 43 Cu   -0.00322    0.00691   -0.00128
 44 Cu   -0.00658    0.01489   -0.00236
 45 Cu   -0.00160    0.01614   -0.00446
 46 Cu   -0.00646    0.01798   -0.01183
 47 Cu    0.00315    0.02123    0.00329
 48 H    -0.03654    0.04259   -0.00565
 49 H    -0.08626   -0.01002   -0.16845
 50 H     0.03173    0.00808   -0.04347
 51 H     0.01753    0.03581    0.06676
 52 H     0.01398   -0.42516   -0.37741
 53 H    -0.01317   -0.01149   -0.00594
 54 H    -0.01109    0.00511    0.02837
 55 H     0.00963    0.04355   -0.04740
 56 H    -0.00293    0.05649    0.03364
 57 H    -0.00891    0.01763    0.00869
 58 H    -0.00781   -0.00377   -0.01511
 59 H     0.00156    0.00793    0.00307
 60 H     0.00882    0.00603   -0.00426
 61 H    -0.01505   -0.01668    0.00809
 62 H     0.00062   -0.00633   -0.00529
 63 H    -0.01165   -0.01790    0.02590
 64 H     0.02032   -0.02122    0.00562
 65 O     0.12413   -0.06324    0.21531
 66 O     0.02858   -0.02180    0.03553
 67 O    -0.00043    0.00824    0.00894
 68 O    -0.03761   -0.06758    0.10131
 69 O     0.03205   -0.01683   -0.00074
 70 O    -0.01147   -0.00779    0.02014
 71 O    -0.03995    0.04069   -0.00889
 72 O    -0.01761    0.04184    0.00671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H    H H       O   |  
 |H   |                  |  
 |    |    CH    Cu H   Cu  
 |    |                  |  
 |    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     1.190301    1.505704   14.213608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457697    3.715512   14.193920    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742395    1.499966   14.212120    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029513    3.716740   14.201363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335699    4.476788   16.291707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018274    2.273095   16.382457    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747473    4.475634   16.330768    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485807    2.280256   16.384478    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742431    5.927485   14.218636    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028230    8.169599   14.190375    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309495    5.941685   14.200299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595505    8.175524   14.190634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606394    6.708511   16.286500    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313673    8.934065   16.292351    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038041    6.705270   16.285469    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295735    1.502909   14.215821    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597153    3.716152   14.192880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164705    4.478656   16.273758    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605171    2.244486   16.284909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175143    5.943779   14.192796    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458350    8.169445   14.184907    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746341    8.918000   16.272660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455132    6.705560   16.282958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183332    8.934390   16.273226    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302244    1.234225   20.062977    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127161    2.090886   19.076010    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840293    2.121345   20.886764    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889699    4.243887   19.756004    ( 0.0000,  0.0000,  0.0000)
  52 H      3.747813    3.513736   17.645241    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662095    3.565768   20.080995    ( 0.0000,  0.0000,  0.0000)
  54 H      0.874994    4.706634   19.031044    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493921    1.308094   20.783848    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225752    3.406231   20.079034    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436366    5.897067   20.817099    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715701    6.617563   20.958364    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808716    8.681848   20.046902    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013190    8.768691   19.031417    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605301    7.846918   20.438401    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972881    8.478486   18.976850    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686901    5.592288   20.336698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590409    7.165211   20.568215    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482658    2.112533   19.998867    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870609    4.207284   19.539141    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102449    8.686806   19.935356    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857869    2.206834   21.028356    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014373    6.767744   21.068111    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827316    8.700669   19.999301    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127732    4.462114   19.955800    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119792    6.357699   20.821866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:43  -4.87   +inf  -266.054774    3             
iter:   2  16:43:46  -4.78  -3.34  -266.053424    3             
iter:   3  16:44:50  -5.64  -3.45  -266.049937    2             
iter:   4  16:45:53  -5.81  -4.06  -266.049864    3             
iter:   5  16:46:56  -6.59  -4.23  -266.049868    2             
iter:   6  16:47:59  -6.69  -4.17  -266.049798    2             
iter:   7  16:49:02  -6.85  -4.57  -266.049743    2             
iter:   8  16:50:06  -7.85  -4.68  -266.049744    2             

Converged after 8 iterations.

Dipole moment: (31.041408, 25.618604, -0.930618) |e|*Ang

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

Kinetic:       -612.952842
Potential:     +459.844848
External:        +0.000000
XC:            -123.560726
Entropy (-ST):   -0.547809
Local:          +10.892880
--------------------------
Free energy:   -266.323649
Extrapolated:  -266.049744

Fermi level: -3.09159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36475    0.23472
  0   295     -3.26627    0.21289
  0   296     -3.22840    0.19927
  0   297     -3.11515    0.13966

  1   294     -3.48424    0.24517
  1   295     -3.36218    0.23434
  1   296     -3.31703    0.22626
  1   297     -3.20023    0.18693



Forces in eV/Ang:
  0 Cu    0.00070    0.00687    0.04395
  1 Cu    0.00599   -0.00645    0.04931
  2 Cu   -0.00808   -0.00261    0.04302
  3 Cu   -0.00368   -0.00504    0.05125
  4 Cu    0.01297   -0.00957   -0.00113
  5 Cu    0.00517    0.02822   -0.01640
  6 Cu    0.00880    0.00162   -0.01958
  7 Cu    0.00726    0.02302   -0.00254
  8 Cu    0.00663    0.00352    0.00810
  9 Cu   -0.00639    0.00403   -0.01665
 10 Cu   -0.00113    0.00232   -0.00589
 11 Cu    0.00252    0.00123   -0.02695
 12 Cu   -0.00011    0.01456   -0.01768
 13 Cu   -0.03647    0.05631    0.04760
 14 Cu   -0.00149    0.01332    0.03799
 15 Cu    0.02608    0.04623    0.03898
 16 Cu   -0.00401    0.00600    0.04493
 17 Cu    0.00132    0.01166    0.03784
 18 Cu   -0.00008    0.00354    0.04815
 19 Cu    0.00949    0.00089    0.03983
 20 Cu    0.00641   -0.00346   -0.01797
 21 Cu   -0.00334    0.02337   -0.02348
 22 Cu   -0.00057    0.01647   -0.00353
 23 Cu   -0.00086    0.01711   -0.01854
 24 Cu    0.00221    0.01306   -0.00259
 25 Cu   -0.00089    0.00529    0.00079
 26 Cu    0.00032    0.00139   -0.00024
 27 Cu   -0.00238    0.01577   -0.00165
 28 Cu   -0.00740    0.02264   -0.00288
 29 Cu   -0.00338    0.01820   -0.01554
 30 Cu    0.00833   -0.00150    0.04505
 31 Cu   -0.00114   -0.01058    0.02550
 32 Cu    0.00541    0.03570    0.07757
 33 Cu   -0.00151    0.00177   -0.03383
 34 Cu   -0.00747    0.00090    0.01129
 35 Cu   -0.00394   -0.00216   -0.00413
 36 Cu   -0.00499    0.01575   -0.01932
 37 Cu   -0.00060    0.00567   -0.00188
 38 Cu    0.00507    0.00762    0.04575
 39 Cu   -0.00996    0.00009    0.04103
 40 Cu   -0.00041    0.00498   -0.02778
 41 Cu    0.01313   -0.03025    0.00034
 42 Cu    0.02186    0.02484   -0.03737
 43 Cu   -0.00213    0.00625   -0.00182
 44 Cu   -0.00590    0.01521   -0.00389
 45 Cu   -0.00150    0.01380   -0.00981
 46 Cu   -0.00333    0.01547   -0.01702
 47 Cu    0.00455    0.02196   -0.00067
 48 H    -0.00254   -0.01120    0.00331
 49 H    -0.01135   -0.00497    0.02121
 50 H    -0.00443    0.00789   -0.03697
 51 H     0.02977    0.03247    0.06758
 52 H     0.01425   -0.42583   -0.38399
 53 H    -0.00717   -0.00007   -0.00539
 54 H    -0.01510    0.00957    0.00917
 55 H    -0.00146    0.01355   -0.05415
 56 H    -0.00131    0.04465    0.04131
 57 H     0.00118   -0.00201    0.00227
 58 H     0.00500   -0.00103   -0.01224
 59 H    -0.00591    0.00801    0.00387
 60 H     0.00429    0.00447    0.01316
 61 H    -0.01137   -0.01373    0.00638
 62 H     0.00201   -0.00419    0.00495
 63 H    -0.00819   -0.01161    0.03001
 64 H     0.00657    0.00056   -0.00027
 65 O    -0.00266   -0.00191   -0.00346
 66 O     0.00338    0.01707    0.06049
 67 O    -0.00246   -0.00531   -0.00121
 68 O     0.02023   -0.04075    0.11752
 69 O     0.00920   -0.00122    0.00666
 70 O     0.00369   -0.00839   -0.00266
 71 O    -0.04844    0.01854    0.01748
 72 O    -0.00455    0.01380    0.01496

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       O  H       |  
 |    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     1.190163    1.505533   14.213531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457177    3.715433   14.193041    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742352    1.499867   14.211911    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029792    3.716527   14.200098    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335426    4.476880   16.291531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017271    2.274307   16.383101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747371    4.475099   16.329647    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486010    2.280863   16.384162    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742329    5.928365   14.217372    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028256    8.169813   14.190352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309415    5.941769   14.200382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595486    8.175456   14.190650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606174    6.708620   16.286528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313447    8.934454   16.292310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037913    6.705781   16.285267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295655    1.502716   14.215956    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596927    3.716083   14.192822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164587    4.478736   16.273465    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604977    2.244450   16.284907    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174971    5.943881   14.192754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458143    8.169740   14.184863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746229    8.918254   16.272622    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454813    6.705862   16.282650    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183225    8.934587   16.273284    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301864    1.234336   20.062907    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126020    2.090695   19.074814    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840515    2.121589   20.884758    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890696    4.244170   19.758242    ( 0.0000,  0.0000,  0.0000)
  52 H      3.750805    3.509523   17.642504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661852    3.565611   20.080714    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875244    4.706691   19.031318    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493786    1.308451   20.781321    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226433    3.405450   20.081499    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436267    5.897145   20.817048    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715868    6.617542   20.958059    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808551    8.682105   20.046957    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013472    8.769038   19.031697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605107    7.846548   20.438501    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972933    8.478365   18.976776    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686826    5.592287   20.337566    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590699    7.165346   20.568028    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483681    2.111706   20.001101    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871131    4.204733   19.539875    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102460    8.686726   19.935416    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857709    2.205257   21.030338    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014935    6.767396   21.068409    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827173    8.700630   19.999663    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126864    4.462645   19.956018    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119249    6.358423   20.822454    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:11  -4.80   +inf  -266.054567    2             
iter:   2  16:55:14  -5.73  -3.68  -266.053797    3             
iter:   3  16:56:17  -6.25  -3.85  -266.053550    2             
iter:   4  16:57:20  -6.25  -3.94  -266.053327    2             
iter:   5  16:58:23  -6.26  -4.15  -266.053245    3             
iter:   6  16:59:27  -6.67  -4.47  -266.053244    2             
iter:   7  17:00:30  -7.02  -4.53  -266.053264    2             
iter:   8  17:01:33  -7.72  -4.69  -266.053270    2             

Converged after 8 iterations.

Dipole moment: (31.021136, 25.589636, -0.937808) |e|*Ang

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

Kinetic:       -613.321956
Potential:     +460.164640
External:        +0.000000
XC:            -123.516077
Entropy (-ST):   -0.547633
Local:          +10.893939
--------------------------
Free energy:   -266.327087
Extrapolated:  -266.053270

Fermi level: -3.09620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36948    0.23473
  0   295     -3.27085    0.21288
  0   296     -3.23274    0.19916
  0   297     -3.11982    0.13970

  1   294     -3.48912    0.24518
  1   295     -3.36676    0.23434
  1   296     -3.32177    0.22629
  1   297     -3.20499    0.18700



Forces in eV/Ang:
  0 Cu    0.00064    0.00694    0.04710
  1 Cu    0.00537   -0.00497    0.05224
  2 Cu   -0.00728   -0.00272    0.04562
  3 Cu   -0.00298   -0.00360    0.05431
  4 Cu    0.01256   -0.00905   -0.00065
  5 Cu    0.00611    0.02930   -0.01466
  6 Cu    0.00858    0.00195   -0.01909
  7 Cu    0.00641    0.02409   -0.00047
  8 Cu    0.00783    0.00628    0.01068
  9 Cu   -0.00171    0.00516   -0.01032
 10 Cu   -0.00084    0.00506   -0.00296
 11 Cu   -0.00175    0.00287   -0.01890
 12 Cu   -0.00020    0.01375   -0.01266
 13 Cu   -0.03008    0.05020    0.05057
 14 Cu   -0.00243    0.02480    0.04419
 15 Cu    0.01978    0.04091    0.04288
 16 Cu   -0.00476    0.00611    0.04796
 17 Cu    0.00134    0.01019    0.04077
 18 Cu   -0.00005    0.00369    0.05141
 19 Cu    0.00890   -0.00071    0.04278
 20 Cu    0.00584   -0.00483   -0.01599
 21 Cu   -0.00339    0.02290   -0.02383
 22 Cu   -0.00074    0.01583   -0.00190
 23 Cu   -0.00069    0.00904   -0.00912
 24 Cu    0.00083    0.01382   -0.00099
 25 Cu   -0.00198    0.00320    0.00099
 26 Cu   -0.00009    0.00205    0.00113
 27 Cu   -0.00237    0.01500    0.00390
 28 Cu   -0.00885    0.02508    0.00336
 29 Cu   -0.00636    0.01387   -0.00962
 30 Cu    0.00760   -0.00152    0.04764
 31 Cu   -0.00121   -0.00899    0.02842
 32 Cu    0.00519    0.03630    0.07964
 33 Cu   -0.00119    0.00265   -0.03293
 34 Cu   -0.00924    0.00404    0.01376
 35 Cu   -0.00370   -0.00245   -0.00223
 36 Cu   -0.00452    0.01433   -0.01339
 37 Cu   -0.00067    0.00759    0.00529
 38 Cu    0.00579    0.00779    0.04875
 39 Cu   -0.00938   -0.00142    0.04390
 40 Cu    0.00011    0.00374   -0.02608
 41 Cu    0.01305   -0.02988    0.00028
 42 Cu    0.02189    0.02402   -0.03743
 43 Cu   -0.00096    0.00420   -0.00120
 44 Cu   -0.00414    0.01543   -0.00213
 45 Cu   -0.00139    0.01576   -0.00409
 46 Cu    0.00051    0.01155   -0.01096
 47 Cu    0.00563    0.02431    0.00551
 48 H     0.02697   -0.05640    0.01254
 49 H     0.05038   -0.00032    0.17807
 50 H    -0.03425    0.00517   -0.02750
 51 H     0.03483    0.02570    0.06648
 52 H     0.01567   -0.42866   -0.38803
 53 H    -0.00145    0.00786   -0.00325
 54 H    -0.01877    0.01493   -0.00810
 55 H    -0.00942   -0.01300   -0.05635
 56 H    -0.00301    0.03195    0.04868
 57 H     0.01217   -0.02231   -0.00342
 58 H     0.01733    0.00179   -0.00807
 59 H    -0.00797    0.00751    0.00430
 60 H     0.00125    0.00308    0.02176
 61 H    -0.00684   -0.01123    0.00506
 62 H     0.00335   -0.00358    0.01169
 63 H    -0.00477   -0.00487    0.03367
 64 H    -0.01026    0.02330   -0.00711
 65 O    -0.10495    0.05023   -0.18537
 66 O    -0.00209    0.04563    0.04348
 67 O    -0.00433   -0.01400   -0.00884
 68 O     0.06527   -0.01513    0.10476
 69 O    -0.02146    0.02095    0.00790
 70 O     0.00783   -0.00573   -0.01799
 71 O    -0.04432    0.00115    0.03168
 72 O     0.01240   -0.02342    0.01269

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       O  H       |  
 |    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     1.190151    1.505522   14.213529    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457139    3.715433   14.192965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742348    1.499864   14.211893    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029804    3.716514   14.199984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335393    4.476889   16.291520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017178    2.274423   16.383178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747358    4.475049   16.329595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486013    2.280910   16.384131    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742319    5.928431   14.217269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028255    8.169841   14.190354    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309401    5.941771   14.200391    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595481    8.175449   14.190655    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606151    6.708628   16.286544    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313417    8.934504   16.292322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037883    6.705818   16.285252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295642    1.502703   14.215975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596903    3.716074   14.192820    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164577    4.478743   16.273442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604957    2.244452   16.284928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174957    5.943885   14.192751    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458125    8.169774   14.184863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746217    8.918286   16.272629    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454797    6.705877   16.282627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183218    8.934617   16.273305    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301929    1.234170   20.062938    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126153    2.090695   19.075304    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840410    2.121623   20.884543    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890827    4.244154   19.758452    ( 0.0000,  0.0000,  0.0000)
  52 H      3.751149    3.509100   17.642283    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661854    3.565627   20.080690    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875266    4.706715   19.031287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493726    1.308405   20.781006    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226504    3.405284   20.081762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436300    5.897067   20.817017    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715938    6.617547   20.958041    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808516    8.682136   20.046967    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013487    8.769069   19.031782    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605106    7.846526   20.438503    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972947    8.478362   18.976802    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686830    5.592304   20.337648    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590675    7.165433   20.567985    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483369    2.111825   20.000613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871145    4.204538   19.539910    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102453    8.686683   19.935384    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857867    2.205196   21.030529    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014880    6.767439   21.068454    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827198    8.700641   19.999620    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126779    4.462633   19.956099    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119234    6.358397   20.822527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:21  -5.34   +inf  -266.056194    2             
iter:   2  17:07:24  -5.11  -3.54  -266.055521    2             
iter:   3  17:08:27  -5.96  -3.64  -266.053858    2             
iter:   4  17:09:31  -6.67  -4.50  -266.053850    2             
iter:   5  17:10:34  -7.18  -4.70  -266.053860    2             
iter:   6  17:11:37  -7.93  -4.86  -266.053856    2             

Converged after 6 iterations.

Dipole moment: (31.025302, 25.584869, -0.937427) |e|*Ang

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

Kinetic:       -613.289140
Potential:     +460.133380
External:        +0.000000
XC:            -123.527207
Entropy (-ST):   -0.547641
Local:          +10.902932
--------------------------
Free energy:   -266.327677
Extrapolated:  -266.053856

Fermi level: -3.09663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37002    0.23475
  0   295     -3.27132    0.21289
  0   296     -3.23313    0.19914
  0   297     -3.12023    0.13968

  1   294     -3.48957    0.24518
  1   295     -3.36723    0.23435
  1   296     -3.32225    0.22630
  1   297     -3.20535    0.18697



Forces in eV/Ang:
  0 Cu    0.00067    0.00683    0.04480
  1 Cu    0.00574   -0.00576    0.05009
  2 Cu   -0.00774   -0.00271    0.04344
  3 Cu   -0.00339   -0.00438    0.05204
  4 Cu    0.01268   -0.00937   -0.00266
  5 Cu    0.00571    0.02863   -0.01627
  6 Cu    0.00887    0.00155   -0.02042
  7 Cu    0.00683    0.02350   -0.00204
  8 Cu    0.00685    0.00535    0.00997
  9 Cu   -0.00315    0.00547   -0.01184
 10 Cu   -0.00111    0.00404   -0.00430
 11 Cu   -0.00073    0.00318   -0.02047
 12 Cu    0.00030    0.01516   -0.01487
 13 Cu   -0.03463    0.05304    0.05038
 14 Cu   -0.00100    0.02155    0.04295
 15 Cu    0.02275    0.04167    0.04253
 16 Cu   -0.00436    0.00610    0.04582
 17 Cu    0.00133    0.01102    0.03847
 18 Cu   -0.00007    0.00370    0.04933
 19 Cu    0.00923    0.00013    0.04073
 20 Cu    0.00579   -0.00430   -0.01707
 21 Cu   -0.00316    0.02351   -0.02504
 22 Cu   -0.00083    0.01612   -0.00280
 23 Cu   -0.00094    0.01144   -0.01132
 24 Cu    0.00119    0.01288   -0.00194
 25 Cu   -0.00127    0.00454    0.00062
 26 Cu   -0.00016    0.00174    0.00114
 27 Cu   -0.00237    0.01538    0.00376
 28 Cu   -0.00823    0.02230   -0.00020
 29 Cu   -0.00459    0.01579   -0.01107
 30 Cu    0.00803   -0.00158    0.04542
 31 Cu   -0.00117   -0.00982    0.02622
 32 Cu    0.00514    0.03585    0.07847
 33 Cu   -0.00166    0.00225   -0.03422
 34 Cu   -0.00833    0.00301    0.01286
 35 Cu   -0.00353   -0.00185   -0.00282
 36 Cu   -0.00636    0.01600   -0.01592
 37 Cu    0.00010    0.00769   -0.00444
 38 Cu    0.00541    0.00776    0.04653
 39 Cu   -0.00971   -0.00065    0.04189
 40 Cu    0.00013    0.00429   -0.02722
 41 Cu    0.01304   -0.02950   -0.00040
 42 Cu    0.02169    0.02476   -0.03861
 43 Cu   -0.00176    0.00535   -0.00145
 44 Cu   -0.00461    0.01461   -0.00305
 45 Cu   -0.00163    0.01542   -0.00514
 46 Cu   -0.00163    0.01339   -0.01261
 47 Cu    0.00478    0.02233    0.00235
 48 H     0.01927   -0.04453    0.01021
 49 H     0.03485    0.00008    0.13783
 50 H    -0.02548    0.00426   -0.02603
 51 H     0.03133    0.02528    0.06390
 52 H     0.01497   -0.42762   -0.38810
 53 H    -0.00268    0.00541   -0.00204
 54 H    -0.01784    0.01467   -0.00490
 55 H    -0.00677   -0.00782   -0.05121
 56 H    -0.00513    0.03382    0.04568
 57 H     0.00988   -0.01746   -0.00209
 58 H     0.01418    0.00176   -0.00746
 59 H    -0.00630    0.00707    0.00388
 60 H     0.00198    0.00278    0.01563
 61 H    -0.00664   -0.01148    0.00519
 62 H     0.00300   -0.00460    0.00819
 63 H    -0.00550   -0.00595    0.03172
 64 H    -0.00843    0.01858   -0.00551
 65 O    -0.09300    0.04350   -0.16212
 66 O    -0.00321    0.04870    0.04912
 67 O    -0.00486   -0.00920   -0.00382
 68 O     0.05591   -0.01537    0.10134
 69 O    -0.01796    0.01882    0.00685
 70 O     0.00692   -0.00439   -0.01251
 71 O    -0.04334    0.00515    0.03337
 72 O     0.00989   -0.02095    0.01362

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       O  H       |  
 |    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     1.190124    1.505498   14.213524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457059    3.715433   14.192807    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742340    1.499856   14.211851    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029833    3.716489   14.199751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335328    4.476911   16.291492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016975    2.274665   16.383331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747335    4.474936   16.329489    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486028    2.281006   16.384066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742296    5.928570   14.217056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028255    8.169894   14.190356    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309377    5.941780   14.200409    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595473    8.175434   14.190664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606104    6.708645   16.286577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313358    8.934597   16.292335    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037828    6.705899   16.285216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295617    1.502675   14.216011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596856    3.716057   14.192815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164550    4.478762   16.273388    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604919    2.244455   16.284943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174927    5.943898   14.192746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458088    8.169842   14.184860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746191    8.918352   16.272640    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454757    6.705912   16.282575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183199    8.934671   16.273338    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302036    1.233871   20.062994    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126375    2.090698   19.076172    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840224    2.121690   20.884108    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891082    4.244117   19.758866    ( 0.0000,  0.0000,  0.0000)
  52 H      3.751845    3.508256   17.641851    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661855    3.565652   20.080645    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875315    4.706762   19.031231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493612    1.308330   20.780381    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226642    3.404948   20.082281    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436359    5.896925   20.816958    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716069    6.617556   20.958006    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808452    8.682198   20.046985    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013521    8.769131   19.031933    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605105    7.846480   20.438508    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972976    8.478354   18.976844    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686838    5.592339   20.337808    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590628    7.165597   20.567901    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482774    2.112045   19.999699    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871169    4.204148   19.539993    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102440    8.686610   19.935336    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858158    2.205073   21.030904    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014780    6.767516   21.068541    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827244    8.700667   19.999551    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126613    4.462620   19.956269    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119195    6.358348   20.822677    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:39  -5.86   +inf  -266.055007    2             
iter:   2  17:16:42  -6.51  -4.17  -266.054912    2             
iter:   3  17:17:45  -7.30  -4.19  -266.054858    2             
iter:   4  17:18:48  -6.32  -4.49  -266.054862    2             
iter:   5  17:19:51  -7.10  -4.67  -266.054840    2             
iter:   6  17:20:55  -7.38  -4.93  -266.054835    2             
iter:   7  17:21:58  -7.63  -4.93  -266.054819    2             

Converged after 7 iterations.

Dipole moment: (31.033090, 25.576377, -0.937168) |e|*Ang

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

Kinetic:       -613.062333
Potential:     +459.937966
External:        +0.000000
XC:            -123.559026
Entropy (-ST):   -0.547658
Local:          +10.902403
--------------------------
Free energy:   -266.328648
Extrapolated:  -266.054819

Fermi level: -3.09627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36968    0.23475
  0   295     -3.27103    0.21291
  0   296     -3.23271    0.19912
  0   297     -3.11988    0.13969

  1   294     -3.48929    0.24518
  1   295     -3.36688    0.23435
  1   296     -3.32191    0.22630
  1   297     -3.20503    0.18699



Forces in eV/Ang:
  0 Cu    0.00065    0.00676    0.04483
  1 Cu    0.00583   -0.00597    0.05019
  2 Cu   -0.00782   -0.00290    0.04400
  3 Cu   -0.00351   -0.00452    0.05214
  4 Cu    0.01246   -0.00970   -0.00298
  5 Cu    0.00507    0.02870   -0.01695
  6 Cu    0.00973    0.00074   -0.02064
  7 Cu    0.00755    0.02346   -0.00264
  8 Cu    0.00543    0.00591    0.01044
  9 Cu   -0.00310    0.00631   -0.01082
 10 Cu   -0.00095    0.00445   -0.00465
 11 Cu   -0.00064    0.00410   -0.01888
 12 Cu    0.00092    0.01559   -0.01609
 13 Cu   -0.03132    0.05211    0.04817
 14 Cu   -0.00127    0.02553    0.04115
 15 Cu    0.01951    0.04122    0.04107
 16 Cu   -0.00406    0.00626    0.04564
 17 Cu    0.00141    0.01112    0.03863
 18 Cu   -0.00018    0.00375    0.04891
 19 Cu    0.00941    0.00032    0.04060
 20 Cu    0.00619   -0.00388   -0.01760
 21 Cu   -0.00286    0.02377   -0.02542
 22 Cu   -0.00073    0.01615   -0.00318
 23 Cu   -0.00081    0.00994   -0.00861
 24 Cu    0.00182    0.01241   -0.00158
 25 Cu   -0.00174    0.00424    0.00138
 26 Cu   -0.00034    0.00257    0.00167
 27 Cu   -0.00264    0.01574    0.00359
 28 Cu   -0.00705    0.02243   -0.00073
 29 Cu   -0.00511    0.01460   -0.01120
 30 Cu    0.00813   -0.00172    0.04607
 31 Cu   -0.00114   -0.00996    0.02676
 32 Cu    0.00504    0.03600    0.07867
 33 Cu   -0.00235    0.00169   -0.03431
 34 Cu   -0.00712    0.00366    0.01372
 35 Cu   -0.00362   -0.00274   -0.00201
 36 Cu   -0.00692    0.01609   -0.01654
 37 Cu   -0.00010    0.00766   -0.00658
 38 Cu    0.00523    0.00795    0.04634
 39 Cu   -0.00996   -0.00051    0.04171
 40 Cu   -0.00032    0.00462   -0.02784
 41 Cu    0.01304   -0.02911   -0.00108
 42 Cu    0.02125    0.02480   -0.03895
 43 Cu   -0.00137    0.00504   -0.00090
 44 Cu   -0.00510    0.01401   -0.00279
 45 Cu   -0.00142    0.01361   -0.00598
 46 Cu   -0.00073    0.01226   -0.01280
 47 Cu    0.00329    0.02231    0.00190
 48 H     0.00457   -0.02159    0.00724
 49 H     0.00523   -0.00270    0.05889
 50 H    -0.01046    0.00244   -0.02722
 51 H     0.02654    0.02479    0.06426
 52 H     0.01515   -0.42732   -0.38930
 53 H    -0.00550    0.00247   -0.00173
 54 H    -0.01587    0.01275    0.00196
 55 H    -0.00150    0.00377   -0.04631
 56 H    -0.00729    0.03873    0.04243
 57 H     0.00511   -0.00794    0.00073
 58 H     0.00788    0.00112   -0.00788
 59 H    -0.00224    0.00695    0.00361
 60 H     0.00345    0.00301    0.00587
 61 H    -0.00798   -0.01276    0.00616
 62 H     0.00218   -0.00563    0.00320
 63 H    -0.00678   -0.00827    0.02999
 64 H    -0.00330    0.01042   -0.00287
 65 O    -0.03282    0.01366   -0.05897
 66 O     0.00556    0.04290    0.05495
 67 O    -0.00434   -0.00407    0.00229
 68 O     0.02975   -0.02985    0.09931
 69 O    -0.00271    0.00813    0.00300
 70 O    -0.00050   -0.00496    0.00001
 71 O    -0.04208    0.01172    0.02405
 72 O     0.00530   -0.00782    0.01057

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       O  H       |  
 |    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     1.190073    1.505459   14.213515    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456930    3.715437   14.192560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742326    1.499843   14.211781    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029879    3.716453   14.199387    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335226    4.476949   16.291440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016661    2.275048   16.383564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747300    4.474762   16.329327    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486041    2.281154   16.383956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742260    5.928787   14.216726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028257    8.169976   14.190359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309337    5.941794   14.200440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595458    8.175413   14.190682    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606029    6.708673   16.286629    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313270    8.934740   16.292349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037741    6.706024   16.285156    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295584    1.502630   14.216070    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596781    3.716027   14.192810    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164505    4.478795   16.273297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604860    2.244461   16.284942    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174879    5.943920   14.192738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458026    8.169944   14.184855    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746151    8.918449   16.272654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454695    6.705966   16.282489    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183163    8.934753   16.273384    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302135    1.233506   20.063068    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126593    2.090694   19.077179    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839997    2.121793   20.883410    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891460    4.244048   19.759506    ( 0.0000,  0.0000,  0.0000)
  52 H      3.752947    3.506946   17.641197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661845    3.565676   20.080576    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875402    4.706830   19.031171    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493453    1.308267   20.779414    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226848    3.404426   20.083076    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436428    5.896747   20.816878    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716246    6.617568   20.957950    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808372    8.682295   20.047012    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013582    8.769229   19.032117    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605100    7.846405   20.438517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973019    8.478337   18.976882    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686849    5.592392   20.338048    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590569    7.165826   20.567777    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482075    2.112270   19.998677    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871235    4.203507   19.540146    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102420    8.686525   19.935294    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858502    2.204830   21.031479    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014688    6.767590   21.068661    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827283    8.700710   19.999506    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126360    4.462628   19.956508    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119110    6.358306   20.822901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:01  -5.48   +inf  -266.056411    2             
iter:   2  17:26:04  -6.41  -4.04  -266.056166    2             
iter:   3  17:27:07  -6.82  -4.14  -266.056079    2             
iter:   4  17:28:10  -6.08  -4.32  -266.055986    2             
iter:   5  17:29:14  -6.99  -4.52  -266.055970    2             
iter:   6  17:30:17  -6.90  -4.69  -266.055955    2             
iter:   7  17:31:20  -7.34  -4.85  -266.055962    2             
iter:   8  17:32:24  -7.93  -5.03  -266.055970    2             

Converged after 8 iterations.

Dipole moment: (31.041087, 25.563876, -0.938271) |e|*Ang

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

Kinetic:       -613.129090
Potential:     +460.007677
External:        +0.000000
XC:            -123.562622
Entropy (-ST):   -0.547601
Local:          +10.901865
--------------------------
Free energy:   -266.329771
Extrapolated:  -266.055970

Fermi level: -3.09672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37014    0.23475
  0   295     -3.27145    0.21290
  0   296     -3.23311    0.19910
  0   297     -3.12036    0.13970

  1   294     -3.48983    0.24519
  1   295     -3.36729    0.23434
  1   296     -3.32243    0.22631
  1   297     -3.20559    0.18703



Forces in eV/Ang:
  0 Cu    0.00061    0.00708    0.04621
  1 Cu    0.00592   -0.00571    0.05129
  2 Cu   -0.00779   -0.00242    0.04465
  3 Cu   -0.00352   -0.00437    0.05334
  4 Cu    0.01244   -0.00951   -0.00305
  5 Cu    0.00547    0.02868   -0.01598
  6 Cu    0.00953    0.00123   -0.02068
  7 Cu    0.00705    0.02355   -0.00169
  8 Cu    0.00712    0.00591    0.01067
  9 Cu   -0.00193    0.00577   -0.00924
 10 Cu   -0.00097    0.00477   -0.00288
 11 Cu   -0.00152    0.00371   -0.01677
 12 Cu    0.00121    0.01469   -0.01432
 13 Cu   -0.03170    0.04989    0.05057
 14 Cu   -0.00130    0.02590    0.04319
 15 Cu    0.02002    0.03899    0.04350
 16 Cu   -0.00431    0.00577    0.04736
 17 Cu    0.00135    0.01101    0.04010
 18 Cu   -0.00004    0.00350    0.05069
 19 Cu    0.00930    0.00005    0.04218
 20 Cu    0.00607   -0.00452   -0.01602
 21 Cu   -0.00262    0.02377   -0.02541
 22 Cu   -0.00091    0.01613   -0.00171
 23 Cu   -0.00078    0.00866   -0.00762
 24 Cu    0.00135    0.01288   -0.00143
 25 Cu   -0.00062    0.00440    0.00072
 26 Cu   -0.00024    0.00137    0.00176
 27 Cu   -0.00258    0.01567    0.00400
 28 Cu   -0.00836    0.02312    0.00106
 29 Cu   -0.00407    0.01477   -0.01039
 30 Cu    0.00815   -0.00123    0.04661
 31 Cu   -0.00122   -0.00978    0.02749
 32 Cu    0.00508    0.03584    0.07905
 33 Cu   -0.00224    0.00220   -0.03425
 34 Cu   -0.00889    0.00402    0.01407
 35 Cu   -0.00368   -0.00138   -0.00217
 36 Cu   -0.00729    0.01522   -0.01462
 37 Cu   -0.00023    0.00836   -0.00383
 38 Cu    0.00533    0.00748    0.04805
 39 Cu   -0.00978   -0.00064    0.04334
 40 Cu   -0.00014    0.00417   -0.02624
 41 Cu    0.01294   -0.02896   -0.00038
 42 Cu    0.02111    0.02483   -0.03885
 43 Cu   -0.00248    0.00541   -0.00143
 44 Cu   -0.00475    0.01441   -0.00261
 45 Cu   -0.00138    0.01670   -0.00429
 46 Cu   -0.00156    0.01269   -0.01206
 47 Cu    0.00446    0.02284    0.00346
 48 H    -0.01291    0.00416    0.00215
 49 H    -0.02859   -0.00535   -0.02939
 50 H     0.00651    0.00061   -0.02951
 51 H     0.02207    0.02371    0.06472
 52 H     0.01575   -0.42869   -0.39064
 53 H    -0.00940   -0.00146   -0.00155
 54 H    -0.01353    0.00995    0.01053
 55 H     0.00494    0.01653   -0.04140
 56 H    -0.01009    0.04484    0.03833
 57 H    -0.00023    0.00226    0.00389
 58 H     0.00078    0.00058   -0.00807
 59 H     0.00181    0.00704    0.00312
 60 H     0.00491    0.00363   -0.00375
 61 H    -0.00946   -0.01386    0.00718
 62 H     0.00140   -0.00628   -0.00108
 63 H    -0.00853   -0.01197    0.02790
 64 H     0.00265    0.00078    0.00029
 65 O     0.01967   -0.01156    0.03308
 66 O     0.01273    0.03927    0.05668
 67 O    -0.00368    0.00065    0.00651
 68 O     0.00606   -0.04075    0.09217
 69 O     0.00987   -0.00111   -0.00074
 70 O    -0.00551   -0.00437    0.00904
 71 O    -0.04093    0.01883    0.01487
 72 O     0.00064    0.00378    0.00790

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       O  H       |  
 |    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     1.190005    1.505406   14.213506    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456758    3.715445   14.192228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742307    1.499827   14.211690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029937    3.716406   14.198896    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335086    4.477001   16.291369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016227    2.275570   16.383892    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747253    4.474517   16.329138    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486055    2.281348   16.383809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742211    5.929079   14.216281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028260    8.170089   14.190364    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309287    5.941815   14.200481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595437    8.175380   14.190709    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605925    6.708714   16.286704    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313147    8.934939   16.292374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037622    6.706194   16.285074    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295535    1.502570   14.216154    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596677    3.715991   14.192804    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164437    4.478838   16.273175    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604778    2.244472   16.284939    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174809    5.943951   14.192727    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457940    8.170087   14.184850    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746095    8.918593   16.272679    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454608    6.706039   16.282372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183113    8.934868   16.273452    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302148    1.233178   20.063143    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126668    2.090673   19.077957    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839793    2.121931   20.882414    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891948    4.243930   19.760375    ( 0.0000,  0.0000,  0.0000)
  52 H      3.754486    3.505146   17.640333    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661812    3.565685   20.080482    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875541    4.706910   19.031137    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493268    1.308280   20.778094    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227115    3.403718   20.084132    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436484    5.896575   20.816791    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716440    6.617579   20.957871    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808297    8.682433   20.047045    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013680    8.769368   19.032285    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605086    7.846299   20.438534    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973073    8.478310   18.976895    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686862    5.592456   20.338362    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590517    7.166090   20.567621    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481484    2.112398   19.997928    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871374    4.202575   19.540365    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102397    8.686447   19.935281    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858801    2.204419   21.032234    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014661    6.767617   21.068798    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827288    8.700775   19.999534    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126026    4.462686   19.956787    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118951    6.358304   20.823192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:05  -5.35   +inf  -266.058469    2             
iter:   2  17:36:08  -5.42  -3.67  -266.058154    2             
iter:   3  17:37:11  -6.27  -3.77  -266.057326    2             
iter:   4  17:38:14  -5.94  -4.38  -266.057347    2             
iter:   5  17:39:17  -6.99  -4.59  -266.057298    2             
iter:   6  17:40:21  -6.87  -4.64  -266.057281    2             
iter:   7  17:41:24  -7.61  -4.89  -266.057273    2             

Converged after 7 iterations.

Dipole moment: (31.047221, 25.545546, -0.938524) |e|*Ang

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

Kinetic:       -612.992420
Potential:     +459.892210
External:        +0.000000
XC:            -123.583447
Entropy (-ST):   -0.547591
Local:          +10.900179
--------------------------
Free energy:   -266.331069
Extrapolated:  -266.057273

Fermi level: -3.09714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37058    0.23476
  0   295     -3.27198    0.21294
  0   296     -3.23343    0.19906
  0   297     -3.12076    0.13970

  1   294     -3.49035    0.24519
  1   295     -3.36772    0.23434
  1   296     -3.32290    0.22633
  1   297     -3.20602    0.18704



Forces in eV/Ang:
  0 Cu    0.00059    0.00640    0.04542
  1 Cu    0.00573   -0.00585    0.05043
  2 Cu   -0.00767   -0.00343    0.04463
  3 Cu   -0.00336   -0.00441    0.05244
  4 Cu    0.01211   -0.00985   -0.00422
  5 Cu    0.00501    0.02830   -0.01717
  6 Cu    0.01029    0.00028   -0.02158
  7 Cu    0.00766    0.02301   -0.00268
  8 Cu    0.00589    0.00648    0.01059
  9 Cu   -0.00101    0.00746   -0.00770
 10 Cu   -0.00084    0.00480   -0.00420
 11 Cu   -0.00246    0.00554   -0.01465
 12 Cu    0.00161    0.01688   -0.01720
 13 Cu   -0.02837    0.04844    0.04637
 14 Cu   -0.00239    0.03320    0.04083
 15 Cu    0.01614    0.03837    0.04035
 16 Cu   -0.00405    0.00675    0.04601
 17 Cu    0.00143    0.01089    0.03943
 18 Cu   -0.00018    0.00425    0.04903
 19 Cu    0.00943    0.00015    0.04108
 20 Cu    0.00625   -0.00419   -0.01727
 21 Cu   -0.00244    0.02481   -0.02689
 22 Cu   -0.00081    0.01681   -0.00297
 23 Cu   -0.00081    0.00639   -0.00301
 24 Cu    0.00136    0.01186   -0.00166
 25 Cu   -0.00196    0.00455    0.00078
 26 Cu   -0.00051    0.00249    0.00147
 27 Cu   -0.00237    0.01612    0.00313
 28 Cu   -0.00742    0.02167   -0.00148
 29 Cu   -0.00629    0.01300   -0.01138
 30 Cu    0.00804   -0.00219    0.04671
 31 Cu   -0.00119   -0.00976    0.02716
 32 Cu    0.00484    0.03539    0.07917
 33 Cu   -0.00281    0.00170   -0.03492
 34 Cu   -0.00786    0.00458    0.01396
 35 Cu   -0.00343   -0.00226   -0.00214
 36 Cu   -0.00691    0.01678   -0.01665
 37 Cu    0.00031    0.00830   -0.00817
 38 Cu    0.00522    0.00849    0.04667
 39 Cu   -0.00998   -0.00060    0.04214
 40 Cu   -0.00044    0.00436   -0.02766
 41 Cu    0.01298   -0.02844   -0.00180
 42 Cu    0.02074    0.02553   -0.04018
 43 Cu   -0.00097    0.00537   -0.00126
 44 Cu   -0.00451    0.01310   -0.00278
 45 Cu   -0.00151    0.01237   -0.00698
 46 Cu    0.00083    0.01075   -0.01260
 47 Cu    0.00353    0.02152    0.00138
 48 H    -0.02560    0.02275   -0.00110
 49 H    -0.05402   -0.00789   -0.09785
 50 H     0.01858   -0.00147   -0.02990
 51 H     0.01811    0.02250    0.06497
 52 H     0.01635   -0.42844   -0.39297
 53 H    -0.01234   -0.00400   -0.00094
 54 H    -0.01121    0.00788    0.01809
 55 H     0.01002    0.02583   -0.03610
 56 H    -0.01333    0.05115    0.03457
 57 H    -0.00421    0.01020    0.00639
 58 H    -0.00482    0.00025   -0.00788
 59 H     0.00410    0.00677    0.00301
 60 H     0.00528    0.00324   -0.00912
 61 H    -0.01048   -0.01491    0.00820
 62 H     0.00098   -0.00680   -0.00317
 63 H    -0.01045   -0.01554    0.02561
 64 H     0.00810   -0.00859    0.00341
 65 O     0.06564   -0.03431    0.11187
 66 O     0.01993    0.03829    0.06325
 67 O    -0.00347    0.00412    0.00968
 68 O    -0.01392   -0.05037    0.08638
 69 O     0.02095   -0.00857   -0.00424
 70 O    -0.00920   -0.00477    0.01490
 71 O    -0.03857    0.02504    0.00622
 72 O    -0.00315    0.01671    0.00468

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       O  H       |  
 |    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     1.190001    1.505404   14.213505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456751    3.715447   14.192213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742306    1.499827   14.211685    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029939    3.716405   14.198873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335078    4.477005   16.291363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016207    2.275596   16.383907    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747249    4.474508   16.329136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486053    2.281356   16.383800    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742209    5.929091   14.216263    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028260    8.170095   14.190364    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309283    5.941816   14.200484    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595436    8.175378   14.190710    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605920    6.708716   16.286708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313140    8.934949   16.292375    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037614    6.706202   16.285069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295532    1.502568   14.216158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596671    3.715988   14.192804    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164434    4.478842   16.273167    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604774    2.244473   16.284936    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174806    5.943953   14.192727    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457935    8.170094   14.184849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746092    8.918599   16.272679    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454605    6.706041   16.282365    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183110    8.934874   16.273455    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302126    1.233191   20.063142    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126632    2.090669   19.077889    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839800    2.121938   20.882355    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891967    4.243918   19.760417    ( 0.0000,  0.0000,  0.0000)
  52 H      3.754571    3.505051   17.640294    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661807    3.565681   20.080478    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875552    4.706911   19.031145    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493264    1.308299   20.778027    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227125    3.403684   20.084178    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436480    5.896579   20.816790    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716441    6.617579   20.957867    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808299    8.682441   20.047047    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013687    8.769376   19.032281    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605084    7.846293   20.438535    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973076    8.478308   18.976889    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686862    5.592457   20.338374    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590520    7.166093   20.567616    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481521    2.112371   19.998008    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871391    4.202519   19.540379    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102396    8.686450   19.935287    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858785    2.204384   21.032266    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014677    6.767605   21.068800    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827281    8.700780   19.999550    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126012    4.462697   19.956791    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118935    6.358315   20.823203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:26  -6.04   +inf  -266.057522    2             
iter:   2  17:45:29  -7.15  -4.48  -266.057420    2             
iter:   3  17:46:33  -6.87  -4.71  -266.057382    2             
iter:   4  17:47:36  -7.37  -4.86  -266.057369    2             
iter:   5  17:48:39  -7.80  -5.23  -266.057369    2             

Converged after 5 iterations.

Dipole moment: (31.046127, 25.545671, -0.938479) |e|*Ang

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

Kinetic:       -613.020085
Potential:     +459.916350
External:        +0.000000
XC:            -123.578899
Entropy (-ST):   -0.547588
Local:          +10.899060
--------------------------
Free energy:   -266.331163
Extrapolated:  -266.057369

Fermi level: -3.09713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37059    0.23476
  0   295     -3.27194    0.21293
  0   296     -3.23343    0.19906
  0   297     -3.12079    0.13972

  1   294     -3.49034    0.24519
  1   295     -3.36771    0.23434
  1   296     -3.32289    0.22632
  1   297     -3.20603    0.18705



Forces in eV/Ang:
  0 Cu    0.00062    0.00710    0.04523
  1 Cu    0.00584   -0.00580    0.05047
  2 Cu   -0.00775   -0.00258    0.04406
  3 Cu   -0.00344   -0.00441    0.05248
  4 Cu    0.01226   -0.00992   -0.00400
  5 Cu    0.00515    0.02908   -0.01666
  6 Cu    0.01000    0.00027   -0.02147
  7 Cu    0.00747    0.02388   -0.00242
  8 Cu    0.00633    0.00661    0.00973
  9 Cu   -0.00121    0.00643   -0.00877
 10 Cu   -0.00134    0.00549   -0.00431
 11 Cu   -0.00265    0.00468   -0.01563
 12 Cu    0.00082    0.01448   -0.01490
 13 Cu   -0.03003    0.05012    0.05212
 14 Cu   -0.00070    0.02888    0.04054
 15 Cu    0.01854    0.03825    0.04215
 16 Cu   -0.00419    0.00588    0.04603
 17 Cu    0.00140    0.01102    0.03892
 18 Cu   -0.00012    0.00346    0.04943
 19 Cu    0.00938    0.00012    0.04099
 20 Cu    0.00590   -0.00397   -0.01664
 21 Cu   -0.00262    0.02381   -0.02643
 22 Cu   -0.00093    0.01579   -0.00228
 23 Cu   -0.00098    0.00703   -0.00519
 24 Cu    0.00112    0.01222   -0.00236
 25 Cu   -0.00144    0.00440    0.00025
 26 Cu   -0.00029    0.00246    0.00142
 27 Cu   -0.00249    0.01643    0.00225
 28 Cu   -0.00745    0.02306    0.00122
 29 Cu   -0.00513    0.01374   -0.01244
 30 Cu    0.00810   -0.00134    0.04604
 31 Cu   -0.00122   -0.00978    0.02683
 32 Cu    0.00488    0.03626    0.07919
 33 Cu   -0.00269    0.00157   -0.03457
 34 Cu   -0.00807    0.00481    0.01279
 35 Cu   -0.00326   -0.00217   -0.00318
 36 Cu   -0.00781    0.01554   -0.01707
 37 Cu   -0.00090    0.00863   -0.00270
 38 Cu    0.00530    0.00761    0.04666
 39 Cu   -0.00991   -0.00064    0.04209
 40 Cu   -0.00009    0.00466   -0.02696
 41 Cu    0.01296   -0.02827   -0.00112
 42 Cu    0.02101    0.02469   -0.03968
 43 Cu   -0.00161    0.00526   -0.00169
 44 Cu   -0.00464    0.01383   -0.00317
 45 Cu   -0.00172    0.01527   -0.00590
 46 Cu   -0.00057    0.01228   -0.01453
 47 Cu    0.00343    0.02224    0.00236
 48 H    -0.02499    0.02193   -0.00112
 49 H    -0.05108   -0.00814   -0.09201
 50 H     0.01801   -0.00170   -0.02859
 51 H     0.01720    0.02225    0.06316
 52 H     0.01611   -0.42832   -0.39258
 53 H    -0.01244   -0.00356   -0.00114
 54 H    -0.01194    0.00760    0.01750
 55 H     0.00993    0.02443   -0.03451
 56 H    -0.01298    0.05114    0.03312
 57 H    -0.00393    0.00968    0.00631
 58 H    -0.00498    0.00021   -0.00786
 59 H     0.00409    0.00690    0.00271
 60 H     0.00492    0.00332   -0.00859
 61 H    -0.01076   -0.01484    0.00816
 62 H     0.00078   -0.00624   -0.00265
 63 H    -0.01045   -0.01600    0.02466
 64 H     0.00783   -0.00848    0.00354
 65 O     0.06566   -0.03424    0.11342
 66 O     0.02284    0.03634    0.06332
 67 O    -0.00331    0.00218    0.00818
 68 O    -0.01342   -0.05088    0.08380
 69 O     0.02145   -0.00977   -0.00405
 70 O    -0.00866   -0.00378    0.01358
 71 O    -0.03928    0.02458    0.00564
 72 O    -0.00258    0.01767    0.00525

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       O  H       |  
 |    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     1.189993    1.505399   14.213504    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456736    3.715450   14.192182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742304    1.499826   14.211674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029941    3.716403   14.198826    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335063    4.477011   16.291354    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016164    2.275649   16.383942    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747244    4.474485   16.329130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486049    2.281374   16.383783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742203    5.929117   14.216223    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028260    8.170107   14.190364    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309277    5.941818   14.200488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595433    8.175375   14.190714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605909    6.708722   16.286716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313128    8.934970   16.292377    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037598    6.706217   16.285058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295527    1.502563   14.216167    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596660    3.715984   14.192803    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164426    4.478848   16.273152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604765    2.244475   16.284934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174799    5.943957   14.192725    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457926    8.170109   14.184849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746086    8.918614   16.272680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454599    6.706047   16.282350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183103    8.934886   16.273462    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302084    1.233217   20.063141    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126564    2.090661   19.077758    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839815    2.121952   20.882238    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892005    4.243895   19.760500    ( 0.0000,  0.0000,  0.0000)
  52 H      3.754739    3.504862   17.640217    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661797    3.565675   20.080469    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875574    4.706914   19.031160    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493256    1.308335   20.777894    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227145    3.403614   20.084270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436473    5.896587   20.816789    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716443    6.617578   20.957858    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808303    8.682456   20.047049    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013701    8.769391   19.032272    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605080    7.846281   20.438539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973080    8.478305   18.976879    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686861    5.592459   20.338397    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590525    7.166100   20.567606    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481594    2.112317   19.998169    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871426    4.202404   19.540407    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102395    8.686454   19.935299    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858753    2.204314   21.032328    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014710    6.767580   21.068803    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827266    8.700789   19.999580    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125984    4.462720   19.956799    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118904    6.358340   20.823226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:51:35  -6.67   +inf  -266.057587    2             
iter:   2  17:52:38  -7.87  -4.87  -266.057568    2             
iter:   3  17:53:41  -7.77  -4.99  -266.057558    2             

Converged after 3 iterations.

Dipole moment: (31.045698, 25.543080, -0.938465) |e|*Ang

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

Kinetic:       -613.031007
Potential:     +459.925966
External:        +0.000000
XC:            -123.576183
Entropy (-ST):   -0.547589
Local:          +10.897461
--------------------------
Free energy:   -266.331353
Extrapolated:  -266.057558

Fermi level: -3.09727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37072    0.23476
  0   295     -3.27207    0.21292
  0   296     -3.23362    0.19908
  0   297     -3.12094    0.13973

  1   294     -3.49051    0.24520
  1   295     -3.36781    0.23434
  1   296     -3.32304    0.22633
  1   297     -3.20616    0.18704



Forces in eV/Ang:
  0 Cu    0.00058    0.00702    0.04496
  1 Cu    0.00595   -0.00584    0.05010
  2 Cu   -0.00782   -0.00248    0.04356
  3 Cu   -0.00356   -0.00449    0.05212
  4 Cu    0.01231   -0.00987   -0.00502
  5 Cu    0.00526    0.02881   -0.01742
  6 Cu    0.01004    0.00057   -0.02220
  7 Cu    0.00735    0.02367   -0.00286
  8 Cu    0.00700    0.00655    0.00990
  9 Cu   -0.00131    0.00639   -0.00823
 10 Cu   -0.00099    0.00507   -0.00385
 11 Cu   -0.00223    0.00455   -0.01547
 12 Cu    0.00169    0.01627   -0.01699
 13 Cu   -0.03164    0.04938    0.04904
 14 Cu   -0.00170    0.02976    0.04095
 15 Cu    0.01907    0.03818    0.04130
 16 Cu   -0.00418    0.00582    0.04612
 17 Cu    0.00137    0.01104    0.03898
 18 Cu   -0.00007    0.00351    0.04919
 19 Cu    0.00935    0.00015    0.04079
 20 Cu    0.00612   -0.00435   -0.01698
 21 Cu   -0.00224    0.02405   -0.02736
 22 Cu   -0.00101    0.01611   -0.00252
 23 Cu   -0.00086    0.00670   -0.00458
 24 Cu    0.00132    0.01257   -0.00214
 25 Cu   -0.00059    0.00450    0.00019
 26 Cu   -0.00050    0.00164    0.00113
 27 Cu   -0.00223    0.01558    0.00187
 28 Cu   -0.00840    0.02167   -0.00163
 29 Cu   -0.00480    0.01382   -0.01269
 30 Cu    0.00820   -0.00127    0.04554
 31 Cu   -0.00121   -0.00988    0.02641
 32 Cu    0.00488    0.03590    0.07844
 33 Cu   -0.00279    0.00186   -0.03561
 34 Cu   -0.00902    0.00468    0.01284
 35 Cu   -0.00343   -0.00124   -0.00314
 36 Cu   -0.00753    0.01664   -0.01746
 37 Cu    0.00030    0.00903   -0.00725
 38 Cu    0.00524    0.00753    0.04676
 39 Cu   -0.00985   -0.00053    0.04191
 40 Cu   -0.00030    0.00434   -0.02740
 41 Cu    0.01295   -0.02824   -0.00185
 42 Cu    0.02071    0.02496   -0.04072
 43 Cu   -0.00245    0.00536   -0.00169
 44 Cu   -0.00456    0.01395   -0.00319
 45 Cu   -0.00177    0.01495   -0.00721
 46 Cu   -0.00094    0.01171   -0.01379
 47 Cu    0.00456    0.02150    0.00088
 48 H    -0.02187    0.01737    0.00051
 49 H    -0.04639   -0.00824   -0.08014
 50 H     0.01504   -0.00174   -0.02821
 51 H     0.01850    0.02213    0.06349
 52 H     0.01620   -0.42878   -0.39317
 53 H    -0.01157   -0.00246   -0.00077
 54 H    -0.01181    0.00816    0.01683
 55 H     0.00886    0.02274   -0.03531
 56 H    -0.01341    0.05098    0.03370
 57 H    -0.00305    0.00840    0.00598
 58 H    -0.00381    0.00035   -0.00759
 59 H     0.00329    0.00688    0.00313
 60 H     0.00440    0.00315   -0.00670
 61 H    -0.01052   -0.01500    0.00842
 62 H     0.00110   -0.00628   -0.00162
 63 H    -0.01042   -0.01547    0.02525
 64 H     0.00731   -0.00789    0.00352
 65 O     0.06311   -0.03496    0.10937
 66 O     0.01963    0.03987    0.06523
 67 O    -0.00292    0.00268    0.00867
 68 O    -0.01318   -0.04846    0.08027
 69 O     0.02089   -0.00827   -0.00407
 70 O    -0.00866   -0.00350    0.01382
 71 O    -0.03876    0.02440    0.00627
 72 O    -0.00256    0.01641    0.00567

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       O  H       |  
 |    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     1.189981    1.505393   14.213502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456713    3.715455   14.192135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742300    1.499826   14.211658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029946    3.716400   14.198756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335040    4.477022   16.291338    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016098    2.275730   16.383995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747236    4.474451   16.329123    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486046    2.281399   16.383758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742195    5.929156   14.216164    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028260    8.170125   14.190365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309269    5.941822   14.200493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595429    8.175370   14.190718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605893    6.708730   16.286727    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313108    8.935001   16.292381    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037576    6.706239   16.285040    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295519    1.502555   14.216180    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596644    3.715978   14.192801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164415    4.478857   16.273128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604752    2.244479   16.284929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174788    5.943963   14.192723    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457912    8.170131   14.184848    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746077    8.918636   16.272681    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454588    6.706055   16.282328    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183094    8.934903   16.273471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302023    1.233253   20.063140    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126467    2.090648   19.077573    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839834    2.121973   20.882062    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892063    4.243859   19.760624    ( 0.0000,  0.0000,  0.0000)
  52 H      3.754994    3.504578   17.640102    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661782    3.565665   20.080456    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875606    4.706919   19.031182    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493244    1.308389   20.777694    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227175    3.403509   20.084407    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436462    5.896597   20.816787    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716447    6.617576   20.957846    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808309    8.682481   20.047054    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013721    8.769413   19.032262    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605074    7.846262   20.438544    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973088    8.478300   18.976866    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686861    5.592461   20.338432    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590532    7.166110   20.567590    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481702    2.112235   19.998409    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871478    4.202233   19.540451    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102394    8.686460   19.935316    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858706    2.204211   21.032418    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014760    6.767543   21.068809    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827244    8.700804   19.999624    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125941    4.462755   19.956811    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118857    6.358377   20.823261    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:29  -5.78   +inf  -266.058510    2             
iter:   2  17:59:32  -5.73  -3.87  -266.058221    2             
iter:   3  18:00:35  -6.62  -3.94  -266.057854    2             
iter:   4  18:01:39  -6.68  -4.92  -266.057826    2             
iter:   5  18:02:42  -7.97  -5.15  -266.057825    2             

Converged after 5 iterations.

Dipole moment: (31.043254, 25.541084, -0.938910) |e|*Ang

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

Kinetic:       -613.043034
Potential:     +459.934011
External:        +0.000000
XC:            -123.572220
Entropy (-ST):   -0.547583
Local:          +10.897210
--------------------------
Free energy:   -266.331617
Extrapolated:  -266.057825

Fermi level: -3.09755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37102    0.23476
  0   295     -3.27235    0.21292
  0   296     -3.23387    0.19907
  0   297     -3.12122    0.13972

  1   294     -3.49080    0.24520
  1   295     -3.36811    0.23434
  1   296     -3.32333    0.22633
  1   297     -3.20646    0.18705



Forces in eV/Ang:
  0 Cu    0.00059    0.00717    0.04504
  1 Cu    0.00595   -0.00584    0.05021
  2 Cu   -0.00782   -0.00242    0.04365
  3 Cu   -0.00352   -0.00449    0.05225
  4 Cu    0.01225   -0.00986   -0.00469
  5 Cu    0.00519    0.02895   -0.01705
  6 Cu    0.01005    0.00044   -0.02209
  7 Cu    0.00739    0.02379   -0.00272
  8 Cu    0.00697    0.00657    0.00949
  9 Cu   -0.00099    0.00647   -0.00841
 10 Cu   -0.00127    0.00532   -0.00409
 11 Cu   -0.00265    0.00478   -0.01517
 12 Cu    0.00141    0.01469   -0.01497
 13 Cu   -0.03004    0.04932    0.05211
 14 Cu   -0.00093    0.02930    0.04109
 15 Cu    0.01869    0.03776    0.04267
 16 Cu   -0.00422    0.00568    0.04610
 17 Cu    0.00138    0.01110    0.03894
 18 Cu   -0.00006    0.00338    0.04937
 19 Cu    0.00936    0.00016    0.04090
 20 Cu    0.00597   -0.00423   -0.01661
 21 Cu   -0.00240    0.02399   -0.02701
 22 Cu   -0.00100    0.01591   -0.00220
 23 Cu   -0.00091    0.00651   -0.00470
 24 Cu    0.00111    0.01214   -0.00253
 25 Cu   -0.00083    0.00455   -0.00008
 26 Cu   -0.00029    0.00169    0.00114
 27 Cu   -0.00244    0.01614    0.00189
 28 Cu   -0.00785    0.02282    0.00091
 29 Cu   -0.00455    0.01369   -0.01259
 30 Cu    0.00819   -0.00118    0.04561
 31 Cu   -0.00125   -0.00988    0.02646
 32 Cu    0.00489    0.03608    0.07873
 33 Cu   -0.00278    0.00174   -0.03523
 34 Cu   -0.00874    0.00485    0.01253
 35 Cu   -0.00329   -0.00129   -0.00351
 36 Cu   -0.00809    0.01562   -0.01675
 37 Cu   -0.00083    0.00897   -0.00262
 38 Cu    0.00528    0.00742    0.04672
 39 Cu   -0.00987   -0.00053    0.04202
 40 Cu   -0.00015    0.00446   -0.02694
 41 Cu    0.01294   -0.02823   -0.00140
 42 Cu    0.02083    0.02487   -0.04025
 43 Cu   -0.00215    0.00547   -0.00194
 44 Cu   -0.00458    0.01366   -0.00337
 45 Cu   -0.00162    0.01564   -0.00610
 46 Cu   -0.00098    0.01217   -0.01453
 47 Cu    0.00381    0.02203    0.00221
 48 H    -0.01910    0.01296    0.00104
 49 H    -0.03861   -0.00752   -0.06027
 50 H     0.01192   -0.00170   -0.02763
 51 H     0.01903    0.02169    0.06319
 52 H     0.01652   -0.42894   -0.39336
 53 H    -0.01147   -0.00228   -0.00083
 54 H    -0.01237    0.00836    0.01521
 55 H     0.00783    0.01942   -0.03599
 56 H    -0.01308    0.05017    0.03396
 57 H    -0.00197    0.00599    0.00528
 58 H    -0.00268    0.00050   -0.00739
 59 H     0.00220    0.00693    0.00309
 60 H     0.00390    0.00302   -0.00403
 61 H    -0.01022   -0.01459    0.00808
 62 H     0.00119   -0.00585   -0.00023
 63 H    -0.01031   -0.01555    0.02514
 64 H     0.00632   -0.00642    0.00301
 65 O     0.04914   -0.02668    0.08494
 66 O     0.01954    0.04000    0.06438
 67 O    -0.00316    0.00032    0.00598
 68 O    -0.00652   -0.04563    0.07999
 69 O     0.01676   -0.00637   -0.00366
 70 O    -0.00604   -0.00332    0.00913
 71 O    -0.03882    0.02269    0.00683
 72 O    -0.00117    0.01452    0.00502

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       O  H       |  
 |    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     1.189966    1.505384   14.213499    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456683    3.715461   14.192071    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742295    1.499826   14.211637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029951    3.716396   14.198661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335009    4.477035   16.291319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016009    2.275839   16.384069    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747225    4.474402   16.329114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486041    2.281433   16.383724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742184    5.929208   14.216083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028261    8.170149   14.190365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309258    5.941828   14.200501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595424    8.175362   14.190724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605870    6.708741   16.286741    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313081    8.935044   16.292386    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037547    6.706270   16.285016    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295508    1.502546   14.216197    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596622    3.715971   14.192797    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164398    4.478869   16.273096    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604734    2.244485   16.284925    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174773    5.943970   14.192720    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457893    8.170161   14.184846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746064    8.918668   16.272683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454573    6.706066   16.282297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183082    8.934927   16.273484    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301944    1.233294   20.063141    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126345    2.090631   19.077348    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839855    2.122001   20.881825    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892142    4.243810   19.760790    ( 0.0000,  0.0000,  0.0000)
  52 H      3.755338    3.504194   17.639948    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661763    3.565653   20.080438    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875650    4.706926   19.031210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493225    1.308457   20.777421    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227216    3.403365   20.084592    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436449    5.896607   20.816783    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716454    6.617574   20.957829    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808314    8.682513   20.047060    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013747    8.769444   19.032251    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605066    7.846238   20.438551    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973098    8.478294   18.976849    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686860    5.592465   20.338479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590541    7.166126   20.567569    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481834    2.112132   19.998708    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871547    4.202002   19.540509    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102393    8.686467   19.935336    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858648    2.204076   21.032537    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014823    6.767496   21.068817    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827218    8.700825   19.999679    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125884    4.462799   19.956827    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118794    6.358426   20.823308    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:27  -6.35   +inf  -266.058307    2             
iter:   2  18:07:30  -6.48  -4.22  -266.058231    2             
iter:   3  18:08:33  -7.37  -4.28  -266.058170    2             
iter:   4  18:09:37  -7.05  -4.99  -266.058163    2             
iter:   5  18:10:40  -8.24  -5.13  -266.058166    2             

Converged after 5 iterations.

Dipole moment: (31.041108, 25.537386, -0.939504) |e|*Ang

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

Kinetic:       -613.065637
Potential:     +459.951448
External:        +0.000000
XC:            -123.567316
Entropy (-ST):   -0.547572
Local:          +10.897125
--------------------------
Free energy:   -266.331952
Extrapolated:  -266.058166

Fermi level: -3.09792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37138    0.23476
  0   295     -3.27271    0.21292
  0   296     -3.23424    0.19907
  0   297     -3.12159    0.13972

  1   294     -3.49119    0.24520
  1   295     -3.36846    0.23434
  1   296     -3.32370    0.22633
  1   297     -3.20685    0.18706



Forces in eV/Ang:
  0 Cu    0.00057    0.00720    0.04542
  1 Cu    0.00596   -0.00585    0.05054
  2 Cu   -0.00780   -0.00235    0.04401
  3 Cu   -0.00354   -0.00451    0.05259
  4 Cu    0.01223   -0.00997   -0.00480
  5 Cu    0.00520    0.02894   -0.01705
  6 Cu    0.01013    0.00037   -0.02205
  7 Cu    0.00741    0.02379   -0.00258
  8 Cu    0.00688    0.00672    0.00990
  9 Cu   -0.00097    0.00649   -0.00775
 10 Cu   -0.00107    0.00528   -0.00379
 11 Cu   -0.00258    0.00475   -0.01455
 12 Cu    0.00188    0.01524   -0.01522
 13 Cu   -0.02975    0.04865    0.05131
 14 Cu   -0.00142    0.03063    0.04117
 15 Cu    0.01800    0.03745    0.04248
 16 Cu   -0.00419    0.00565    0.04650
 17 Cu    0.00139    0.01108    0.03941
 18 Cu   -0.00007    0.00336    0.04967
 19 Cu    0.00936    0.00017    0.04126
 20 Cu    0.00607   -0.00426   -0.01644
 21 Cu   -0.00224    0.02403   -0.02710
 22 Cu   -0.00101    0.01597   -0.00206
 23 Cu   -0.00087    0.00609   -0.00381
 24 Cu    0.00120    0.01235   -0.00221
 25 Cu   -0.00068    0.00448    0.00009
 26 Cu   -0.00046    0.00180    0.00135
 27 Cu   -0.00239    0.01594    0.00232
 28 Cu   -0.00798    0.02253    0.00058
 29 Cu   -0.00466    0.01360   -0.01211
 30 Cu    0.00819   -0.00111    0.04597
 31 Cu   -0.00124   -0.00989    0.02684
 32 Cu    0.00485    0.03602    0.07885
 33 Cu   -0.00287    0.00173   -0.03529
 34 Cu   -0.00887    0.00497    0.01293
 35 Cu   -0.00334   -0.00130   -0.00313
 36 Cu   -0.00811    0.01590   -0.01645
 37 Cu   -0.00048    0.00909   -0.00320
 38 Cu    0.00526    0.00739    0.04713
 39 Cu   -0.00988   -0.00051    0.04237
 40 Cu   -0.00026    0.00444   -0.02686
 41 Cu    0.01293   -0.02805   -0.00144
 42 Cu    0.02067    0.02489   -0.04037
 43 Cu   -0.00231    0.00536   -0.00175
 44 Cu   -0.00450    0.01373   -0.00316
 45 Cu   -0.00158    0.01526   -0.00610
 46 Cu   -0.00084    0.01178   -0.01369
 47 Cu    0.00389    0.02192    0.00232
 48 H    -0.01461    0.00613    0.00243
 49 H    -0.02948   -0.00689   -0.03706
 50 H     0.00738   -0.00174   -0.02638
 51 H     0.02018    0.02140    0.06284
 52 H     0.01663   -0.42900   -0.39370
 53 H    -0.01069   -0.00127   -0.00058
 54 H    -0.01273    0.00896    0.01348
 55 H     0.00640    0.01565   -0.03646
 56 H    -0.01315    0.04962    0.03441
 57 H    -0.00057    0.00336    0.00454
 58 H    -0.00100    0.00075   -0.00699
 59 H     0.00084    0.00686    0.00328
 60 H     0.00312    0.00265   -0.00078
 61 H    -0.00975   -0.01439    0.00795
 62 H     0.00146   -0.00563    0.00143
 63 H    -0.01019   -0.01518    0.02538
 64 H     0.00519   -0.00503    0.00265
 65 O     0.03454   -0.01971    0.05915
 66 O     0.01764    0.04232    0.06414
 67 O    -0.00339   -0.00062    0.00430
 68 O    -0.00002   -0.04196    0.07894
 69 O     0.01318   -0.00332   -0.00313
 70 O    -0.00406   -0.00311    0.00534
 71 O    -0.03849    0.02071    0.00842
 72 O     0.00010    0.01235    0.00516

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       O  H       |  
 |    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    1.505372   14.213495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456644    3.715469   14.191991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742289    1.499826   14.211610    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029958    3.716390   14.198541    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334969    4.477052   16.291294    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015895    2.275978   16.384164    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747212    4.474340   16.329107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486034    2.281476   16.383682    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742170    5.929273   14.215981    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028261    8.170181   14.190365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309245    5.941834   14.200510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595417    8.175353   14.190732    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605842    6.708754   16.286759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313047    8.935099   16.292394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037509    6.706309   16.284985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295493    1.502533   14.216219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596594    3.715962   14.192793    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164377    4.478884   16.273056    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604710    2.244493   16.284922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174753    5.943980   14.192716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457869    8.170200   14.184843    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746047    8.918710   16.272687    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454555    6.706081   16.282258    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183066    8.934959   16.273501    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301850    1.233334   20.063144    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126208    2.090611   19.077104    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839873    2.122038   20.881521    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892246    4.243745   19.761000    ( 0.0000,  0.0000,  0.0000)
  52 H      3.755780    3.503703   17.639754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661739    3.565639   20.080415    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875705    4.706935   19.031243    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493198    1.308539   20.777069    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227269    3.403178   20.084827    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436436    5.896614   20.816776    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716467    6.617572   20.957808    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808318    8.682555   20.047068    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013779    8.769481   19.032244    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605057    7.846208   20.438559    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973111    8.478288   18.976832    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686859    5.592470   20.338537    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590550    7.166147   20.567542    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481976    2.112013   19.999046    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871632    4.201708   19.540583    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102391    8.686472   19.935359    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858585    2.203910   21.032685    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014897    6.767440   21.068829    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827190    8.700853   19.999741    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125811    4.462853   19.956850    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118715    6.358486   20.823368    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:38  -6.26   +inf  -266.058614    2             
iter:   2  18:14:41  -7.28  -4.64  -266.058577    2             
iter:   3  18:15:44  -7.92  -4.62  -266.058568    2             

Converged after 3 iterations.

Dipole moment: (31.039430, 25.533167, -0.939691) |e|*Ang

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

Kinetic:       -613.048418
Potential:     +459.934340
External:        +0.000000
XC:            -123.565354
Entropy (-ST):   -0.547584
Local:          +10.894656
--------------------------
Free energy:   -266.332360
Extrapolated:  -266.058568

Fermi level: -3.09801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37148    0.23476
  0   295     -3.27289    0.21295
  0   296     -3.23432    0.19906
  0   297     -3.12172    0.13974

  1   294     -3.49126    0.24520
  1   295     -3.36859    0.23434
  1   296     -3.32378    0.22633
  1   297     -3.20697    0.18707



Forces in eV/Ang:
  0 Cu    0.00064    0.00657    0.04529
  1 Cu    0.00559   -0.00566    0.05053
  2 Cu   -0.00752   -0.00333    0.04459
  3 Cu   -0.00320   -0.00417    0.05250
  4 Cu    0.01205   -0.00981   -0.00381
  5 Cu    0.00500    0.02923   -0.01658
  6 Cu    0.01001   -0.00025   -0.02107
  7 Cu    0.00759    0.02392   -0.00242
  8 Cu    0.00581    0.00735    0.01014
  9 Cu    0.00005    0.00654   -0.00688
 10 Cu   -0.00159    0.00632   -0.00419
 11 Cu   -0.00381    0.00525   -0.01282
 12 Cu   -0.00030    0.01450   -0.01658
 13 Cu   -0.02974    0.04990    0.05018
 14 Cu    0.00008    0.03058    0.04026
 15 Cu    0.01858    0.03722    0.04069
 16 Cu   -0.00413    0.00662    0.04549
 17 Cu    0.00144    0.01077    0.03859
 18 Cu   -0.00021    0.00404    0.04899
 19 Cu    0.00937   -0.00006    0.04060
 20 Cu    0.00560   -0.00373   -0.01713
 21 Cu   -0.00316    0.02402   -0.02667
 22 Cu   -0.00085    0.01570   -0.00274
 23 Cu   -0.00087    0.00470   -0.00213
 24 Cu    0.00063    0.01163   -0.00237
 25 Cu   -0.00276    0.00398    0.00003
 26 Cu   -0.00018    0.00428    0.00158
 27 Cu   -0.00234    0.01697    0.00179
 28 Cu   -0.00679    0.02218   -0.00082
 29 Cu   -0.00628    0.01263   -0.01271
 30 Cu    0.00784   -0.00207    0.04658
 31 Cu   -0.00122   -0.00950    0.02730
 32 Cu    0.00486    0.03620    0.08002
 33 Cu   -0.00260    0.00124   -0.03399
 34 Cu   -0.00715    0.00568    0.01259
 35 Cu   -0.00289   -0.00349   -0.00312
 36 Cu   -0.00754    0.01563   -0.01908
 37 Cu   -0.00042    0.00831   -0.00753
 38 Cu    0.00534    0.00840    0.04603
 39 Cu   -0.00994   -0.00087    0.04172
 40 Cu    0.00017    0.00485   -0.02743
 41 Cu    0.01295   -0.02819   -0.00140
 42 Cu    0.02140    0.02477   -0.03981
 43 Cu    0.00005    0.00487   -0.00177
 44 Cu   -0.00410    0.01330   -0.00306
 45 Cu   -0.00200    0.01407   -0.00708
 46 Cu    0.00111    0.01177   -0.01469
 47 Cu    0.00328    0.02194    0.00057
 48 H    -0.00909   -0.00190    0.00548
 49 H    -0.02015   -0.00700   -0.01360
 50 H     0.00224   -0.00195   -0.02607
 51 H     0.02192    0.02082    0.06332
 52 H     0.01760   -0.42935   -0.39536
 53 H    -0.00945    0.00034    0.00004
 54 H    -0.01275    0.00996    0.01185
 55 H     0.00422    0.01174   -0.03856
 56 H    -0.01345    0.04839    0.03549
 57 H     0.00108    0.00057    0.00375
 58 H     0.00105    0.00090   -0.00659
 59 H    -0.00056    0.00702    0.00380
 60 H     0.00236    0.00253    0.00247
 61 H    -0.00928   -0.01451    0.00812
 62 H     0.00191   -0.00551    0.00293
 63 H    -0.01011   -0.01443    0.02608
 64 H     0.00391   -0.00336    0.00229
 65 O     0.02972   -0.02054    0.05392
 66 O     0.01319    0.04649    0.06753
 67 O    -0.00277   -0.00087    0.00365
 68 O     0.00075   -0.03821    0.06933
 69 O     0.01169   -0.00185   -0.00346
 70 O    -0.00320   -0.00139    0.00438
 71 O    -0.03803    0.02057    0.00853
 72 O    -0.00000    0.01034    0.00513

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       O  H       |  
 |    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     1.189923    1.505359   14.213491    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456598    3.715479   14.191894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742281    1.499827   14.211577    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029964    3.716384   14.198395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334918    4.477071   16.291263    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015755    2.276150   16.384281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747196    4.474263   16.329101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486026    2.281528   16.383628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742153    5.929352   14.215859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028261    8.170219   14.190365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309227    5.941842   14.200521    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595409    8.175343   14.190742    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605807    6.708772   16.286782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313005    8.935167   16.292403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037461    6.706356   16.284947    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295476    1.502519   14.216246    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596560    3.715948   14.192788    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164351    4.478903   16.273004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604681    2.244502   16.284915    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174730    5.943992   14.192711    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457840    8.170247   14.184841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746027    8.918761   16.272690    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454534    6.706098   16.282208    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183046    8.934997   16.273521    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301747    1.233365   20.063155    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126064    2.090587   19.076864    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839882    2.122085   20.881145    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892376    4.243661   19.761258    ( 0.0000,  0.0000,  0.0000)
  52 H      3.756327    3.503097   17.639518    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661714    3.565626   20.080389    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875773    4.706949   19.031280    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493158    1.308630   20.776629    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227333    3.402942   20.085117    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436424    5.896615   20.816766    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716488    6.617570   20.957783    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808319    8.682608   20.047079    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013816    8.769527   19.032246    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605047    7.846172   20.438569    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973130    8.478282   18.976815    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686858    5.592476   20.338608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590559    7.166177   20.567507    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482124    2.111875   19.999421    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871729    4.201350   19.540674    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102388    8.686476   19.935382    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858517    2.203716   21.032855    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014980    6.767377   21.068843    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827160    8.700890   19.999809    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125723    4.462917   19.956879    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118618    6.358556   20.823443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:56  -5.33   +inf  -266.059640    2             
iter:   2  18:23:59  -6.58  -4.38  -266.059269    2             
iter:   3  18:25:02  -6.65  -4.44  -266.059121    2             
iter:   4  18:26:05  -6.21  -4.66  -266.059021    2             
iter:   5  18:27:08  -7.82  -4.92  -266.059020    2             

Converged after 5 iterations.

Dipole moment: (31.035828, 25.526968, -0.940736) |e|*Ang

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

Kinetic:       -613.077397
Potential:     +459.956093
External:        +0.000000
XC:            -123.559756
Entropy (-ST):   -0.547555
Local:          +10.895818
--------------------------
Free energy:   -266.332798
Extrapolated:  -266.059020

Fermi level: -3.09874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37222    0.23476
  0   295     -3.27355    0.21293
  0   296     -3.23503    0.19905
  0   297     -3.12241    0.13973

  1   294     -3.49206    0.24520
  1   295     -3.36929    0.23434
  1   296     -3.32454    0.22633
  1   297     -3.20773    0.18709



Forces in eV/Ang:
  0 Cu    0.00058    0.00709    0.04575
  1 Cu    0.00593   -0.00589    0.05074
  2 Cu   -0.00777   -0.00257    0.04457
  3 Cu   -0.00350   -0.00450    0.05281
  4 Cu    0.01211   -0.01012   -0.00489
  5 Cu    0.00500    0.02892   -0.01703
  6 Cu    0.01039   -0.00006   -0.02203
  7 Cu    0.00766    0.02371   -0.00253
  8 Cu    0.00643    0.00705    0.01018
  9 Cu   -0.00051    0.00695   -0.00643
 10 Cu   -0.00102    0.00541   -0.00389
 11 Cu   -0.00298    0.00532   -0.01285
 12 Cu    0.00228    0.01519   -0.01466
 13 Cu   -0.02750    0.04754    0.05172
 14 Cu   -0.00162    0.03344    0.04091
 15 Cu    0.01624    0.03668    0.04253
 16 Cu   -0.00406    0.00587    0.04654
 17 Cu    0.00141    0.01102    0.03973
 18 Cu   -0.00011    0.00352    0.04966
 19 Cu    0.00946    0.00019    0.04144
 20 Cu    0.00611   -0.00409   -0.01633
 21 Cu   -0.00216    0.02431   -0.02726
 22 Cu   -0.00100    0.01607   -0.00202
 23 Cu   -0.00086    0.00484   -0.00149
 24 Cu    0.00113    0.01195   -0.00206
 25 Cu   -0.00106    0.00447    0.00016
 26 Cu   -0.00055    0.00242    0.00154
 27 Cu   -0.00235    0.01624    0.00265
 28 Cu   -0.00733    0.02255    0.00148
 29 Cu   -0.00516    0.01304   -0.01167
 30 Cu    0.00815   -0.00130    0.04654
 31 Cu   -0.00126   -0.00986    0.02724
 32 Cu    0.00476    0.03591    0.07931
 33 Cu   -0.00308    0.00150   -0.03515
 34 Cu   -0.00843    0.00532    0.01303
 35 Cu   -0.00316   -0.00169   -0.00289
 36 Cu   -0.00843    0.01586   -0.01619
 37 Cu   -0.00066    0.00901   -0.00145
 38 Cu    0.00517    0.00764    0.04712
 39 Cu   -0.00999   -0.00050    0.04253
 40 Cu   -0.00036    0.00457   -0.02680
 41 Cu    0.01294   -0.02776   -0.00146
 42 Cu    0.02052    0.02505   -0.04045
 43 Cu   -0.00177    0.00529   -0.00153
 44 Cu   -0.00430    0.01319   -0.00298
 45 Cu   -0.00148    0.01396   -0.00603
 46 Cu   -0.00007    0.01124   -0.01330
 47 Cu    0.00321    0.02183    0.00295
 48 H    -0.00485   -0.00903    0.00557
 49 H    -0.00870   -0.00556    0.01566
 50 H    -0.00266   -0.00188   -0.02431
 51 H     0.02277    0.02036    0.06248
 52 H     0.01748   -0.42943   -0.39509
 53 H    -0.00923    0.00086   -0.00010
 54 H    -0.01364    0.01028    0.00919
 55 H     0.00317    0.00696   -0.03840
 56 H    -0.01319    0.04801    0.03566
 57 H     0.00260   -0.00282    0.00275
 58 H     0.00267    0.00128   -0.00612
 59 H    -0.00203    0.00684    0.00365
 60 H     0.00155    0.00199    0.00600
 61 H    -0.00871   -0.01381    0.00751
 62 H     0.00198   -0.00505    0.00494
 63 H    -0.00986   -0.01439    0.02601
 64 H     0.00235   -0.00134    0.00160
 65 O     0.00219   -0.00394    0.00312
 66 O     0.01297    0.04860    0.06497
 67 O    -0.00351   -0.00406    0.00003
 68 O     0.01402   -0.03271    0.07319
 69 O     0.00422    0.00305   -0.00226
 70 O     0.00071   -0.00242   -0.00326
 71 O    -0.03769    0.01669    0.01122
 72 O     0.00327    0.00657    0.00452

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       O  H       |  
 |    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     1.189894    1.505344   14.213486    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456545    3.715492   14.191780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742272    1.499829   14.211537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029971    3.716378   14.198225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334858    4.477095   16.291227    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015592    2.276353   16.384423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747177    4.474173   16.329102    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486014    2.281588   16.383566    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742132    5.929443   14.215716    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028261    8.170265   14.190365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309205    5.941852   14.200535    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595399    8.175332   14.190754    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605766    6.708794   16.286810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312956    8.935249   16.292417    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037402    6.706411   16.284901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295456    1.502503   14.216278    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596519    3.715932   14.192783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164320    4.478925   16.272943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604647    2.244513   16.284911    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174704    5.944006   14.192705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457805    8.170304   14.184838    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746002    8.918821   16.272694    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454510    6.706117   16.282150    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183021    8.935044   16.273547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301638    1.233377   20.063172    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125929    2.090562   19.076665    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839876    2.122142   20.880699    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892535    4.243556   19.761559    ( 0.0000,  0.0000,  0.0000)
  52 H      3.756982    3.502377   17.639243    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661686    3.565613   20.080357    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875853    4.706967   19.031317    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493105    1.308728   20.776101    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227409    3.402655   20.085460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436414    5.896605   20.816750    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716518    6.617567   20.957755    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808315    8.682671   20.047092    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013857    8.769581   19.032260    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605038    7.846131   20.438580    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973152    8.478276   18.976801    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686858    5.592483   20.338690    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590564    7.166216   20.567464    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482243    2.111741   19.999768    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871838    4.200929   19.540779    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102385    8.686476   19.935401    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858460    2.203501   21.033050    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015062    6.767314   21.068862    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827134    8.700936   19.999872    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125621    4.462986   19.956918    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118507    6.358635   20.823532    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:13  -6.40   +inf  -266.059565    2             
iter:   2  18:33:16  -6.73  -4.28  -266.059570    2             
iter:   3  18:34:19  -7.53  -4.42  -266.059526    2             

Converged after 3 iterations.

Dipole moment: (31.034515, 25.520287, -0.940818) |e|*Ang

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

Kinetic:       -613.100531
Potential:     +459.974913
External:        +0.000000
XC:            -123.554733
Entropy (-ST):   -0.547568
Local:          +10.894610
--------------------------
Free energy:   -266.333310
Extrapolated:  -266.059526

Fermi level: -3.09911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37265    0.23477
  0   295     -3.27394    0.21293
  0   296     -3.23544    0.19907
  0   297     -3.12287    0.13978

  1   294     -3.49245    0.24520
  1   295     -3.36965    0.23434
  1   296     -3.32494    0.22634
  1   297     -3.20810    0.18709



Forces in eV/Ang:
  0 Cu    0.00054    0.00705    0.04461
  1 Cu    0.00579   -0.00563    0.04989
  2 Cu   -0.00757   -0.00255    0.04308
  3 Cu   -0.00336   -0.00431    0.05186
  4 Cu    0.01213   -0.00965   -0.00555
  5 Cu    0.00545    0.02942   -0.01737
  6 Cu    0.00977    0.00039   -0.02261
  7 Cu    0.00701    0.02430   -0.00311
  8 Cu    0.00794    0.00744    0.00957
  9 Cu    0.00074    0.00577   -0.00597
 10 Cu   -0.00168    0.00648   -0.00283
 11 Cu   -0.00421    0.00477   -0.01153
 12 Cu    0.00010    0.01456   -0.01669
 13 Cu   -0.03258    0.04876    0.05135
 14 Cu    0.00024    0.02914    0.04175
 15 Cu    0.02147    0.03569    0.04186
 16 Cu   -0.00444    0.00576    0.04582
 17 Cu    0.00142    0.01098    0.03831
 18 Cu   -0.00007    0.00351    0.04912
 19 Cu    0.00914   -0.00008    0.04031
 20 Cu    0.00547   -0.00446   -0.01691
 21 Cu   -0.00280    0.02378   -0.02805
 22 Cu   -0.00108    0.01546   -0.00237
 23 Cu   -0.00075    0.00366   -0.00206
 24 Cu    0.00032    0.01192   -0.00281
 25 Cu   -0.00075    0.00415   -0.00092
 26 Cu   -0.00012    0.00233    0.00118
 27 Cu   -0.00218    0.01621   -0.00002
 28 Cu   -0.00850    0.02135   -0.00184
 29 Cu   -0.00427    0.01284   -0.01364
 30 Cu    0.00799   -0.00127    0.04498
 31 Cu   -0.00126   -0.00967    0.02620
 32 Cu    0.00492    0.03626    0.07871
 33 Cu   -0.00256    0.00182   -0.03553
 34 Cu   -0.00920    0.00601    0.01160
 35 Cu   -0.00284   -0.00122   -0.00423
 36 Cu   -0.00808    0.01574   -0.01929
 37 Cu   -0.00023    0.00959   -0.00760
 38 Cu    0.00551    0.00755    0.04626
 39 Cu   -0.00968   -0.00072    0.04146
 40 Cu    0.00035    0.00435   -0.02729
 41 Cu    0.01284   -0.02808   -0.00195
 42 Cu    0.02120    0.02464   -0.04121
 43 Cu   -0.00192    0.00520   -0.00255
 44 Cu   -0.00381    0.01365   -0.00345
 45 Cu   -0.00216    0.01716   -0.00733
 46 Cu   -0.00072    0.01238   -0.01548
 47 Cu    0.00521    0.02130   -0.00055
 48 H     0.00080   -0.01747    0.00852
 49 H    -0.00035   -0.00547    0.03740
 50 H    -0.00751   -0.00217   -0.02400
 51 H     0.02431    0.01951    0.06282
 52 H     0.01855   -0.43086   -0.39707
 53 H    -0.00781    0.00269    0.00066
 54 H    -0.01354    0.01130    0.00756
 55 H     0.00105    0.00306   -0.04047
 56 H    -0.01377    0.04677    0.03652
 57 H     0.00416   -0.00540    0.00209
 58 H     0.00469    0.00152   -0.00549
 59 H    -0.00317    0.00712    0.00411
 60 H     0.00087    0.00216    0.00851
 61 H    -0.00816   -0.01401    0.00780
 62 H     0.00250   -0.00506    0.00621
 63 H    -0.00979   -0.01356    0.02690
 64 H     0.00091    0.00036    0.00134
 65 O    -0.00617   -0.00391   -0.00720
 66 O     0.00700    0.05309    0.06769
 67 O    -0.00296   -0.00321   -0.00007
 68 O     0.01560   -0.02760    0.06129
 69 O     0.00207    0.00564   -0.00235
 70 O     0.00181    0.00028   -0.00446
 71 O    -0.03689    0.01607    0.01261
 72 O     0.00308    0.00373    0.00505

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       O  H       |  
 |    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     1.189859    1.505326   14.213480    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456480    3.715507   14.191640    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742259    1.499832   14.211488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029976    3.716370   14.198014    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334779    4.477124   16.291179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015381    2.276610   16.384604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747155    4.474054   16.329114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486003    2.281661   16.383487    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742106    5.929555   14.215539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028259    8.170323   14.190365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309179    5.941863   14.200551    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595387    8.175317   14.190770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605714    6.708821   16.286843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312893    8.935351   16.292431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037329    6.706479   16.284841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295428    1.502484   14.216317    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596468    3.715913   14.192774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164281    4.478953   16.272863    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604603    2.244528   16.284902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174669    5.944024   14.192696    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457762    8.170376   14.184834    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745970    8.918901   16.272699    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454479    6.706143   16.282074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182992    8.935103   16.273576    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301520    1.233360   20.063203    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125801    2.090532   19.076518    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839845    2.122217   20.880131    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892741    4.243417   19.761936    ( 0.0000,  0.0000,  0.0000)
  52 H      3.757815    3.501462   17.638901    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661655    3.565601   20.080319    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875955    4.706993   19.031357    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493028    1.308837   20.775421    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227504    3.402282   20.085892    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436409    5.896578   20.816727    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716566    6.617565   20.957722    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808304    8.682752   20.047111    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013906    8.769647   19.032294    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605028    7.846081   20.438593    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973184    8.478270   18.976792    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686857    5.592494   20.338791    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590566    7.166272   20.567407    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482331    2.111595   20.000106    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871961    4.200405   19.540910    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102381    8.686472   19.935418    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858410    2.203251   21.033274    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015149    6.767246   21.068887    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827113    8.701000   19.999934    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125494    4.463066   19.956972    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118368    6.358726   20.823646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:31  -5.92   +inf  -266.060597    2             
iter:   2  18:42:34  -6.01  -3.94  -266.060389    2             
iter:   3  18:43:37  -6.77  -4.11  -266.060202    2             
iter:   4  18:44:40  -7.54  -4.57  -266.060175    2             

Converged after 4 iterations.

Dipole moment: (31.031213, 25.511047, -0.943007) |e|*Ang

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

Kinetic:       -613.129683
Potential:     +459.997988
External:        +0.000000
XC:            -123.549842
Entropy (-ST):   -0.547516
Local:          +10.895121
--------------------------
Free energy:   -266.333933
Extrapolated:  -266.060175

Fermi level: -3.10029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37389    0.23478
  0   295     -3.27509    0.21293
  0   296     -3.23645    0.19901
  0   297     -3.12393    0.13971

  1   294     -3.49367    0.24520
  1   295     -3.37089    0.23435
  1   296     -3.32614    0.22635
  1   297     -3.20935    0.18713



Forces in eV/Ang:
  0 Cu    0.00059    0.00720    0.04595
  1 Cu    0.00600   -0.00600    0.05069
  2 Cu   -0.00781   -0.00258    0.04490
  3 Cu   -0.00355   -0.00456    0.05278
  4 Cu    0.01202   -0.01045   -0.00534
  5 Cu    0.00468    0.02897   -0.01729
  6 Cu    0.01077   -0.00075   -0.02218
  7 Cu    0.00812    0.02372   -0.00255
  8 Cu    0.00540    0.00752    0.01152
  9 Cu   -0.00043    0.00764   -0.00384
 10 Cu   -0.00083    0.00522   -0.00360
 11 Cu   -0.00294    0.00608   -0.00989
 12 Cu    0.00413    0.01502   -0.01071
 13 Cu   -0.02333    0.04547    0.05504
 14 Cu   -0.00178    0.03799    0.04288
 15 Cu    0.01268    0.03504    0.04557
 16 Cu   -0.00381    0.00586    0.04631
 17 Cu    0.00143    0.01097    0.03996
 18 Cu   -0.00015    0.00345    0.04932
 19 Cu    0.00965    0.00030    0.04139
 20 Cu    0.00626   -0.00369   -0.01620
 21 Cu   -0.00189    0.02458   -0.02763
 22 Cu   -0.00102    0.01607   -0.00202
 23 Cu   -0.00086    0.00330    0.00258
 24 Cu    0.00123    0.01132   -0.00086
 25 Cu   -0.00102    0.00451    0.00117
 26 Cu   -0.00084    0.00327    0.00304
 27 Cu   -0.00228    0.01648    0.00640
 28 Cu   -0.00586    0.02241    0.00556
 29 Cu   -0.00508    0.01266   -0.00819
 30 Cu    0.00819   -0.00126    0.04688
 31 Cu   -0.00127   -0.00990    0.02736
 32 Cu    0.00454    0.03578    0.07964
 33 Cu   -0.00353    0.00112   -0.03525
 34 Cu   -0.00751    0.00563    0.01401
 35 Cu   -0.00284   -0.00201   -0.00138
 36 Cu   -0.01011    0.01583   -0.01279
 37 Cu   -0.00071    0.00902    0.00361
 38 Cu    0.00497    0.00767    0.04686
 39 Cu   -0.01020   -0.00040    0.04245
 40 Cu   -0.00064    0.00487   -0.02682
 41 Cu    0.01299   -0.02719   -0.00158
 42 Cu    0.02017    0.02522   -0.04072
 43 Cu   -0.00147    0.00508   -0.00012
 44 Cu   -0.00400    0.01227   -0.00175
 45 Cu   -0.00104    0.01184   -0.00299
 46 Cu    0.00037    0.01059   -0.00989
 47 Cu    0.00148    0.02173    0.00685
 48 H     0.00311   -0.02178    0.00847
 49 H     0.00925   -0.00431    0.06139
 50 H    -0.01095   -0.00222   -0.02313
 51 H     0.02505    0.01887    0.06254
 52 H     0.01892   -0.43047   -0.39681
 53 H    -0.00831    0.00252    0.00054
 54 H    -0.01452    0.01169    0.00456
 55 H     0.00045   -0.00075   -0.04075
 56 H    -0.01367    0.04668    0.03686
 57 H     0.00530   -0.00827    0.00115
 58 H     0.00560    0.00183   -0.00515
 59 H    -0.00403    0.00699    0.00393
 60 H     0.00047    0.00159    0.01046
 61 H    -0.00761   -0.01319    0.00700
 62 H     0.00238   -0.00473    0.00733
 63 H    -0.00963   -0.01358    0.02687
 64 H    -0.00073    0.00247    0.00051
 65 O    -0.02845    0.01180   -0.04668
 66 O     0.00623    0.05706    0.06517
 67 O    -0.00292   -0.00712   -0.00381
 68 O     0.02578   -0.02122    0.06038
 69 O    -0.00501    0.00899   -0.00206
 70 O     0.00528   -0.00061   -0.01053
 71 O    -0.03697    0.01333    0.01314
 72 O     0.00588   -0.00068    0.00339

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       O  H       |  
 |    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     1.189815    1.505304   14.213475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456401    3.715529   14.191473    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742244    1.499837   14.211428    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029982    3.716363   14.197761    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334687    4.477160   16.291129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015132    2.276921   16.384833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747125    4.473917   16.329147    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485979    2.281747   16.383396    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742074    5.929687   14.215331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028258    8.170395   14.190368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309146    5.941878   14.200572    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595370    8.175300   14.190792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605650    6.708855   16.286891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312817    8.935479   16.292459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037238    6.706561   16.284773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295396    1.502461   14.216368    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596406    3.715889   14.192766    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164229    4.478987   16.272771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604549    2.244548   16.284904    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174627    5.944046   14.192688    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457709    8.170463   14.184831    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745933    8.918996   16.272711    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454444    6.706171   16.281986    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182953    8.935176   16.273622    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301396    1.233303   20.063250    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125698    2.090501   19.076468    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839780    2.122312   20.879431    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892999    4.243236   19.762391    ( 0.0000,  0.0000,  0.0000)
  52 H      3.758846    3.500335   17.638490    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661622    3.565591   20.080274    ( 0.0000,  0.0000,  0.0000)
  54 H      0.876078    4.707029   19.031395    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492924    1.308954   20.774574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227619    3.401812   20.086418    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436412    5.896528   20.816693    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716634    6.617562   20.957683    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808284    8.682853   20.047135    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013962    8.769727   19.032353    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605020    7.846023   20.438606    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973224    8.478266   18.976789    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686857    5.592507   20.338912    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590560    7.166348   20.567335    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482347    2.111464   20.000369    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872099    4.199772   19.541063    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102377    8.686459   19.935426    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858384    2.202975   21.033528    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015227    6.767181   21.068920    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827103    8.701083   19.999984    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125342    4.463154   19.957042    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118203    6.358824   20.823783    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:49  -5.40   +inf  -266.063066    3             
iter:   2  18:51:52  -5.14  -3.54  -266.062511    2             
iter:   3  18:52:55  -5.99  -3.67  -266.060944    2             
iter:   4  18:53:58  -6.60  -4.35  -266.060938    2             
iter:   5  18:55:01  -7.62  -4.80  -266.060949    2             

Converged after 5 iterations.

Dipole moment: (31.030626, 25.499815, -0.943855) |e|*Ang

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

Kinetic:       -613.166912
Potential:     +460.029113
External:        +0.000000
XC:            -123.546240
Entropy (-ST):   -0.547501
Local:          +10.896840
--------------------------
Free energy:   -266.334700
Extrapolated:  -266.060949

Fermi level: -3.10071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37432    0.23478
  0   295     -3.27555    0.21294
  0   296     -3.23689    0.19901
  0   297     -3.12441    0.13975

  1   294     -3.49412    0.24520
  1   295     -3.37129    0.23434
  1   296     -3.32660    0.22635
  1   297     -3.20985    0.18716



Forces in eV/Ang:
  0 Cu    0.00058    0.00722    0.04651
  1 Cu    0.00596   -0.00584    0.05148
  2 Cu   -0.00774   -0.00256    0.04528
  3 Cu   -0.00347   -0.00446    0.05353
  4 Cu    0.01192   -0.01029   -0.00471
  5 Cu    0.00484    0.02918   -0.01622
  6 Cu    0.01065   -0.00065   -0.02148
  7 Cu    0.00786    0.02398   -0.00171
  8 Cu    0.00648    0.00761    0.01121
  9 Cu    0.00089    0.00702   -0.00244
 10 Cu   -0.00126    0.00608   -0.00211
 11 Cu   -0.00425    0.00592   -0.00786
 12 Cu    0.00179    0.01620   -0.01351
 13 Cu   -0.02717    0.04575    0.05257
 14 Cu   -0.00143    0.03762    0.04259
 15 Cu    0.01578    0.03429    0.04341
 16 Cu   -0.00403    0.00582    0.04719
 17 Cu    0.00141    0.01102    0.04032
 18 Cu   -0.00009    0.00345    0.05035
 19 Cu    0.00955    0.00012    0.04206
 20 Cu    0.00602   -0.00391   -0.01514
 21 Cu   -0.00207    0.02440   -0.02707
 22 Cu   -0.00111    0.01580   -0.00095
 23 Cu   -0.00079    0.00224    0.00342
 24 Cu    0.00076    0.01125   -0.00085
 25 Cu   -0.00089    0.00451    0.00103
 26 Cu   -0.00052    0.00294    0.00318
 27 Cu   -0.00220    0.01648    0.00370
 28 Cu   -0.00740    0.02062    0.00196
 29 Cu   -0.00512    0.01182   -0.00947
 30 Cu    0.00812   -0.00124    0.04724
 31 Cu   -0.00132   -0.00976    0.02820
 32 Cu    0.00458    0.03599    0.08066
 33 Cu   -0.00339    0.00124   -0.03426
 34 Cu   -0.00834    0.00618    0.01358
 35 Cu   -0.00281   -0.00155   -0.00214
 36 Cu   -0.00833    0.01670   -0.01533
 37 Cu   -0.00027    0.00973   -0.00208
 38 Cu    0.00513    0.00764    0.04767
 39 Cu   -0.01006   -0.00055    0.04310
 40 Cu   -0.00037    0.00481   -0.02569
 41 Cu    0.01291   -0.02718   -0.00079
 42 Cu    0.02039    0.02499   -0.04006
 43 Cu   -0.00172    0.00537   -0.00034
 44 Cu   -0.00390    0.01250   -0.00138
 45 Cu   -0.00190    0.01374   -0.00456
 46 Cu    0.00035    0.01075   -0.01109
 47 Cu    0.00367    0.02025    0.00332
 48 H     0.00686   -0.02759    0.00933
 49 H     0.01415   -0.00365    0.07352
 50 H    -0.01346   -0.00286   -0.02077
 51 H     0.02451    0.01835    0.06145
 52 H     0.01914   -0.43038   -0.39813
 53 H    -0.00729    0.00421    0.00100
 54 H    -0.01464    0.01227    0.00307
 55 H    -0.00019   -0.00372   -0.03923
 56 H    -0.01435    0.04729    0.03616
 57 H     0.00602   -0.00936    0.00087
 58 H     0.00635    0.00216   -0.00444
 59 H    -0.00418    0.00681    0.00384
 60 H    -0.00006    0.00122    0.01045
 61 H    -0.00713   -0.01325    0.00700
 62 H     0.00250   -0.00501    0.00753
 63 H    -0.00960   -0.01321    0.02692
 64 H    -0.00205    0.00345    0.00029
 65 O    -0.04144    0.01723   -0.07155
 66 O     0.00635    0.05864    0.06323
 67 O    -0.00375   -0.00598   -0.00351
 68 O     0.03162   -0.01928    0.06084
 69 O    -0.00741    0.01233   -0.00179
 70 O     0.00532   -0.00046   -0.01238
 71 O    -0.03528    0.01010    0.01682
 72 O     0.00785   -0.00365    0.00312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    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     1.189761    1.505280   14.213472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456311    3.715558   14.191282    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742226    1.499845   14.211359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029985    3.716358   14.197466    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334573    4.477206   16.291068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014833    2.277294   16.385115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747089    4.473758   16.329211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485945    2.281846   16.383288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742035    5.929841   14.215093    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028256    8.170481   14.190374    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309108    5.941896   14.200600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595350    8.175280   14.190822    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605572    6.708898   16.286952    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312725    8.935631   16.292495    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037126    6.706656   16.284693    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295357    1.502435   14.216432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596330    3.715860   14.192758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164167    4.479032   16.272662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604484    2.244574   16.284910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174576    5.944074   14.192681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457645    8.170569   14.184832    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745886    8.919110   16.272727    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454404    6.706202   16.281884    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182905    8.935263   16.273680    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301268    1.233190   20.063317    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125635    2.090468   19.076550    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839670    2.122432   20.878579    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893314    4.243002   19.762929    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760102    3.498965   17.638004    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661588    3.565587   20.080221    ( 0.0000,  0.0000,  0.0000)
  54 H      0.876227    4.707077   19.031428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492785    1.309078   20.773535    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227757    3.401230   20.087044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436423    5.896449   20.816647    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716726    6.617559   20.957640    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808254    8.682977   20.047166    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014025    8.769820   19.032439    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605015    7.845957   20.438620    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973275    8.478264   18.976794    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686858    5.592525   20.339051    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590542    7.166448   20.567244    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482256    2.111361   20.000498    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872253    4.199015   19.541231    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102369    8.686437   19.935424    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858396    2.202675   21.033817    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015292    6.767124   21.068961    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827107    8.701189   20.000015    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125164    4.463246   19.957139    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118009    6.358926   20.823948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:46  -5.20   +inf  -266.065665    2             
iter:   2  18:58:49  -4.89  -3.44  -266.064658    2             
iter:   3  18:59:52  -5.80  -3.53  -266.061903    2             
iter:   4  19:00:55  -6.64  -4.61  -266.061890    2             
iter:   5  19:01:59  -7.48  -4.77  -266.061900    2             

Converged after 5 iterations.

Dipole moment: (31.030609, 25.486239, -0.944307) |e|*Ang

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

Kinetic:       -613.101355
Potential:     +459.969592
External:        +0.000000
XC:            -123.553897
Entropy (-ST):   -0.547491
Local:          +10.897506
--------------------------
Free energy:   -266.335645
Extrapolated:  -266.061900

Fermi level: -3.10122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37486    0.23479
  0   295     -3.27609    0.21295
  0   296     -3.23736    0.19900
  0   297     -3.12493    0.13975

  1   294     -3.49472    0.24521
  1   295     -3.37179    0.23434
  1   296     -3.32715    0.22636
  1   297     -3.21040    0.18718



Forces in eV/Ang:
  0 Cu    0.00060    0.00733    0.04610
  1 Cu    0.00607   -0.00601    0.05093
  2 Cu   -0.00785   -0.00250    0.04510
  3 Cu   -0.00356   -0.00459    0.05301
  4 Cu    0.01184   -0.01061   -0.00563
  5 Cu    0.00455    0.02920   -0.01696
  6 Cu    0.01105   -0.00124   -0.02220
  7 Cu    0.00827    0.02396   -0.00227
  8 Cu    0.00597    0.00799    0.01100
  9 Cu    0.00091    0.00788   -0.00153
 10 Cu   -0.00116    0.00585   -0.00319
 11 Cu   -0.00428    0.00680   -0.00692
 12 Cu    0.00316    0.01662   -0.01384
 13 Cu   -0.02485    0.04484    0.05229
 14 Cu   -0.00189    0.04104    0.04107
 15 Cu    0.01364    0.03390    0.04276
 16 Cu   -0.00378    0.00576    0.04652
 17 Cu    0.00141    0.01104    0.04008
 18 Cu   -0.00012    0.00335    0.04948
 19 Cu    0.00974    0.00028    0.04149
 20 Cu    0.00619   -0.00361   -0.01545
 21 Cu   -0.00177    0.02469   -0.02783
 22 Cu   -0.00114    0.01589   -0.00132
 23 Cu   -0.00087    0.00115    0.00589
 24 Cu    0.00080    0.01057   -0.00106
 25 Cu   -0.00096    0.00468    0.00090
 26 Cu   -0.00077    0.00320    0.00291
 27 Cu   -0.00202    0.01637    0.00312
 28 Cu   -0.00655    0.02011    0.00150
 29 Cu   -0.00541    0.01135   -0.01023
 30 Cu    0.00822   -0.00116    0.04710
 31 Cu   -0.00134   -0.00987    0.02780
 32 Cu    0.00440    0.03593    0.08052
 33 Cu   -0.00384    0.00092   -0.03499
 34 Cu   -0.00795    0.00638    0.01304
 35 Cu   -0.00252   -0.00143   -0.00219
 36 Cu   -0.00922    0.01714   -0.01605
 37 Cu   -0.00015    0.00994   -0.00191
 38 Cu    0.00491    0.00760    0.04698
 39 Cu   -0.01025   -0.00040    0.04253
 40 Cu   -0.00066    0.00505   -0.02612
 41 Cu    0.01296   -0.02667   -0.00121
 42 Cu    0.02004    0.02516   -0.04078
 43 Cu   -0.00140    0.00529   -0.00017
 44 Cu   -0.00367    0.01159   -0.00161
 45 Cu   -0.00166    0.01144   -0.00604
 46 Cu    0.00082    0.00994   -0.01184
 47 Cu    0.00259    0.01975    0.00261
 48 H     0.00655   -0.02781    0.00925
 49 H     0.01513   -0.00328    0.07575
 50 H    -0.01337   -0.00336   -0.02056
 51 H     0.02405    0.01754    0.06135
 52 H     0.02001   -0.43078   -0.39988
 53 H    -0.00768    0.00446    0.00127
 54 H    -0.01486    0.01256    0.00169
 55 H     0.00016   -0.00450   -0.03886
 56 H    -0.01492    0.04789    0.03590
 57 H     0.00598   -0.00955    0.00080
 58 H     0.00590    0.00237   -0.00396
 59 H    -0.00352    0.00687    0.00365
 60 H     0.00008    0.00114    0.00851
 61 H    -0.00680   -0.01304    0.00674
 62 H     0.00236   -0.00525    0.00682
 63 H    -0.00970   -0.01319    0.02705
 64 H    -0.00307    0.00421    0.00004
 65 O    -0.04877    0.02163   -0.08195
 66 O     0.00406    0.06427    0.06670
 67 O    -0.00333   -0.00663   -0.00325
 68 O     0.03328   -0.01475    0.05246
 69 O    -0.01012    0.01358   -0.00228
 70 O     0.00584    0.00025   -0.01248
 71 O    -0.03445    0.00907    0.01777
 72 O     0.00891   -0.00707    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       O  H       |  
 |    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     1.189695    1.505253   14.213470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456207    3.715597   14.191064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742204    1.499855   14.211275    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029983    3.716356   14.197127    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334439    4.477265   16.290996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014482    2.277736   16.385456    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747043    4.473577   16.329320    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485895    2.281960   16.383160    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741989    5.930015   14.214826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028254    8.170583   14.190383    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309062    5.941919   14.200634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595325    8.175258   14.190861    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605480    6.708950   16.287027    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312616    8.935812   16.292541    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036987    6.706765   16.284598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295310    1.502406   14.216510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596241    3.715826   14.192750    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164091    4.479089   16.272531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604406    2.244608   16.284920    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174515    5.944107   14.192675    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457569    8.170693   14.184835    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745830    8.919244   16.272747    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454360    6.706234   16.281763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182846    8.935366   16.273750    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301135    1.233013   20.063407    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125622    2.090437   19.076788    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839507    2.122581   20.877549    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893694    4.242703   19.763556    ( 0.0000,  0.0000,  0.0000)
  52 H      3.761621    3.497314   17.637438    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661554    3.565589   20.080159    ( 0.0000,  0.0000,  0.0000)
  54 H      0.876405    4.707139   19.031452    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492605    1.309211   20.772272    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227916    3.400514   20.087779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436446    5.896334   20.816587    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716845    6.617556   20.957592    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808214    8.683129   20.047203    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014096    8.769929   19.032553    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605015    7.845884   20.438632    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973340    8.478265   18.976808    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686860    5.592549   20.339209    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590506    7.166579   20.567130    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482022    2.111300   20.000448    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872418    4.198122   19.541419    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102361    8.686406   19.935412    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858454    2.202359   21.034127    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015335    6.767078   21.069011    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827129    8.701324   20.000025    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124962    4.463339   19.957267    ( 0.0000,  0.0000,  0.0000)
  72 O      5.117783    6.359024   20.824141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:42  -5.28   +inf  -266.065058    2             
iter:   2  19:05:45  -5.21  -3.59  -266.064459    2             
iter:   3  19:06:49  -6.10  -3.68  -266.063109    2             
iter:   4  19:07:52  -6.36  -4.54  -266.063056    2             
iter:   5  19:08:55  -7.36  -4.77  -266.063060    2             
iter:   6  19:09:59  -7.53  -4.82  -266.063054    2             

Converged after 6 iterations.

Dipole moment: (31.033437, 25.470897, -0.944670) |e|*Ang

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

Kinetic:       -613.066125
Potential:     +459.938477
External:        +0.000000
XC:            -123.561189
Entropy (-ST):   -0.547474
Local:          +10.899520
--------------------------
Free energy:   -266.336791
Extrapolated:  -266.063054

Fermi level: -3.10178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37542    0.23478
  0   295     -3.27667    0.21295
  0   296     -3.23791    0.19899
  0   297     -3.12557    0.13980

  1   294     -3.49536    0.24521
  1   295     -3.37233    0.23434
  1   296     -3.32774    0.22637
  1   297     -3.21101    0.18720



Forces in eV/Ang:
  0 Cu    0.00046    0.00722    0.04565
  1 Cu    0.00558   -0.00555    0.05048
  2 Cu   -0.00723   -0.00268    0.04448
  3 Cu   -0.00311   -0.00417    0.05255
  4 Cu    0.01158   -0.01093   -0.00683
  5 Cu    0.00509    0.02972   -0.01783
  6 Cu    0.01096   -0.00168   -0.02308
  7 Cu    0.00782    0.02447   -0.00278
  8 Cu    0.00647    0.00913    0.01097
  9 Cu    0.00226    0.00664   -0.00039
 10 Cu   -0.00047    0.00698   -0.00243
 11 Cu   -0.00528    0.00524   -0.00566
 12 Cu    0.00360    0.01596   -0.01667
 13 Cu   -0.02309    0.04203    0.04741
 14 Cu   -0.00413    0.04450    0.03774
 15 Cu    0.01064    0.03306    0.03969
 16 Cu   -0.00420    0.00591    0.04586
 17 Cu    0.00152    0.01051    0.03937
 18 Cu   -0.00017    0.00346    0.04866
 19 Cu    0.00927   -0.00025    0.04076
 20 Cu    0.00585   -0.00366   -0.01670
 21 Cu   -0.00192    0.02457   -0.02978
 22 Cu   -0.00118    0.01562   -0.00259
 23 Cu   -0.00081   -0.00079    0.00715
 24 Cu    0.00027    0.01269   -0.00140
 25 Cu   -0.00181    0.00390    0.00016
 26 Cu   -0.00119    0.00477    0.00219
 27 Cu   -0.00216    0.01685    0.00209
 28 Cu   -0.00782    0.02239   -0.00086
 29 Cu   -0.00660    0.01125   -0.01128
 30 Cu    0.00774   -0.00129    0.04657
 31 Cu   -0.00128   -0.00932    0.02739
 32 Cu    0.00422    0.03647    0.08008
 33 Cu   -0.00359    0.00082   -0.03583
 34 Cu   -0.00952    0.00781    0.01422
 35 Cu   -0.00309   -0.00300   -0.00233
 36 Cu   -0.00787    0.01528   -0.01649
 37 Cu   -0.00030    0.00991   -0.00505
 38 Cu    0.00539    0.00776    0.04635
 39 Cu   -0.00988   -0.00089    0.04172
 40 Cu   -0.00036    0.00503   -0.02762
 41 Cu    0.01292   -0.02618   -0.00284
 42 Cu    0.02015    0.02474   -0.04273
 43 Cu   -0.00092    0.00454   -0.00126
 44 Cu   -0.00294    0.01320   -0.00221
 45 Cu   -0.00145    0.01271   -0.00847
 46 Cu    0.00187    0.00907   -0.01226
 47 Cu    0.00315    0.02148    0.00115
 48 H     0.00455   -0.02366    0.00862
 49 H     0.01075   -0.00340    0.06102
 50 H    -0.01013   -0.00490   -0.01605
 51 H     0.02106    0.01752    0.05920
 52 H     0.01934   -0.42963   -0.40104
 53 H    -0.00799    0.00472    0.00167
 54 H    -0.01500    0.01230    0.00149
 55 H     0.00193   -0.00360   -0.03214
 56 H    -0.01594    0.05169    0.03324
 57 H     0.00494   -0.00710    0.00159
 58 H     0.00361    0.00240   -0.00347
 59 H    -0.00179    0.00628    0.00333
 60 H    -0.00007    0.00036    0.00377
 61 H    -0.00670   -0.01314    0.00679
 62 H     0.00191   -0.00578    0.00508
 63 H    -0.01022   -0.01393    0.02591
 64 H    -0.00334    0.00309    0.00047
 65 O    -0.03616    0.01925   -0.06947
 66 O     0.01404    0.06244    0.06583
 67 O    -0.00411   -0.00567    0.00062
 68 O     0.03074   -0.02397    0.06736
 69 O    -0.00567    0.01120   -0.00300
 70 O     0.00083   -0.00345   -0.00779
 71 O    -0.03242    0.00687    0.01907
 72 O     0.01167   -0.00547    0.00008

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        |  
 |    O       O  H       |  
 |   HH    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     1.189616    1.505228   14.213470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456093    3.715646   14.190820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742180    1.499874   14.211177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029970    3.716357   14.196738    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334279    4.477339   16.290902    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014074    2.278255   16.385856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746979    4.473379   16.329490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485816    2.282087   16.383000    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741933    5.930207   14.214531    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028249    8.170712   14.190396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309004    5.941945   14.200675    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595293    8.175236   14.190910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605370    6.709016   16.287118    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312482    8.936034   16.292593    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036813    6.706889   16.284480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295249    1.502379   14.216608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596133    3.715780   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164003    4.479157   16.272371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604313    2.244652   16.284927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174444    5.944146   14.192668    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457480    8.170846   14.184840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745763    8.919405   16.272762    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454316    6.706265   16.281617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182775    8.935493   16.273833    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300988    1.232768   20.063527    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125662    2.090407   19.077173    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839285    2.122765   20.876308    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894141    4.242316   19.764277    ( 0.0000,  0.0000,  0.0000)
  52 H      3.763457    3.495324   17.636784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661521    3.565601   20.080088    ( 0.0000,  0.0000,  0.0000)
  54 H      0.876619    4.707220   19.031464    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492378    1.309364   20.770751    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228099    3.399640   20.088628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436478    5.896182   20.816511    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716990    6.617552   20.957541    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808168    8.683314   20.047248    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014177    8.770053   19.032685    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605021    7.845803   20.438643    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973420    8.478270   18.976826    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686865    5.592578   20.339382    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590446    7.166744   20.566989    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481646    2.111286   20.000210    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872623    4.197054   19.541619    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102347    8.686366   19.935396    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858559    2.202005   21.034503    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015360    6.767040   21.069069    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827160    8.701486   20.000019    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124736    4.463426   19.957436    ( 0.0000,  0.0000,  0.0000)
  72 O      5.117522    6.359119   20.824362    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:40  -5.48   +inf  -266.064668    2             
iter:   2  19:12:43  -6.75  -4.24  -266.064523    2             
iter:   3  19:13:46  -6.61  -4.39  -266.064453    2             
iter:   4  19:14:50  -6.52  -4.38  -266.064444    2             
iter:   5  19:15:53  -7.11  -4.60  -266.064421    2             
iter:   6  19:16:56  -7.69  -4.84  -266.064418    2             

Converged after 6 iterations.

Dipole moment: (31.037747, 25.450002, -0.945341) |e|*Ang

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

Kinetic:       -613.010637
Potential:     +459.891835
External:        +0.000000
XC:            -123.571576
Entropy (-ST):   -0.547456
Local:          +10.899688
--------------------------
Free energy:   -266.338146
Extrapolated:  -266.064418

Fermi level: -3.10234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37603    0.23479
  0   295     -3.27728    0.21297
  0   296     -3.23842    0.19897
  0   297     -3.12609    0.13978

  1   294     -3.49602    0.24522
  1   295     -3.37288    0.23434
  1   296     -3.32837    0.22639
  1   297     -3.21164    0.18724



Forces in eV/Ang:
  0 Cu    0.00041    0.00690    0.04529
  1 Cu    0.00581   -0.00588    0.04988
  2 Cu   -0.00749   -0.00304    0.04432
  3 Cu   -0.00336   -0.00449    0.05196
  4 Cu    0.01144   -0.01100   -0.00777
  5 Cu    0.00460    0.02892   -0.01837
  6 Cu    0.01163   -0.00202   -0.02361
  7 Cu    0.00842    0.02368   -0.00304
  8 Cu    0.00616    0.00877    0.01111
  9 Cu    0.00227    0.00817    0.00167
 10 Cu   -0.00038    0.00608   -0.00250
 11 Cu   -0.00526    0.00686   -0.00359
 12 Cu    0.00495    0.01918   -0.01798
 13 Cu   -0.02244    0.04093    0.04531
 14 Cu   -0.00519    0.04983    0.03652
 15 Cu    0.00908    0.03247    0.03825
 16 Cu   -0.00380    0.00626    0.04551
 17 Cu    0.00155    0.01072    0.03950
 18 Cu   -0.00021    0.00383    0.04801
 19 Cu    0.00957    0.00009    0.04057
 20 Cu    0.00627   -0.00367   -0.01628
 21 Cu   -0.00133    0.02568   -0.03024
 22 Cu   -0.00123    0.01648   -0.00229
 23 Cu   -0.00090   -0.00140    0.01083
 24 Cu    0.00050    0.01111   -0.00082
 25 Cu   -0.00129    0.00494    0.00084
 26 Cu   -0.00137    0.00383    0.00271
 27 Cu   -0.00169    0.01669    0.00178
 28 Cu   -0.00730    0.01904   -0.00289
 29 Cu   -0.00658    0.01079   -0.01144
 30 Cu    0.00805   -0.00163    0.04646
 31 Cu   -0.00127   -0.00964    0.02696
 32 Cu    0.00402    0.03564    0.08035
 33 Cu   -0.00432    0.00078   -0.03633
 34 Cu   -0.00933    0.00740    0.01397
 35 Cu   -0.00283   -0.00160   -0.00216
 36 Cu   -0.00819    0.01802   -0.01715
 37 Cu    0.00065    0.01033   -0.00821
 38 Cu    0.00503    0.00814    0.04594
 39 Cu   -0.01022   -0.00052    0.04146
 40 Cu   -0.00085    0.00499   -0.02740
 41 Cu    0.01290   -0.02584   -0.00281
 42 Cu    0.01949    0.02572   -0.04314
 43 Cu   -0.00117    0.00540   -0.00017
 44 Cu   -0.00298    0.01132   -0.00147
 45 Cu   -0.00171    0.00893   -0.01033
 46 Cu    0.00178    0.00823   -0.01182
 47 Cu    0.00284    0.01842   -0.00033
 48 H    -0.00107   -0.01571    0.00726
 49 H    -0.00014   -0.00415    0.03161
 50 H    -0.00459   -0.00604   -0.01597
 51 H     0.01986    0.01680    0.05874
 52 H     0.02027   -0.42973   -0.40343
 53 H    -0.00911    0.00454    0.00207
 54 H    -0.01423    0.01190    0.00317
 55 H     0.00434    0.00009   -0.02925
 56 H    -0.01710    0.05438    0.03180
 57 H     0.00307   -0.00342    0.00264
 58 H     0.00083    0.00243   -0.00313
 59 H     0.00033    0.00621    0.00300
 60 H     0.00044    0.00018   -0.00205
 61 H    -0.00693   -0.01358    0.00697
 62 H     0.00155   -0.00655    0.00277
 63 H    -0.01088   -0.01468    0.02552
 64 H    -0.00285    0.00107    0.00110
 65 O    -0.02108    0.01109   -0.04288
 66 O     0.01334    0.06738    0.06923
 67 O    -0.00366   -0.00360    0.00325
 68 O     0.02303   -0.02522    0.05884
 69 O    -0.00237    0.00906   -0.00483
 70 O    -0.00208   -0.00322   -0.00304
 71 O    -0.03081    0.00810    0.01729
 72 O     0.01149   -0.00542   -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        |  
 |    O       O  H       |  
 |   HH    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     1.189521    1.505203   14.213475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455968    3.715715   14.190553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742152    1.499901   14.211060    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029943    3.716368   14.196298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334090    4.477445   16.290770    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013594    2.278870   16.386328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746888    4.473174   16.329762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485693    2.282229   16.382794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.930416   14.214217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028242    8.170870   14.190416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308934    5.941979   14.200726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595250    8.175211   14.190972    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605238    6.709099   16.287227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312318    8.936300   16.292646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036590    6.707029   16.284329    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295170    1.502353   14.216734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596002    3.715725   14.192733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163899    4.479250   16.272170    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604204    2.244712   16.284918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174359    5.944195   14.192662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457374    8.171030   14.184850    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745681    8.919590   16.272766    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454274    6.706288   16.281440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182687    8.935643   16.273925    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300795    1.232466   20.063681    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125736    2.090377   19.077640    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839001    2.122999   20.874781    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894670    4.241800   19.765105    ( 0.0000,  0.0000,  0.0000)
  52 H      3.765715    3.492890   17.636026    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661488    3.565624   20.080007    ( 0.0000,  0.0000,  0.0000)
  54 H      0.876884    4.707323   19.031466    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492094    1.309564   20.768893    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228306    3.398558   20.089604    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436516    5.895995   20.816419    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717158    6.617544   20.957485    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808125    8.683545   20.047302    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014273    8.770197   19.032815    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605036    7.845715   20.438650    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973520    8.478278   18.976841    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686871    5.592616   20.339565    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590352    7.166947   20.566813    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481135    2.111306   19.999821    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872875    4.195764   19.541831    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102330    8.686325   19.935389    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858696    2.201601   21.034931    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015375    6.767000   21.069129    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827191    8.701686   20.000014    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124492    4.463509   19.957654    ( 0.0000,  0.0000,  0.0000)
  72 O      5.117211    6.359204   20.824613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:38  -5.35   +inf  -266.066360    3             
iter:   2  19:20:41  -6.64  -4.13  -266.066163    2             
iter:   3  19:21:44  -6.61  -4.18  -266.066090    2             
iter:   4  19:22:48  -5.98  -4.28  -266.066046    2             
iter:   5  19:23:51  -6.81  -4.57  -266.065989    2             
iter:   6  19:24:54  -7.00  -4.80  -266.065993    2             
iter:   7  19:25:57  -7.45  -4.85  -266.066005    2             

Converged after 7 iterations.

Dipole moment: (31.043503, 25.426881, -0.946909) |e|*Ang

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

Kinetic:       -613.054729
Potential:     +459.935119
External:        +0.000000
XC:            -123.572558
Entropy (-ST):   -0.547409
Local:          +10.899868
--------------------------
Free energy:   -266.339710
Extrapolated:  -266.066005

Fermi level: -3.10324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37696    0.23480
  0   295     -3.27816    0.21296
  0   296     -3.23930    0.19896
  0   297     -3.12698    0.13977

  1   294     -3.49702    0.24522
  1   295     -3.37377    0.23433
  1   296     -3.32934    0.22640
  1   297     -3.21269    0.18731



Forces in eV/Ang:
  0 Cu    0.00042    0.00668    0.04647
  1 Cu    0.00623   -0.00608    0.05122
  2 Cu   -0.00763   -0.00289    0.04470
  3 Cu   -0.00358   -0.00474    0.05340
  4 Cu    0.01109   -0.01028   -0.00904
  5 Cu    0.00445    0.02848   -0.01838
  6 Cu    0.01190   -0.00147   -0.02477
  7 Cu    0.00822    0.02322   -0.00368
  8 Cu    0.00763    0.00840    0.01020
  9 Cu    0.00296    0.00798    0.00216
 10 Cu   -0.00076    0.00665   -0.00079
 11 Cu   -0.00571    0.00702   -0.00115
 12 Cu    0.00441    0.01810   -0.01557
 13 Cu   -0.02271    0.03896    0.04972
 14 Cu   -0.00385    0.04981    0.03777
 15 Cu    0.01046    0.02959    0.04090
 16 Cu   -0.00406    0.00591    0.04755
 17 Cu    0.00149    0.01117    0.04061
 18 Cu   -0.00009    0.00400    0.05033
 19 Cu    0.00936    0.00025    0.04205
 20 Cu    0.00604   -0.00443   -0.01526
 21 Cu   -0.00143    0.02636   -0.03095
 22 Cu   -0.00133    0.01667   -0.00106
 23 Cu   -0.00083   -0.00204    0.01042
 24 Cu    0.00011    0.01012   -0.00140
 25 Cu    0.00003    0.00543   -0.00041
 26 Cu   -0.00066    0.00188    0.00237
 27 Cu   -0.00211    0.01691    0.00136
 28 Cu   -0.00849    0.01993   -0.00056
 29 Cu   -0.00428    0.01081   -0.01046
 30 Cu    0.00819   -0.00140    0.04661
 31 Cu   -0.00147   -0.00999    0.02794
 32 Cu    0.00426    0.03535    0.08004
 33 Cu   -0.00443    0.00131   -0.03667
 34 Cu   -0.01066    0.00819    0.01395
 35 Cu   -0.00306    0.00054   -0.00313
 36 Cu   -0.00961    0.01734   -0.01552
 37 Cu   -0.00129    0.01119   -0.00498
 38 Cu    0.00517    0.00791    0.04779
 39 Cu   -0.00994   -0.00021    0.04302
 40 Cu   -0.00050    0.00454   -0.02601
 41 Cu    0.01265   -0.02621   -0.00246
 42 Cu    0.01953    0.02628   -0.04328
 43 Cu   -0.00262    0.00660   -0.00164
 44 Cu   -0.00343    0.01066   -0.00215
 45 Cu   -0.00184    0.01262   -0.00794
 46 Cu   -0.00007    0.00952   -0.01175
 47 Cu    0.00376    0.01820    0.00097
 48 H    -0.00901   -0.00328    0.00521
 49 H    -0.01497   -0.00538   -0.00956
 50 H     0.00350   -0.00785   -0.01404
 51 H     0.01744    0.01615    0.05699
 52 H     0.02125   -0.43057   -0.40539
 53 H    -0.01091    0.00347    0.00249
 54 H    -0.01338    0.01050    0.00669
 55 H     0.00772    0.00468   -0.02299
 56 H    -0.01800    0.05830    0.02892
 57 H     0.00046    0.00174    0.00430
 58 H    -0.00328    0.00232   -0.00281
 59 H     0.00270    0.00613    0.00253
 60 H     0.00060    0.00008   -0.00804
 61 H    -0.00752   -0.01411    0.00743
 62 H     0.00100   -0.00689    0.00079
 63 H    -0.01193   -0.01655    0.02422
 64 H    -0.00130   -0.00274    0.00249
 65 O     0.00700   -0.00146    0.00239
 66 O     0.01830    0.06598    0.06921
 67 O    -0.00377   -0.00101    0.00607
 68 O     0.01197   -0.03412    0.05849
 69 O     0.00467    0.00414   -0.00681
 70 O    -0.00566   -0.00384    0.00195
 71 O    -0.02919    0.00943    0.01350
 72 O     0.01194   -0.00102   -0.00391

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       O  H       |  
 |   HH    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     1.189411    1.505178   14.213482    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455838    3.715811   14.190266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742118    1.499943   14.210927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029889    3.716395   14.195810    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333860    4.477586   16.290604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013025    2.279593   16.386909    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746767    4.472956   16.330203    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485517    2.282376   16.382546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741781    5.930639   14.213886    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028230    8.171062   14.190443    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308854    5.942026   14.200784    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595197    8.175175   14.191052    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605078    6.709208   16.287360    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312110    8.936624   16.292712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036314    6.707185   16.284142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295063    1.502333   14.216893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595842    3.715669   14.192720    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163769    4.479372   16.271925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604066    2.244798   16.284905    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174250    5.944264   14.192653    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457244    8.171250   14.184865    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745578    8.919822   16.272765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454228    6.706307   16.281223    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182582    8.935822   16.274038    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300503    1.232153   20.063873    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125790    2.090345   19.078007    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838673    2.123293   20.872893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895285    4.241107   19.766035    ( 0.0000,  0.0000,  0.0000)
  52 H      3.768498    3.489896   17.635154    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661450    3.565658   20.079916    ( 0.0000,  0.0000,  0.0000)
  54 H      0.877217    4.707450   19.031469    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491749    1.309855   20.766636    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228535    3.397222   20.090702    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436548    5.895788   20.816317    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717335    6.617530   20.957425    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808101    8.683835   20.047365    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014388    8.770363   19.032910    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605062    7.845619   20.438652    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973645    8.478293   18.976841    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686880    5.592658   20.339744    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590217    7.167181   20.566598    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480583    2.111312   19.999453    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873204    4.194182   19.542035    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102307    8.686298   19.935407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858816    2.201104   21.035422    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015411    6.766934   21.069182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827204    8.701933   20.000034    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124236    4.463591   19.957915    ( 0.0000,  0.0000,  0.0000)
  72 O      5.116834    6.359288   20.824886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:55  -5.25   +inf  -266.068313    3             
iter:   2  19:29:59  -6.06  -3.91  -266.068086    2             
iter:   3  19:31:02  -6.69  -4.05  -266.067889    2             
iter:   4  19:32:05  -6.17  -4.27  -266.067837    2             
iter:   5  19:33:08  -6.77  -4.48  -266.067821    2             
iter:   6  19:34:11  -7.17  -4.71  -266.067807    2             
iter:   7  19:35:15  -6.88  -4.75  -266.067811    2             
iter:   8  19:36:18  -7.86  -4.94  -266.067810    2             

Converged after 8 iterations.

Dipole moment: (31.049622, 25.400525, -0.947554) |e|*Ang

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

Kinetic:       -612.991678
Potential:     +459.880931
External:        +0.000000
XC:            -123.582592
Entropy (-ST):   -0.547387
Local:          +10.899222
--------------------------
Free energy:   -266.341504
Extrapolated:  -266.067810

Fermi level: -3.10411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37789    0.23481
  0   295     -3.27909    0.21298
  0   296     -3.24007    0.19892
  0   297     -3.12789    0.13979

  1   294     -3.49796    0.24522
  1   295     -3.37465    0.23434
  1   296     -3.33026    0.22641
  1   297     -3.21369    0.18737



Forces in eV/Ang:
  0 Cu    0.00026    0.00668    0.04549
  1 Cu    0.00558   -0.00560    0.04979
  2 Cu   -0.00715   -0.00353    0.04451
  3 Cu   -0.00310   -0.00429    0.05200
  4 Cu    0.01089   -0.01100   -0.00934
  5 Cu    0.00449    0.02898   -0.01917
  6 Cu    0.01196   -0.00263   -0.02474
  7 Cu    0.00851    0.02375   -0.00375
  8 Cu    0.00668    0.01004    0.01025
  9 Cu    0.00450    0.00748    0.00443
 10 Cu   -0.00029    0.00773   -0.00157
 11 Cu   -0.00694    0.00670    0.00130
 12 Cu    0.00460    0.01653   -0.01711
 13 Cu   -0.01989    0.03714    0.04715
 14 Cu   -0.00500    0.05335    0.03409
 15 Cu    0.00720    0.02884    0.03900
 16 Cu   -0.00386    0.00659    0.04534
 17 Cu    0.00167    0.01042    0.03967
 18 Cu   -0.00025    0.00405    0.04790
 19 Cu    0.00956   -0.00025    0.04064
 20 Cu    0.00620   -0.00391   -0.01659
 21 Cu   -0.00117    0.02641   -0.03207
 22 Cu   -0.00140    0.01674   -0.00272
 23 Cu   -0.00061   -0.00512    0.01331
 24 Cu   -0.00018    0.01098   -0.00259
 25 Cu   -0.00167    0.00458   -0.00175
 26 Cu   -0.00155    0.00509    0.00105
 27 Cu   -0.00240    0.01793    0.00060
 28 Cu   -0.00809    0.02119   -0.00090
 29 Cu   -0.00606    0.01017   -0.01069
 30 Cu    0.00788   -0.00199    0.04659
 31 Cu   -0.00130   -0.00921    0.02705
 32 Cu    0.00376    0.03551    0.08072
 33 Cu   -0.00455    0.00079   -0.03692
 34 Cu   -0.01048    0.00958    0.01414
 35 Cu   -0.00310   -0.00175   -0.00357
 36 Cu   -0.00859    0.01514   -0.01617
 37 Cu   -0.00095    0.01086   -0.00567
 38 Cu    0.00514    0.00854    0.04571
 39 Cu   -0.01031   -0.00076    0.04149
 40 Cu   -0.00088    0.00496   -0.02792
 41 Cu    0.01272   -0.02520   -0.00373
 42 Cu    0.01917    0.02603   -0.04479
 43 Cu   -0.00111    0.00526   -0.00317
 44 Cu   -0.00233    0.01113   -0.00332
 45 Cu   -0.00125    0.01165   -0.00919
 46 Cu    0.00226    0.00843   -0.01163
 47 Cu    0.00249    0.01960    0.00043
 48 H    -0.01659    0.00811    0.00304
 49 H    -0.02788   -0.00669   -0.04684
 50 H     0.01067   -0.00965   -0.01237
 51 H     0.01608    0.01549    0.05516
 52 H     0.02200   -0.42959   -0.40889
 53 H    -0.01308    0.00198    0.00298
 54 H    -0.01203    0.00879    0.01116
 55 H     0.01079    0.00809   -0.01720
 56 H    -0.01853    0.06193    0.02679
 57 H    -0.00182    0.00617    0.00578
 58 H    -0.00686    0.00232   -0.00237
 59 H     0.00366    0.00600    0.00216
 60 H     0.00015   -0.00054   -0.01127
 61 H    -0.00811   -0.01464    0.00791
 62 H     0.00063   -0.00685    0.00026
 63 H    -0.01319   -0.01878    0.02284
 64 H     0.00073   -0.00744    0.00416
 65 O     0.03120   -0.01288    0.04231
 66 O     0.01913    0.06892    0.07433
 67 O    -0.00385    0.00071    0.00711
 68 O     0.00241   -0.03971    0.05365
 69 O     0.00975    0.00033   -0.00868
 70 O    -0.00672   -0.00407    0.00385
 71 O    -0.02709    0.01187    0.00823
 72 O     0.01160    0.00378   -0.00643

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       O  H       |  
 |   HH    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     1.189284    1.505166   14.213493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455715    3.715937   14.189975    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742080    1.500009   14.210773    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029795    3.716442   14.195293    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333587    4.477759   16.290389    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012378    2.280425   16.387600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746610    4.472738   16.330858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485268    2.282522   16.382248    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741683    5.930854   14.213563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028211    8.171296   14.190472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308756    5.942084   14.200842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595129    8.175143   14.191144    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604886    6.709350   16.287514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311856    8.937021   16.292794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035970    6.707354   16.283911    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294923    1.502330   14.217092    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595649    3.715598   14.192700    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163617    4.479517   16.271628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603900    2.244911   16.284884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174124    5.944347   14.192631    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457095    8.171513   14.184879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745458    8.920105   16.272753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454195    6.706312   16.280963    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182453    8.936043   16.274170    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300052    1.231892   20.064096    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125761    2.090306   19.078055    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838327    2.123655   20.870606    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895979    4.240199   19.767038    ( 0.0000,  0.0000,  0.0000)
  52 H      3.771854    3.486288   17.634165    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661401    3.565696   20.079815    ( 0.0000,  0.0000,  0.0000)
  54 H      0.877632    4.707595   19.031496    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491347    1.310282   20.763966    ( 0.0000,  0.0000,  0.0000)
  56 H      4.228779    3.395616   20.091887    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436560    5.895582   20.816212    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717498    6.617506   20.957364    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808108    8.684192   20.047438    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014522    8.770545   19.032940    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605097    7.845519   20.438650    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973796    8.478318   18.976821    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686886    5.592698   20.339897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590041    7.167425   20.566346    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480111    2.111244   19.999319    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873615    4.192284   19.542229    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102278    8.686301   19.935459    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858862    2.200487   21.035956    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015495    6.766813   21.069212    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827193    8.702234   20.000095    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123987    4.463683   19.958195    ( 0.0000,  0.0000,  0.0000)
  72 O      5.116378    6.359383   20.825168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:14  -5.01   +inf  -266.071088    3             
iter:   2  19:39:17  -5.72  -3.83  -266.070495    2             
iter:   3  19:40:20  -6.38  -3.87  -266.070097    2             
iter:   4  19:41:23  -5.64  -4.28  -266.069983    2             
iter:   5  19:42:27  -6.96  -4.52  -266.069926    2             
iter:   6  19:43:30  -6.75  -4.64  -266.069905    2             
iter:   7  19:44:33  -7.04  -4.78  -266.069920    2             
iter:   8  19:45:37  -7.98  -4.91  -266.069922    2             

Converged after 8 iterations.

Dipole moment: (31.055443, 25.365819, -0.949966) |e|*Ang

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

Kinetic:       -612.997187
Potential:     +459.884771
External:        +0.000000
XC:            -123.582310
Entropy (-ST):   -0.547341
Local:          +10.898475
--------------------------
Free energy:   -266.343593
Extrapolated:  -266.069922

Fermi level: -3.10540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37924    0.23481
  0   295     -3.28036    0.21297
  0   296     -3.24136    0.19892
  0   297     -3.12917    0.13979

  1   294     -3.49939    0.24523
  1   295     -3.37592    0.23433
  1   296     -3.33164    0.22643
  1   297     -3.21521    0.18748



Forces in eV/Ang:
  0 Cu    0.00035    0.00684    0.04695
  1 Cu    0.00630   -0.00603    0.05159
  2 Cu   -0.00746   -0.00279    0.04490
  3 Cu   -0.00350   -0.00472    0.05391
  4 Cu    0.01045   -0.01048   -0.01068
  5 Cu    0.00413    0.02879   -0.01887
  6 Cu    0.01253   -0.00255   -0.02575
  7 Cu    0.00859    0.02344   -0.00408
  8 Cu    0.00812    0.00952    0.00969
  9 Cu    0.00464    0.00749    0.00652
 10 Cu   -0.00074    0.00782    0.00071
 11 Cu   -0.00697    0.00704    0.00499
 12 Cu    0.00542    0.01762   -0.01483
 13 Cu   -0.01989    0.03459    0.04999
 14 Cu   -0.00488    0.05625    0.03410
 15 Cu    0.00767    0.02623    0.04045
 16 Cu   -0.00409    0.00566    0.04796
 17 Cu    0.00153    0.01108    0.04102
 18 Cu   -0.00006    0.00391    0.05066
 19 Cu    0.00931    0.00014    0.04236
 20 Cu    0.00592   -0.00427   -0.01468
 21 Cu   -0.00124    0.02702   -0.03247
 22 Cu   -0.00153    0.01653   -0.00068
 23 Cu   -0.00071   -0.00547    0.01517
 24 Cu   -0.00057    0.00942   -0.00172
 25 Cu    0.00021    0.00556   -0.00131
 26 Cu   -0.00074    0.00269    0.00229
 27 Cu   -0.00231    0.01766    0.00045
 28 Cu   -0.00893    0.01998    0.00025
 29 Cu   -0.00323    0.01033   -0.00931
 30 Cu    0.00809   -0.00115    0.04677
 31 Cu   -0.00163   -0.00984    0.02846
 32 Cu    0.00387    0.03562    0.08090
 33 Cu   -0.00496    0.00106   -0.03694
 34 Cu   -0.01171    0.01021    0.01421
 35 Cu   -0.00307    0.00104   -0.00370
 36 Cu   -0.01026    0.01614   -0.01416
 37 Cu   -0.00229    0.01217   -0.00317
 38 Cu    0.00519    0.00778    0.04805
 39 Cu   -0.00991   -0.00019    0.04324
 40 Cu   -0.00056    0.00489   -0.02559
 41 Cu    0.01251   -0.02534   -0.00250
 42 Cu    0.01916    0.02636   -0.04438
 43 Cu   -0.00284    0.00686   -0.00247
 44 Cu   -0.00285    0.00970   -0.00233
 45 Cu   -0.00181    0.01276   -0.00805
 46 Cu   -0.00046    0.00944   -0.01066
 47 Cu    0.00349    0.01735    0.00115
 48 H    -0.01975    0.01307    0.00195
 49 H    -0.03178   -0.00736   -0.06119
 50 H     0.01339   -0.01150   -0.00874
 51 H     0.01623    0.01501    0.05250
 52 H     0.02341   -0.43039   -0.41193
 53 H    -0.01476    0.00114    0.00359
 54 H    -0.01098    0.00739    0.01494
 55 H     0.01251    0.00737   -0.01101
 56 H    -0.01866    0.06581    0.02468
 57 H    -0.00272    0.00795    0.00643
 58 H    -0.00876    0.00246   -0.00178
 59 H     0.00251    0.00568    0.00188
 60 H    -0.00145   -0.00165   -0.00992
 61 H    -0.00835   -0.01496    0.00816
 62 H     0.00057   -0.00652    0.00218
 63 H    -0.01458   -0.02134    0.02131
 64 H     0.00250   -0.01196    0.00582
 65 O     0.04244   -0.01746    0.05725
 66 O     0.02015    0.07250    0.07538
 67 O    -0.00430    0.00078    0.00517
 68 O     0.00000   -0.04360    0.05329
 69 O     0.01164   -0.00095   -0.00998
 70 O    -0.00475   -0.00533   -0.00048
 71 O    -0.02511    0.01344    0.00290
 72 O     0.01220    0.00895   -0.00919

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       O  H       |  
 |   HH    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     1.189146    1.505166   14.213507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455609    3.716100   14.189706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742035    1.500107   14.210612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029651    3.716517   14.194778    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333269    4.477976   16.290130    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011645    2.281358   16.388432    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746410    4.472534   16.331815    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484934    2.282650   16.381908    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741567    5.931047   14.213273    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028181    8.171568   14.190510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308648    5.942159   14.200902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595047    8.175102   14.191259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604661    6.709531   16.287695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311545    8.937493   16.292902    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035563    6.707531   16.283636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294740    1.502351   14.217338    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595422    3.715529   14.192671    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163433    4.479696   16.271284    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603693    2.245066   16.284870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173969    5.944458   14.192599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456922    8.171817   14.184899    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745314    8.920455   16.272735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454164    6.706306   16.280661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182305    8.936298   16.274332    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299392    1.231727   20.064354    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125624    2.090259   19.077633    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837970    2.124095   20.867875    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896752    4.239021   19.768071    ( 0.0000,  0.0000,  0.0000)
  52 H      3.775855    3.481980   17.633064    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661334    3.565736   20.079708    ( 0.0000,  0.0000,  0.0000)
  54 H      0.878147    4.707753   19.031573    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490886    1.310876   20.760860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229032    3.393711   20.093113    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436543    5.895389   20.816110    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717632    6.617465   20.957304    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808148    8.684627   20.047520    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014664    8.770737   19.032899    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605144    7.845419   20.438640    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973980    8.478363   18.976790    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686884    5.592720   20.339990    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589821    7.167649   20.566062    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479799    2.111067   19.999544    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874119    4.190038   19.542383    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102239    8.686342   19.935542    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858800    2.199726   21.036534    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015646    6.766619   21.069207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827168    8.702592   20.000176    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123768    4.463795   19.958461    ( 0.0000,  0.0000,  0.0000)
  72 O      5.115826    6.359516   20.825438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:17  -5.02   +inf  -266.073398    3             
iter:   2  19:48:21  -5.61  -3.73  -266.073034    2             
iter:   3  19:49:24  -6.41  -3.84  -266.072494    2             
iter:   4  19:50:27  -5.92  -4.24  -266.072429    2             
iter:   5  19:51:30  -6.64  -4.41  -266.072412    2             
iter:   6  19:52:34  -7.13  -4.57  -266.072384    2             
iter:   7  19:53:37  -6.62  -4.68  -266.072383    2             
iter:   8  19:54:40  -7.65  -4.87  -266.072386    2             

Converged after 8 iterations.

Dipole moment: (31.059962, 25.327152, -0.951409) |e|*Ang

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

Kinetic:       -612.997507
Potential:     +459.879719
External:        +0.000000
XC:            -123.577920
Entropy (-ST):   -0.547307
Local:          +10.896976
--------------------------
Free energy:   -266.346039
Extrapolated:  -266.072386

Fermi level: -3.10694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38083    0.23482
  0   295     -3.28195    0.21299
  0   296     -3.24280    0.19888
  0   297     -3.13071    0.13979

  1   294     -3.50098    0.24523
  1   295     -3.37747    0.23434
  1   296     -3.33323    0.22644
  1   297     -3.21695    0.18757



Forces in eV/Ang:
  0 Cu    0.00004    0.00660    0.04587
  1 Cu    0.00549   -0.00561    0.04970
  2 Cu   -0.00687   -0.00387    0.04493
  3 Cu   -0.00297   -0.00436    0.05205
  4 Cu    0.01016   -0.01110   -0.01105
  5 Cu    0.00408    0.02873   -0.01996
  6 Cu    0.01257   -0.00363   -0.02559
  7 Cu    0.00899    0.02351   -0.00419
  8 Cu    0.00691    0.01097    0.00951
  9 Cu    0.00599    0.00749    0.00924
 10 Cu   -0.00012    0.00835   -0.00048
 11 Cu   -0.00794    0.00716    0.00774
 12 Cu    0.00615    0.01692   -0.01632
 13 Cu   -0.01688    0.03261    0.04720
 14 Cu   -0.00641    0.06129    0.02900
 15 Cu    0.00424    0.02564    0.03801
 16 Cu   -0.00367    0.00679    0.04547
 17 Cu    0.00183    0.01024    0.04045
 18 Cu   -0.00032    0.00421    0.04772
 19 Cu    0.00967   -0.00033    0.04097
 20 Cu    0.00636   -0.00390   -0.01606
 21 Cu   -0.00077    0.02773   -0.03347
 22 Cu   -0.00158    0.01738   -0.00245
 23 Cu   -0.00052   -0.00829    0.01858
 24 Cu   -0.00094    0.00958   -0.00305
 25 Cu   -0.00154    0.00501   -0.00298
 26 Cu   -0.00179    0.00593    0.00053
 27 Cu   -0.00235    0.01861   -0.00048
 28 Cu   -0.00818    0.01994   -0.00032
 29 Cu   -0.00508    0.01001   -0.00932
 30 Cu    0.00782   -0.00215    0.04698
 31 Cu   -0.00135   -0.00902    0.02733
 32 Cu    0.00330    0.03509    0.08177
 33 Cu   -0.00510    0.00075   -0.03724
 34 Cu   -0.01140    0.01132    0.01381
 35 Cu   -0.00298   -0.00074   -0.00441
 36 Cu   -0.00928    0.01485   -0.01486
 37 Cu   -0.00174    0.01171   -0.00327
 38 Cu    0.00504    0.00887    0.04568
 39 Cu   -0.01055   -0.00068    0.04177
 40 Cu   -0.00122    0.00515   -0.02773
 41 Cu    0.01249   -0.02440   -0.00357
 42 Cu    0.01852    0.02677   -0.04586
 43 Cu   -0.00112    0.00563   -0.00410
 44 Cu   -0.00145    0.00927   -0.00367
 45 Cu   -0.00120    0.00973   -0.00986
 46 Cu    0.00189    0.00832   -0.01009
 47 Cu    0.00195    0.01746    0.00047
 48 H    -0.01672    0.00804    0.00239
 49 H    -0.02184   -0.00715   -0.04067
 50 H     0.00985   -0.01302   -0.00481
 51 H     0.01786    0.01427    0.04974
 52 H     0.02488   -0.42936   -0.41653
 53 H    -0.01550    0.00145    0.00426
 54 H    -0.01044    0.00679    0.01559
 55 H     0.01188    0.00094   -0.00734
 56 H    -0.01805    0.06798    0.02407
 57 H    -0.00156    0.00551    0.00592
 58 H    -0.00777    0.00291   -0.00079
 59 H    -0.00044    0.00549    0.00177
 60 H    -0.00383   -0.00318   -0.00475
 61 H    -0.00803   -0.01482    0.00812
 62 H     0.00076   -0.00572    0.00582
 63 H    -0.01538   -0.02283    0.02069
 64 H     0.00264   -0.01415    0.00674
 65 O     0.02886   -0.01103    0.03229
 66 O     0.01535    0.08039    0.08047
 67 O    -0.00452   -0.00104    0.00162
 68 O     0.00681   -0.03833    0.04428
 69 O     0.00640    0.00233   -0.00994
 70 O     0.00004   -0.00524   -0.00855
 71 O    -0.02290    0.01229    0.00115
 72 O     0.01370    0.00874   -0.01191

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.188989    1.505196   14.213525    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455545    3.716313   14.189499    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741986    1.500251   14.210432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029427    3.716634   14.194307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332899    4.478244   16.289807    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010837    2.282398   16.389420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746148    4.472379   16.333179    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484471    2.282748   16.381510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741434    5.931180   14.213071    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028134    8.171892   14.190549    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308517    5.942254   14.200950    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594941    8.175076   14.191390    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604397    6.709771   16.287903    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311171    8.938059   16.293042    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035063    6.707711   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     6.294504    1.502415   14.217640    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595154    3.715449   14.192625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163220    4.479909   16.270877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603444    2.245273   16.284867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173793    5.944593   14.192543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456729    8.172167   14.184916    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745147    8.920865   16.272696    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454160    6.706274   16.280312    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182122    8.936601   16.274525    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298482    1.231648   20.064662    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125446    2.090207   19.076769    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837564    2.124637   20.864614    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897621    4.237477   19.769064    ( 0.0000,  0.0000,  0.0000)
  52 H      3.780640    3.476819   17.631839    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661248    3.565778   20.079601    ( 0.0000,  0.0000,  0.0000)
  54 H      0.878788    4.707924   19.031720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490339    1.311651   20.757243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229291    3.391441   20.094325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436497    5.895190   20.816008    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717734    6.617404   20.957253    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808209    8.685161   20.047614    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014798    8.770920   19.032806    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605210    7.845330   20.438616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974208    8.478445   18.976774    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686867    5.592707   20.339974    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589541    7.167822   20.565743    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479574    2.110812   20.000021    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874688    4.187412   19.542477    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102185    8.686426   19.935636    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858648    2.198845   21.037099    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015834    6.766356   21.069154    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827169    8.703024   20.000211    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123616    4.463920   19.958690    ( 0.0000,  0.0000,  0.0000)
  72 O      5.115157    6.359691   20.825667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:39  -4.81   +inf  -266.076548    3             
iter:   2  19:57:42  -5.72  -3.81  -266.075817    2             
iter:   3  19:58:46  -6.28  -3.85  -266.075434    2             
iter:   4  19:59:49  -5.54  -4.15  -266.075272    2             
iter:   5  20:00:52  -6.51  -4.35  -266.075226    2             
iter:   6  20:01:55  -6.57  -4.50  -266.075164    2             
iter:   7  20:02:59  -6.48  -4.63  -266.075187    2             
iter:   8  20:04:02  -7.73  -4.80  -266.075187    2             

Converged after 8 iterations.

Dipole moment: (31.065918, 25.279494, -0.954837) |e|*Ang

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

Kinetic:       -613.035389
Potential:     +459.905018
External:        +0.000000
XC:            -123.568042
Entropy (-ST):   -0.547256
Local:          +10.896854
--------------------------
Free energy:   -266.348815
Extrapolated:  -266.075187

Fermi level: -3.10896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38297    0.23484
  0   295     -3.28392    0.21298
  0   296     -3.24486    0.19890
  0   297     -3.13274    0.13979

  1   294     -3.50316    0.24524
  1   295     -3.37950    0.23434
  1   296     -3.33536    0.22646
  1   297     -3.21930    0.18772



Forces in eV/Ang:
  0 Cu    0.00026    0.00686    0.04729
  1 Cu    0.00652   -0.00609    0.05185
  2 Cu   -0.00731   -0.00272    0.04473
  3 Cu   -0.00351   -0.00480    0.05430
  4 Cu    0.00970   -0.01030   -0.01246
  5 Cu    0.00372    0.02910   -0.01944
  6 Cu    0.01296   -0.00365   -0.02654
  7 Cu    0.00914    0.02371   -0.00451
  8 Cu    0.00851    0.01055    0.00897
  9 Cu    0.00545    0.00670    0.01163
 10 Cu   -0.00091    0.00845    0.00231
 11 Cu   -0.00747    0.00693    0.01186
 12 Cu    0.00733    0.01772   -0.01231
 13 Cu   -0.01766    0.03020    0.05190
 14 Cu   -0.00580    0.06308    0.02863
 15 Cu    0.00579    0.02273    0.04021
 16 Cu   -0.00405    0.00536    0.04836
 17 Cu    0.00160    0.01108    0.04120
 18 Cu   -0.00003    0.00394    0.05101
 19 Cu    0.00924    0.00010    0.04250
 20 Cu    0.00557   -0.00400   -0.01379
 21 Cu   -0.00131    0.02782   -0.03383
 22 Cu   -0.00184    0.01630   -0.00015
 23 Cu   -0.00064   -0.00809    0.02013
 24 Cu   -0.00148    0.00774   -0.00165
 25 Cu    0.00084    0.00602   -0.00192
 26 Cu   -0.00081    0.00375    0.00276
 27 Cu   -0.00220    0.01807   -0.00047
 28 Cu   -0.00871    0.01824    0.00136
 29 Cu   -0.00075    0.01068   -0.00713
 30 Cu    0.00805   -0.00087    0.04654
 31 Cu   -0.00184   -0.00979    0.02890
 32 Cu    0.00325    0.03598    0.08216
 33 Cu   -0.00543    0.00102   -0.03693
 34 Cu   -0.01242    0.01211    0.01349
 35 Cu   -0.00268    0.00230   -0.00439
 36 Cu   -0.01186    0.01577   -0.01220
 37 Cu   -0.00324    0.01327    0.00079
 38 Cu    0.00516    0.00767    0.04814
 39 Cu   -0.00988   -0.00003    0.04326
 40 Cu   -0.00055    0.00539   -0.02495
 41 Cu    0.01235   -0.02476   -0.00176
 42 Cu    0.01902    0.02650   -0.04518
 43 Cu   -0.00322    0.00722   -0.00249
 44 Cu   -0.00196    0.00779   -0.00193
 45 Cu   -0.00210    0.01119   -0.00833
 46 Cu   -0.00230    0.01021   -0.00857
 47 Cu    0.00299    0.01477    0.00129
 48 H    -0.00782   -0.00522    0.00411
 49 H    -0.00115   -0.00595    0.00767
 50 H     0.00202   -0.01472    0.00166
 51 H     0.01874    0.01406    0.04637
 52 H     0.02711   -0.43055   -0.42085
 53 H    -0.01501    0.00350    0.00482
 54 H    -0.01134    0.00744    0.01173
 55 H     0.00974   -0.01038   -0.00309
 56 H    -0.01672    0.07029    0.02361
 57 H     0.00115    0.00004    0.00443
 58 H    -0.00490    0.00355    0.00030
 59 H    -0.00335    0.00519    0.00145
 60 H    -0.00645   -0.00475    0.00013
 61 H    -0.00723   -0.01434    0.00761
 62 H     0.00089   -0.00522    0.00918
 63 H    -0.01551   -0.02308    0.02093
 64 H     0.00060   -0.01315    0.00666
 65 O    -0.00204    0.00551   -0.02437
 66 O     0.01308    0.08781    0.08072
 67 O    -0.00451   -0.00404   -0.00187
 68 O     0.02141   -0.03122    0.04072
 69 O    -0.00261    0.00860   -0.00897
 70 O     0.00429   -0.00613   -0.01764
 71 O    -0.02103    0.00755    0.00393
 72 O     0.01725    0.00355   -0.01446

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       O  H       |  
 |   HH    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     1.188828    1.505270   14.213546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455543    3.716592   14.189425    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741924    1.500466   14.210261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029091    3.716812   14.193965    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332471    4.478590   16.289437    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009929    2.283544   16.390668    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745807    4.472303   16.335194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483849    2.282773   16.381072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741276    5.931217   14.213030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028059    8.172265   14.190606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308382    5.942385   14.200991    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594812    8.175049   14.191566    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604086    6.710087   16.288150    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310707    8.938732   16.293250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034480    6.707894   16.282926    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294185    1.502551   14.218014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594838    3.715386   14.192556    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162944    4.480182   16.270416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603123    2.245570   16.284924    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173569    5.944780   14.192470    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456509    8.172565   14.184950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744940    8.921378   16.272647    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454156    6.706223   16.279919    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181905    8.936941   16.274774    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297315    1.231552   20.065065    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125456    2.090169   19.075800    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836994    2.125321   20.860691    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898604    4.235401   19.769893    ( 0.0000,  0.0000,  0.0000)
  52 H      3.786464    3.470510   17.630472    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661151    3.565846   20.079499    ( 0.0000,  0.0000,  0.0000)
  54 H      0.879587    4.708122   19.031923    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489641    1.312582   20.752986    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229555    3.388684   20.095428    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436443    5.894917   20.815895    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717820    6.617310   20.957225    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808273    8.685829   20.047723    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014884    8.771065   19.032695    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605315    7.845276   20.438563    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974501    8.478594   18.976817    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686828    5.592637   20.339769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589153    7.167918   20.565377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479131    2.110634   20.000226    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875305    4.184339   19.542422    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102111    8.686545   19.935705    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858519    2.197911   21.037613    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015969    6.766064   21.069042    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827265    8.703552   20.000075    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123589    4.464013   19.958889    ( 0.0000,  0.0000,  0.0000)
  72 O      5.114353    6.359867   20.825810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:07:48  -4.73   +inf  -266.080056    3             
iter:   2  20:08:51  -5.43  -3.63  -266.079386    3             
iter:   3  20:09:54  -6.23  -3.74  -266.078593    2             
iter:   4  20:10:57  -5.67  -4.10  -266.078423    3             
iter:   5  20:12:00  -6.22  -4.26  -266.078402    2             
iter:   6  20:13:04  -6.77  -4.48  -266.078338    2             
iter:   7  20:14:07  -6.26  -4.53  -266.078347    2             
iter:   8  20:15:10  -7.54  -4.72  -266.078351    2             

Converged after 8 iterations.

Dipole moment: (31.079207, 25.225491, -0.956606) |e|*Ang

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

Kinetic:       -613.075276
Potential:     +459.934837
External:        +0.000000
XC:            -123.561523
Entropy (-ST):   -0.547203
Local:          +10.897213
--------------------------
Free energy:   -266.351953
Extrapolated:  -266.078351

Fermi level: -3.11089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38490    0.23484
  0   295     -3.28590    0.21299
  0   296     -3.24671    0.19887
  0   297     -3.13464    0.13978

  1   294     -3.50511    0.24524
  1   295     -3.38144    0.23434
  1   296     -3.33736    0.22648
  1   297     -3.22153    0.18787



Forces in eV/Ang:
  0 Cu   -0.00022    0.00667    0.04617
  1 Cu    0.00538   -0.00556    0.04951
  2 Cu   -0.00647   -0.00412    0.04519
  3 Cu   -0.00280   -0.00437    0.05193
  4 Cu    0.00934   -0.01090   -0.01241
  5 Cu    0.00365    0.02887   -0.02101
  6 Cu    0.01273   -0.00488   -0.02574
  7 Cu    0.00966    0.02371   -0.00460
  8 Cu    0.00637    0.01214    0.00875
  9 Cu    0.00612    0.00661    0.01397
 10 Cu   -0.00001    0.00846    0.00007
 11 Cu   -0.00771    0.00684    0.01385
 12 Cu    0.00860    0.01701   -0.01440
 13 Cu   -0.01481    0.02842    0.04738
 14 Cu   -0.00763    0.06833    0.02080
 15 Cu    0.00220    0.02265    0.03671
 16 Cu   -0.00332    0.00684    0.04531
 17 Cu    0.00205    0.00989    0.04099
 18 Cu   -0.00041    0.00417    0.04729
 19 Cu    0.00984   -0.00052    0.04105
 20 Cu    0.00635   -0.00348   -0.01560
 21 Cu   -0.00077    0.02876   -0.03437
 22 Cu   -0.00185    0.01770   -0.00265
 23 Cu   -0.00044   -0.01036    0.02264
 24 Cu   -0.00177    0.00780   -0.00366
 25 Cu   -0.00145    0.00532   -0.00435
 26 Cu   -0.00225    0.00834    0.00002
 27 Cu   -0.00218    0.01920   -0.00126
 28 Cu   -0.00723    0.01753   -0.00035
 29 Cu   -0.00264    0.01115   -0.00654
 30 Cu    0.00770   -0.00214    0.04728
 31 Cu   -0.00143   -0.00861    0.02764
 32 Cu    0.00247    0.03514    0.08354
 33 Cu   -0.00538    0.00084   -0.03691
 34 Cu   -0.01150    0.01300    0.01276
 35 Cu   -0.00249    0.00002   -0.00528
 36 Cu   -0.01082    0.01430   -0.01299
 37 Cu   -0.00210    0.01204   -0.00213
 38 Cu    0.00483    0.00911    0.04523
 39 Cu   -0.01091   -0.00066    0.04175
 40 Cu   -0.00156    0.00576   -0.02782
 41 Cu    0.01226   -0.02387   -0.00245
 42 Cu    0.01819    0.02710   -0.04639
 43 Cu   -0.00085    0.00545   -0.00483
 44 Cu   -0.00018    0.00702   -0.00403
 45 Cu   -0.00124    0.00630   -0.01086
 46 Cu    0.00013    0.00929   -0.00716
 47 Cu    0.00053    0.01467   -0.00008
 48 H    -0.00046   -0.01616    0.00563
 49 H     0.01519   -0.00523    0.04268
 50 H    -0.00260   -0.01670    0.00677
 51 H     0.01747    0.01402    0.04349
 52 H     0.02930   -0.42916   -0.42704
 53 H    -0.01408    0.00640    0.00520
 54 H    -0.01241    0.00900    0.00487
 55 H     0.00826   -0.02013    0.00086
 56 H    -0.01505    0.07252    0.02396
 57 H     0.00310   -0.00394    0.00337
 58 H    -0.00279    0.00407    0.00120
 59 H    -0.00288    0.00504    0.00081
 60 H    -0.00760   -0.00623   -0.00324
 61 H    -0.00650   -0.01396    0.00706
 62 H     0.00052   -0.00560    0.00818
 63 H    -0.01501   -0.02147    0.02240
 64 H    -0.00330   -0.00965    0.00555
 65 O    -0.02379    0.01682   -0.06176
 66 O     0.00884    0.09713    0.08543
 67 O    -0.00345   -0.00523    0.00028
 68 O     0.02909   -0.02281    0.02933
 69 O    -0.00964    0.01321   -0.00806
 70 O     0.00223   -0.00651   -0.01611
 71 O    -0.01872    0.00209    0.01029
 72 O     0.02060   -0.00694   -0.01718

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       O  H       |  
 |   HH    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     1.188642    1.505411   14.213570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455630    3.716944   14.189541    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741857    1.500759   14.210077    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028624    3.717060   14.193811    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331998    4.479010   16.288999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008960    2.284771   16.392139    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745366    4.472359   16.337899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483024    2.282719   16.380573    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741096    5.931110   14.213216    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027949    8.172688   14.190659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308220    5.942547   14.200995    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594644    8.175077   14.191761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603730    6.710499   16.288434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310169    8.939506   16.293515    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033791    6.708076   16.282501    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293790    1.502777   14.218455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594477    3.715318   14.192453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162620    4.480502   16.269896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602743    2.245952   16.285016    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173325    5.945003   14.192353    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456281    8.173000   14.184977    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744703    8.921944   16.272560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454185    6.706137   16.279501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181629    8.937321   16.275069    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295949    1.231321   20.065592    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125878    2.090161   19.075102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836188    2.126153   20.856135    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899664    4.232733   19.770434    ( 0.0000,  0.0000,  0.0000)
  52 H      3.793341    3.463042   17.628959    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661065    3.565975   20.079408    ( 0.0000,  0.0000,  0.0000)
  54 H      0.880534    4.708369   19.032110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488762    1.313593   20.748126    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229829    3.385437   20.096329    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436402    5.894516   20.815761    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717911    6.617179   20.957231    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808347    8.686642   20.047841    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014902    8.771140   19.032527    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605471    7.845278   20.438466    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974863    8.478818   18.976916    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686773    5.592521   20.339336    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588598    7.167955   20.564951    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478203    2.110679   19.999708    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875903    4.180897   19.542184    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102029    8.686696   19.935771    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858493    2.197047   21.037955    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015957    6.765795   21.068874    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827446    8.704178   19.999765    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123736    4.464010   19.959120    ( 0.0000,  0.0000,  0.0000)
  72 O      5.113429    6.359921   20.825823    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:00  -4.50   +inf  -266.086449    3             
iter:   2  20:21:03  -5.02  -3.47  -266.084359    3             
iter:   3  20:22:07  -5.72  -3.54  -266.082469    2             
iter:   4  20:23:10  -5.56  -4.00  -266.082056    3             
iter:   5  20:24:13  -5.75  -4.18  -266.082086    2             
iter:   6  20:25:17  -6.50  -4.28  -266.081949    2             
iter:   7  20:26:20  -6.04  -4.47  -266.081984    2             
iter:   8  20:27:23  -7.39  -4.64  -266.081990    2             
iter:   9  20:28:26  -6.51  -4.64  -266.081937    2             
iter:  10  20:29:30  -8.16  -4.93  -266.081935    2             

Converged after 10 iterations.

Dipole moment: (31.104527, 25.163966, -0.959677) |e|*Ang

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

Kinetic:       -613.030250
Potential:     +459.891054
External:        +0.000000
XC:            -123.571012
Entropy (-ST):   -0.547153
Local:          +10.901849
--------------------------
Free energy:   -266.355512
Extrapolated:  -266.081935

Fermi level: -3.11293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38711    0.23486
  0   295     -3.28789    0.21298
  0   296     -3.24876    0.19887
  0   297     -3.13667    0.13977

  1   294     -3.50725    0.24525
  1   295     -3.38353    0.23435
  1   296     -3.33952    0.22650
  1   297     -3.22405    0.18809



Forces in eV/Ang:
  0 Cu   -0.00010    0.00687    0.04651
  1 Cu    0.00605   -0.00574    0.05058
  2 Cu   -0.00670   -0.00351    0.04436
  3 Cu   -0.00307   -0.00459    0.05310
  4 Cu    0.00876   -0.01006   -0.01366
  5 Cu    0.00347    0.02922   -0.02071
  6 Cu    0.01260   -0.00479   -0.02647
  7 Cu    0.00970    0.02395   -0.00532
  8 Cu    0.00724    0.01149    0.00785
  9 Cu    0.00489    0.00534    0.01552
 10 Cu   -0.00152    0.00855    0.00286
 11 Cu   -0.00707    0.00666    0.01806
 12 Cu    0.00619    0.01598   -0.00917
 13 Cu   -0.01918    0.02862    0.05741
 14 Cu   -0.00435    0.06560    0.02083
 15 Cu    0.00690    0.01927    0.04140
 16 Cu   -0.00363    0.00595    0.04665
 17 Cu    0.00196    0.01042    0.04061
 18 Cu   -0.00022    0.00403    0.04912
 19 Cu    0.00960   -0.00034    0.04147
 20 Cu    0.00577   -0.00349   -0.01413
 21 Cu   -0.00136    0.02877   -0.03448
 22 Cu   -0.00213    0.01705   -0.00145
 23 Cu   -0.00052   -0.00879    0.02207
 24 Cu   -0.00260    0.00572   -0.00327
 25 Cu    0.00019    0.00617   -0.00390
 26 Cu   -0.00131    0.00734    0.00135
 27 Cu   -0.00292    0.01909   -0.00253
 28 Cu   -0.00868    0.01710    0.00238
 29 Cu    0.00113    0.01151   -0.00327
 30 Cu    0.00781   -0.00138    0.04624
 31 Cu   -0.00181   -0.00893    0.02819
 32 Cu    0.00219    0.03589    0.08426
 33 Cu   -0.00525    0.00143   -0.03612
 34 Cu   -0.01185    0.01381    0.01255
 35 Cu   -0.00212    0.00288   -0.00581
 36 Cu   -0.01261    0.01409   -0.01064
 37 Cu   -0.00453    0.01329    0.00054
 38 Cu    0.00497    0.00839    0.04619
 39 Cu   -0.01055   -0.00039    0.04203
 40 Cu   -0.00117    0.00613   -0.02600
 41 Cu    0.01205   -0.02423   -0.00064
 42 Cu    0.01865    0.02670   -0.04559
 43 Cu   -0.00287    0.00672   -0.00433
 44 Cu   -0.00074    0.00595   -0.00294
 45 Cu   -0.00240    0.01057   -0.00606
 46 Cu   -0.00343    0.01229   -0.00582
 47 Cu    0.00180    0.01326    0.00048
 48 H     0.00028   -0.01303    0.00383
 49 H     0.01150   -0.00560    0.02902
 50 H     0.00359   -0.02057    0.01681
 51 H     0.00922    0.01808    0.04054
 52 H     0.03052   -0.42803   -0.43307
 53 H    -0.01421    0.00782    0.00521
 54 H    -0.01416    0.00888    0.00152
 55 H     0.01137   -0.02417    0.01499
 56 H    -0.01215    0.07905    0.02324
 57 H     0.00176   -0.00117    0.00429
 58 H    -0.00509    0.00428    0.00123
 59 H     0.00080    0.00420   -0.00063
 60 H    -0.00777   -0.00688   -0.01320
 61 H    -0.00687   -0.01407    0.00703
 62 H    -0.00088   -0.00664    0.00394
 63 H    -0.01543   -0.02147    0.02360
 64 H    -0.00483   -0.00856    0.00550
 65 O    -0.01638    0.01667   -0.05027
 66 O     0.01856    0.09815    0.08800
 67 O    -0.00288   -0.00178    0.00703
 68 O     0.02460   -0.03169    0.03437
 69 O    -0.00593    0.01221   -0.00815
 70 O    -0.00372   -0.00769   -0.00837
 71 O    -0.01730   -0.00203    0.01594
 72 O     0.02556   -0.01241   -0.01747

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       O  H       |  
 |   HH    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     1.188444    1.505631   14.213586    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455818    3.717372   14.189935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741765    1.501151   14.209917    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028001    3.717397   14.193973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331437    4.479507   16.288555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007874    2.286078   16.394008    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744854    4.472526   16.341545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482025    2.282522   16.380087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740892    5.930833   14.213697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027784    8.173140   14.190715    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308051    5.942761   14.200957    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594442    8.175161   14.191998    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603317    6.711026   16.288745    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309526    8.940391   16.293891    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033028    6.708253   16.282069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293300    1.503127   14.218973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594073    3.715286   14.192299    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162220    4.480881   16.269344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602263    2.246457   16.285189    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173033    5.945286   14.192192    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456041    8.173463   14.185013    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744417    8.922632   16.272495    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454216    6.706049   16.279081    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181302    8.937729   16.275429    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294341    1.230980   20.066250    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126781    2.090196   19.074525    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835168    2.127136   20.850960    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900664    4.229370   19.770486    ( 0.0000,  0.0000,  0.0000)
  52 H      3.801422    3.454276   17.627308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661005    3.566195   20.079332    ( 0.0000,  0.0000,  0.0000)
  54 H      0.881624    4.708676   19.032231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487701    1.314675   20.742766    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230134    3.381679   20.096873    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436359    5.893991   20.815620    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717974    6.616993   20.957276    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808497    8.687619   20.047952    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014832    8.771106   19.032139    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605689    7.845362   20.438309    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975291    8.479132   18.977023    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686698    5.592355   20.338600    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587806    7.167922   20.564447    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476782    2.111005   19.998464    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876584    4.177009   19.541653    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101947    8.686947   19.935930    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858516    2.196187   21.038176    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015810    6.765535   21.068634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827654    8.704907   19.999349    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124132    4.463830   19.959461    ( 0.0000,  0.0000,  0.0000)
  72 O      5.112409    6.359726   20.825667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:14  -4.58   +inf  -266.087253    3             
iter:   2  20:33:17  -5.64  -3.70  -266.086510    3             
iter:   3  20:34:20  -6.10  -3.77  -266.086302    2             
iter:   4  20:35:24  -6.10  -3.93  -266.086105    3             
iter:   5  20:36:27  -6.01  -4.12  -266.085971    2             
iter:   6  20:37:30  -6.50  -4.25  -266.085939    2             
iter:   7  20:38:34  -6.59  -4.45  -266.085974    2             
iter:   8  20:39:37  -7.26  -4.60  -266.085973    2             
iter:   9  20:40:40  -6.92  -4.58  -266.085942    2             
iter:  10  20:41:43  -8.10  -4.81  -266.085947    2             

Converged after 10 iterations.

Dipole moment: (31.142000, 25.094021, -0.962053) |e|*Ang

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

Kinetic:       -613.033834
Potential:     +459.894115
External:        +0.000000
XC:            -123.575013
Entropy (-ST):   -0.547102
Local:          +10.902337
--------------------------
Free energy:   -266.359498
Extrapolated:  -266.085947

Fermi level: -3.11474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38901    0.23488
  0   295     -3.28971    0.21298
  0   296     -3.25059    0.19888
  0   297     -3.13844    0.13974

  1   294     -3.50913    0.24525
  1   295     -3.38538    0.23435
  1   296     -3.34148    0.22654
  1   297     -3.22639    0.18833



Forces in eV/Ang:
  0 Cu   -0.00013    0.00711    0.04624
  1 Cu    0.00621   -0.00584    0.05014
  2 Cu   -0.00656   -0.00325    0.04393
  3 Cu   -0.00303   -0.00469    0.05282
  4 Cu    0.00822   -0.00936   -0.01388
  5 Cu    0.00315    0.02930   -0.02125
  6 Cu    0.01222   -0.00519   -0.02618
  7 Cu    0.01016    0.02411   -0.00582
  8 Cu    0.00656    0.01108    0.00759
  9 Cu    0.00297    0.00483    0.01670
 10 Cu   -0.00195    0.00731    0.00312
 11 Cu   -0.00521    0.00652    0.01983
 12 Cu    0.00793    0.01686   -0.00685
 13 Cu   -0.01982    0.02754    0.05900
 14 Cu   -0.00447    0.06765    0.01460
 15 Cu    0.00713    0.01817    0.04162
 16 Cu   -0.00356    0.00552    0.04638
 17 Cu    0.00199    0.01037    0.04057
 18 Cu   -0.00016    0.00379    0.04874
 19 Cu    0.00959   -0.00034    0.04114
 20 Cu    0.00570   -0.00306   -0.01350
 21 Cu   -0.00176    0.02909   -0.03384
 22 Cu   -0.00233    0.01716   -0.00135
 23 Cu   -0.00064   -0.00730    0.02218
 24 Cu   -0.00277    0.00390   -0.00303
 25 Cu    0.00095    0.00678   -0.00340
 26 Cu   -0.00119    0.00796    0.00182
 27 Cu   -0.00279    0.01878   -0.00300
 28 Cu   -0.00758    0.01459    0.00217
 29 Cu    0.00413    0.01296   -0.00065
 30 Cu    0.00772   -0.00097    0.04574
 31 Cu   -0.00201   -0.00884    0.02799
 32 Cu    0.00159    0.03621    0.08542
 33 Cu   -0.00501    0.00189   -0.03535
 34 Cu   -0.01121    0.01373    0.01216
 35 Cu   -0.00167    0.00447   -0.00569
 36 Cu   -0.01432    0.01479   -0.00851
 37 Cu   -0.00447    0.01315   -0.00010
 38 Cu    0.00486    0.00815    0.04574
 39 Cu   -0.01056   -0.00024    0.04168
 40 Cu   -0.00139    0.00675   -0.02545
 41 Cu    0.01186   -0.02459    0.00122
 42 Cu    0.01880    0.02659   -0.04455
 43 Cu   -0.00331    0.00710   -0.00346
 44 Cu   -0.00071    0.00410   -0.00242
 45 Cu   -0.00279    0.00798   -0.00546
 46 Cu   -0.00631    0.01385   -0.00351
 47 Cu    0.00067    0.01078    0.00012
 48 H    -0.00910    0.00405    0.00008
 49 H    -0.00888   -0.00711   -0.03099
 50 H     0.01522   -0.02390    0.02078
 51 H     0.00630    0.02038    0.03816
 52 H     0.03328   -0.42750   -0.43980
 53 H    -0.01720    0.00509    0.00537
 54 H    -0.01228    0.00643    0.00805
 55 H     0.01683   -0.02162    0.02639
 56 H    -0.00914    0.08440    0.02414
 57 H    -0.00232    0.00641    0.00658
 58 H    -0.00985    0.00383    0.00041
 59 H     0.00317    0.00372   -0.00165
 60 H    -0.00814   -0.00820   -0.02038
 61 H    -0.00811   -0.01463    0.00764
 62 H    -0.00169   -0.00671    0.00247
 63 H    -0.01772   -0.02503    0.02291
 64 H    -0.00259   -0.01361    0.00703
 65 O     0.02147   -0.00209    0.01714
 66 O     0.01759    0.10357    0.09153
 67 O    -0.00264    0.00106    0.00935
 68 O     0.00923   -0.03964    0.02737
 69 O     0.00257    0.00539   -0.00976
 70 O    -0.00805   -0.00918   -0.00309
 71 O    -0.01693    0.00386    0.00804
 72 O     0.02531   -0.00792   -0.01873

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.188221    1.505956   14.213587    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456123    3.717899   14.190760    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741632    1.501657   14.209800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027193    3.717859   14.194637    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330793    4.480122   16.288156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006638    2.287447   16.396436    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744251    4.472866   16.346469    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480801    2.282105   16.379649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740655    5.930335   14.214618    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027540    8.173592   14.190780    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307893    5.943058   14.200869    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594198    8.175336   14.192301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602836    6.711705   16.289084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308770    8.941367   16.294415    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032226    6.708437   16.281682    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292697    1.503647   14.219581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593626    3.715338   14.192079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161695    4.481354   16.268797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601656    2.247128   16.285459    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172672    5.945659   14.191986    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455791    8.173921   14.185072    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744061    8.923435   16.272470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454201    6.705980   16.278709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180890    8.938126   16.275867    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292219    1.230825   20.067027    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127993    2.090270   19.072952    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834063    2.128287   20.845055    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901480    4.225068   19.769701    ( 0.0000,  0.0000,  0.0000)
  52 H      3.811062    3.443899   17.625503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660940    3.566488   20.079279    ( 0.0000,  0.0000,  0.0000)
  54 H      0.882925    4.709028   19.032381    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486496    1.315929   20.737017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230517    3.377331   20.096824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436232    5.893444   20.815521    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717903    6.616706   20.957353    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808810    8.688812   20.048038    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014631    8.770881   19.031293    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605972    7.845570   20.438072    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975797    8.479581   18.977113    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686563    5.592067   20.337388    ( 0.0000,  0.0000,  0.0000)
  64 H      4.586711    7.167687   20.563858    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475401    2.111374   19.997497    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877320    4.172596   19.540648    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101873    8.687406   19.936268    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858304    2.195227   21.038137    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015637    6.765146   21.068259    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827812    8.705746   19.998903    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124898    4.463514   19.959801    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111225    6.359221   20.825250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:28  -4.42   +inf  -266.092301    3             
iter:   2  20:45:31  -5.52  -3.63  -266.091145    3             
iter:   3  20:46:34  -5.90  -3.71  -266.090875    3             
iter:   4  20:47:37  -5.93  -3.85  -266.090589    3             
iter:   5  20:48:41  -5.87  -4.05  -266.090448    2             
iter:   6  20:49:44  -6.37  -4.18  -266.090387    2             
iter:   7  20:50:47  -6.49  -4.39  -266.090420    2             
iter:   8  20:51:51  -7.16  -4.54  -266.090421    2             
iter:   9  20:52:54  -6.91  -4.52  -266.090385    2             
iter:  10  20:53:57  -7.89  -4.74  -266.090392    2             

Converged after 10 iterations.

Dipole moment: (31.188140, 25.019623, -0.964806) |e|*Ang

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

Kinetic:       -613.068677
Potential:     +459.912756
External:        +0.000000
XC:            -123.562301
Entropy (-ST):   -0.547065
Local:          +10.901362
--------------------------
Free energy:   -266.363924
Extrapolated:  -266.090392

Fermi level: -3.11681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39111    0.23488
  0   295     -3.29180    0.21298
  0   296     -3.25273    0.19891
  0   297     -3.14050    0.13973

  1   294     -3.51122    0.24525
  1   295     -3.38746    0.23435
  1   296     -3.34371    0.22657
  1   297     -3.22908    0.18862



Forces in eV/Ang:
  0 Cu   -0.00027    0.00730    0.04632
  1 Cu    0.00624   -0.00584    0.05002
  2 Cu   -0.00626   -0.00314    0.04382
  3 Cu   -0.00291   -0.00473    0.05283
  4 Cu    0.00766   -0.00827   -0.01305
  5 Cu    0.00291    0.02938   -0.02168
  6 Cu    0.01124   -0.00529   -0.02511
  7 Cu    0.01051    0.02432   -0.00606
  8 Cu    0.00594    0.01060    0.00751
  9 Cu    0.00088    0.00354    0.01710
 10 Cu   -0.00195    0.00600    0.00380
 11 Cu   -0.00291    0.00530    0.02038
 12 Cu    0.00916    0.01735   -0.00474
 13 Cu   -0.02147    0.02680    0.05995
 14 Cu   -0.00494    0.06868    0.00572
 15 Cu    0.00835    0.01804    0.04092
 16 Cu   -0.00340    0.00524    0.04642
 17 Cu    0.00209    0.01014    0.04084
 18 Cu   -0.00015    0.00358    0.04868
 19 Cu    0.00964   -0.00046    0.04115
 20 Cu    0.00569   -0.00254   -0.01313
 21 Cu   -0.00246    0.02916   -0.03243
 22 Cu   -0.00253    0.01741   -0.00188
 23 Cu   -0.00065   -0.00510    0.02076
 24 Cu   -0.00299    0.00295   -0.00266
 25 Cu    0.00108    0.00689   -0.00299
 26 Cu   -0.00128    0.00927    0.00142
 27 Cu   -0.00274    0.01788   -0.00378
 28 Cu   -0.00727    0.01284    0.00123
 29 Cu    0.00646    0.01482    0.00209
 30 Cu    0.00756   -0.00067    0.04555
 31 Cu   -0.00217   -0.00853    0.02815
 32 Cu    0.00091    0.03655    0.08672
 33 Cu   -0.00427    0.00269   -0.03407
 34 Cu   -0.01102    0.01350    0.01203
 35 Cu   -0.00159    0.00550   -0.00533
 36 Cu   -0.01496    0.01482   -0.00632
 37 Cu   -0.00441    0.01257   -0.00048
 38 Cu    0.00473    0.00804    0.04550
 39 Cu   -0.01068   -0.00018    0.04166
 40 Cu   -0.00167    0.00750   -0.02522
 41 Cu    0.01157   -0.02541    0.00354
 42 Cu    0.01921    0.02624   -0.04286
 43 Cu   -0.00328    0.00700   -0.00292
 44 Cu   -0.00044    0.00299   -0.00221
 45 Cu   -0.00303    0.00533   -0.00517
 46 Cu   -0.00866    0.01525   -0.00067
 47 Cu    0.00018    0.00905   -0.00061
 48 H    -0.01068    0.01030   -0.00192
 49 H    -0.01277   -0.00695   -0.04754
 50 H     0.01752   -0.02708    0.02710
 51 H     0.00793    0.02327    0.03557
 52 H     0.03644   -0.42697   -0.44658
 53 H    -0.01954    0.00212    0.00569
 54 H    -0.00994    0.00333    0.01701
 55 H     0.01999   -0.02640    0.03636
 56 H    -0.00582    0.08978    0.02657
 57 H    -0.00401    0.00923    0.00760
 58 H    -0.01119    0.00343   -0.00059
 59 H    -0.00144    0.00292   -0.00188
 60 H    -0.01142   -0.01074   -0.01118
 61 H    -0.00894   -0.01442    0.00846
 62 H    -0.00141   -0.00462    0.00938
 63 H    -0.02126   -0.03137    0.02131
 64 H     0.00237   -0.02222    0.00983
 65 O     0.03002   -0.00921    0.03011
 66 O     0.01219    0.10992    0.09609
 67 O    -0.00434   -0.00029    0.00249
 68 O     0.00916   -0.04052    0.02374
 69 O     0.00430    0.00420   -0.00912
 70 O    -0.00121   -0.01117   -0.01598
 71 O    -0.01836    0.00995   -0.00170
 72 O     0.02362    0.00318   -0.01845

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       O  H       |  
 |   HH    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     1.187966    1.506385   14.213570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456516    3.718505   14.192062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741457    1.502252   14.209740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026238    3.718431   14.195859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330089    4.480865   16.287853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005241    2.288833   16.399435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743555    4.473386   16.352621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479378    2.281457   16.379268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740388    5.929636   14.215990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027208    8.174016   14.190862    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307755    5.943442   14.200732    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593911    8.175638   14.192663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602295    6.712518   16.289429    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307912    8.942390   16.295068    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031436    6.708655   16.281401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291986    1.504341   14.220274    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593143    3.715500   14.191798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161038    4.481925   16.268310    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600924    2.247956   16.285816    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172246    5.946123   14.191746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455542    8.174346   14.185160    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743631    8.924299   16.272488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454098    6.705955   16.278454    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180384    8.938474   16.276365    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289528    1.231000   20.067893    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129484    2.090402   19.070005    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832905    2.129570   20.838575    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902089    4.219826   19.767883    ( 0.0000,  0.0000,  0.0000)
  52 H      3.822229    3.432079   17.623595    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660837    3.566798   20.079254    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884464    4.709371   19.032734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485212    1.317285   20.731153    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231024    3.372489   20.096107    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435984    5.892930   20.815498    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717662    6.616289   20.957438    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809213    8.690212   20.048096    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014229    8.770387   19.030143    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606309    7.845934   20.437761    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976390    8.480222   18.977319    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686301    5.591540   20.335605    ( 0.0000,  0.0000,  0.0000)
  64 H      4.585382    7.167062   20.563228    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474229    2.111661   19.997065    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877961    4.167727   19.539074    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101777    8.688067   19.936665    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857837    2.194187   21.037811    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015468    6.764590   21.067755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828059    8.706655   19.998175    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126039    4.463170   19.959944    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109809    6.358577   20.824574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:56:41  -4.28   +inf  -266.098088    3             
iter:   2  20:57:44  -5.28  -3.51  -266.096364    3             
iter:   3  20:58:48  -5.76  -3.60  -266.095841    3             
iter:   4  20:59:51  -5.83  -3.76  -266.095452    3             
iter:   5  21:00:54  -5.72  -3.97  -266.095269    2             
iter:   6  21:01:58  -6.33  -4.10  -266.095181    2             
iter:   7  21:03:01  -6.32  -4.31  -266.095222    2             
iter:   8  21:04:04  -7.06  -4.47  -266.095228    2             
iter:   9  21:05:08  -6.75  -4.45  -266.095182    2             
iter:  10  21:06:11  -7.89  -4.69  -266.095189    2             

Converged after 10 iterations.

Dipole moment: (31.242062, 24.946237, -0.967674) |e|*Ang

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

Kinetic:       -613.162256
Potential:     +459.974082
External:        +0.000000
XC:            -123.534769
Entropy (-ST):   -0.547035
Local:          +10.901271
--------------------------
Free energy:   -266.368707
Extrapolated:  -266.095189

Fermi level: -3.11896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39323    0.23487
  0   295     -3.29398    0.21299
  0   296     -3.25501    0.19896
  0   297     -3.14263    0.13973

  1   294     -3.51335    0.24525
  1   295     -3.38960    0.23435
  1   296     -3.34604    0.22661
  1   297     -3.23193    0.18894



Forces in eV/Ang:
  0 Cu   -0.00042    0.00733    0.04649
  1 Cu    0.00625   -0.00579    0.05006
  2 Cu   -0.00588   -0.00317    0.04377
  3 Cu   -0.00275   -0.00474    0.05298
  4 Cu    0.00716   -0.00674   -0.01083
  5 Cu    0.00274    0.02943   -0.02177
  6 Cu    0.00973   -0.00517   -0.02301
  7 Cu    0.01087    0.02457   -0.00578
  8 Cu    0.00506    0.00984    0.00761
  9 Cu   -0.00185    0.00207    0.01600
 10 Cu   -0.00189    0.00412    0.00400
 11 Cu   -0.00004    0.00380    0.01873
 12 Cu    0.01036    0.01790   -0.00250
 13 Cu   -0.02355    0.02665    0.06108
 14 Cu   -0.00544    0.06906   -0.00525
 15 Cu    0.01000    0.01842    0.03998
 16 Cu   -0.00323    0.00508    0.04656
 17 Cu    0.00223    0.00984    0.04117
 18 Cu   -0.00016    0.00352    0.04874
 19 Cu    0.00963   -0.00061    0.04124
 20 Cu    0.00561   -0.00185   -0.01261
 21 Cu   -0.00351    0.02893   -0.02974
 22 Cu   -0.00278    0.01776   -0.00256
 23 Cu   -0.00064   -0.00196    0.01795
 24 Cu   -0.00284    0.00238   -0.00219
 25 Cu    0.00091    0.00679   -0.00223
 26 Cu   -0.00153    0.01064    0.00072
 27 Cu   -0.00258    0.01677   -0.00465
 28 Cu   -0.00666    0.01106   -0.00016
 29 Cu    0.00843    0.01696    0.00482
 30 Cu    0.00734   -0.00049    0.04544
 31 Cu   -0.00234   -0.00814    0.02853
 32 Cu    0.00002    0.03706    0.08847
 33 Cu   -0.00318    0.00379   -0.03194
 34 Cu   -0.01062    0.01260    0.01167
 35 Cu   -0.00153    0.00622   -0.00470
 36 Cu   -0.01529    0.01505   -0.00468
 37 Cu   -0.00389    0.01123   -0.00083
 38 Cu    0.00461    0.00808    0.04530
 39 Cu   -0.01077   -0.00015    0.04167
 40 Cu   -0.00199    0.00838   -0.02491
 41 Cu    0.01131   -0.02668    0.00664
 42 Cu    0.01997    0.02561   -0.03997
 43 Cu   -0.00297    0.00664   -0.00206
 44 Cu   -0.00035    0.00229   -0.00199
 45 Cu   -0.00335    0.00189   -0.00527
 46 Cu   -0.01088    0.01653    0.00222
 47 Cu   -0.00041    0.00764   -0.00171
 48 H     0.00126   -0.00303   -0.00045
 49 H     0.00950   -0.00446    0.00666
 50 H     0.00938   -0.03009    0.03585
 51 H     0.00849    0.02677    0.03452
 52 H     0.03991   -0.42612   -0.45349
 53 H    -0.01794    0.00434    0.00547
 54 H    -0.01138    0.00410    0.01228
 55 H     0.01972   -0.03967    0.04305
 56 H    -0.00369    0.09566    0.02960
 57 H    -0.00118    0.00354    0.00608
 58 H    -0.00719    0.00355   -0.00145
 59 H    -0.00553    0.00202   -0.00209
 60 H    -0.01396   -0.01290   -0.00416
 61 H    -0.00855   -0.01292    0.00859
 62 H    -0.00145   -0.00307    0.01355
 63 H    -0.02197   -0.03228    0.02375
 64 H     0.00236   -0.02237    0.00983
 65 O    -0.00470    0.00450   -0.03538
 66 O     0.00963    0.11367    0.10008
 67 O    -0.00532   -0.00466   -0.00041
 68 O     0.02394   -0.03160    0.01893
 69 O    -0.00531    0.01163   -0.00534
 70 O     0.00228   -0.01364   -0.02395
 71 O    -0.02071    0.00507    0.00444
 72 O     0.02451   -0.00184   -0.01839

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        |  
 |    O       O  H       |  
 |   HH    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     1.187651    1.506930   14.213531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456958    3.719175   14.193975    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741232    1.502911   14.209760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025169    3.719105   14.197787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329341    4.481778   16.287744    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003620    2.290191   16.403160    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742740    4.474134   16.360135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477752    2.280516   16.378956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740086    5.928749   14.217899    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026767    8.174378   14.190977    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307645    5.943937   14.200548    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593563    8.176145   14.193081    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601689    6.713470   16.289746    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306952    8.943412   16.295839    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030723    6.708958   16.281332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291153    1.505234   14.221056    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592623    3.715829   14.191455    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160215    4.482626   16.267953    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600053    2.248947   16.286261    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171749    5.946695   14.191481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455303    8.174696   14.185290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743106    8.925140   16.272547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453831    6.706013   16.278434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179746    8.938714   16.276896    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286410    1.231282   20.068917    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131938    2.090683   19.066633    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831471    2.130956   20.831684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902383    4.213433   19.764562    ( 0.0000,  0.0000,  0.0000)
  52 H      3.835260    3.418734   17.621605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660734    3.567178   20.079259    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886243    4.709732   19.033243    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483848    1.318437   20.725472    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231719    3.367194   20.094498    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435653    5.892311   20.815547    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717305    6.615685   20.957505    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809630    8.691849   20.048116    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013496    8.769464   19.028788    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606732    7.846559   20.437349    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977098    8.481170   18.977790    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685849    5.590670   20.333082    ( 0.0000,  0.0000,  0.0000)
  64 H      4.583738    7.165890   20.562539    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472456    2.112203   19.995663    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878353    4.162300   19.536601    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101626    8.688888   19.937065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857407    2.193305   21.037077    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015044    6.764003   21.067182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828530    8.707578   19.996866    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127630    4.462665   19.959968    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108070    6.357623   20.823582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:09:58  -4.11   +inf  -266.107339    3             
iter:   2  21:11:01  -4.81  -3.30  -266.103389    3             
iter:   3  21:12:05  -5.41  -3.41  -266.101263    3             
iter:   4  21:13:08  -5.65  -3.65  -266.100581    3             
iter:   5  21:14:11  -5.51  -3.88  -266.100359    2             
iter:   6  21:15:14  -6.26  -3.95  -266.100195    2             
iter:   7  21:16:18  -6.05  -4.17  -266.100244    2             
iter:   8  21:17:21  -6.88  -4.39  -266.100265    2             
iter:   9  21:18:24  -6.49  -4.33  -266.100201    2             
iter:  10  21:19:28  -7.92  -4.62  -266.100200    2             

Converged after 10 iterations.

Dipole moment: (31.317459, 24.883086, -0.969782) |e|*Ang

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

Kinetic:       -613.238429
Potential:     +460.025361
External:        +0.000000
XC:            -123.517847
Entropy (-ST):   -0.547013
Local:          +10.904221
--------------------------
Free energy:   -266.373707
Extrapolated:  -266.100200

Fermi level: -3.12045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39462    0.23486
  0   295     -3.29553    0.21301
  0   296     -3.25666    0.19903
  0   297     -3.14411    0.13972

  1   294     -3.51479    0.24525
  1   295     -3.39103    0.23434
  1   296     -3.34774    0.22665
  1   297     -3.23421    0.18931



Forces in eV/Ang:
  0 Cu   -0.00057    0.00728    0.04671
  1 Cu    0.00624   -0.00573    0.05023
  2 Cu   -0.00541   -0.00328    0.04368
  3 Cu   -0.00253   -0.00473    0.05325
  4 Cu    0.00673   -0.00455   -0.00665
  5 Cu    0.00274    0.02949   -0.02133
  6 Cu    0.00748   -0.00479   -0.01975
  7 Cu    0.01118    0.02490   -0.00488
  8 Cu    0.00406    0.00885    0.00814
  9 Cu   -0.00463    0.00054    0.01293
 10 Cu   -0.00159    0.00209    0.00372
 11 Cu    0.00295    0.00197    0.01456
 12 Cu    0.01188    0.01733    0.00032
 13 Cu   -0.02436    0.02661    0.06166
 14 Cu   -0.00589    0.06808   -0.01787
 15 Cu    0.01055    0.01927    0.03938
 16 Cu   -0.00311    0.00493    0.04678
 17 Cu    0.00238    0.00950    0.04140
 18 Cu   -0.00016    0.00355    0.04906
 19 Cu    0.00954   -0.00077    0.04142
 20 Cu    0.00534   -0.00096   -0.01185
 21 Cu   -0.00511    0.02824   -0.02545
 22 Cu   -0.00306    0.01817   -0.00334
 23 Cu   -0.00057    0.00176    0.01347
 24 Cu   -0.00234    0.00252   -0.00171
 25 Cu    0.00004    0.00632   -0.00109
 26 Cu   -0.00191    0.01180   -0.00040
 27 Cu   -0.00268    0.01553   -0.00432
 28 Cu   -0.00562    0.01086   -0.00122
 29 Cu    0.00997    0.01923    0.00780
 30 Cu    0.00704   -0.00031    0.04537
 31 Cu   -0.00257   -0.00771    0.02896
 32 Cu   -0.00111    0.03783    0.09058
 33 Cu   -0.00152    0.00528   -0.02875
 34 Cu   -0.01027    0.01118    0.01199
 35 Cu   -0.00169    0.00630   -0.00321
 36 Cu   -0.01574    0.01415   -0.00228
 37 Cu   -0.00324    0.00914   -0.00226
 38 Cu    0.00452    0.00819    0.04508
 39 Cu   -0.01079   -0.00013    0.04175
 40 Cu   -0.00226    0.00943   -0.02437
 41 Cu    0.01104   -0.02849    0.01062
 42 Cu    0.02126    0.02453   -0.03551
 43 Cu   -0.00212    0.00592   -0.00108
 44 Cu   -0.00049    0.00215   -0.00201
 45 Cu   -0.00331   -0.00122   -0.00481
 46 Cu   -0.01265    0.01743    0.00517
 47 Cu   -0.00175    0.00798   -0.00212
 48 H     0.00793   -0.00661   -0.00093
 49 H     0.01530   -0.00316    0.01897
 50 H     0.01158   -0.03381    0.04262
 51 H     0.00538    0.03124    0.03641
 52 H     0.04336   -0.42437   -0.46071
 53 H    -0.01593    0.00717    0.00464
 54 H    -0.01502    0.00699    0.00049
 55 H     0.02268   -0.04562    0.05150
 56 H    -0.00375    0.10290    0.03275
 57 H     0.00003    0.00176    0.00565
 58 H    -0.00584    0.00348   -0.00307
 59 H    -0.00086    0.00089   -0.00304
 60 H    -0.01179   -0.01331   -0.01858
 61 H    -0.00880   -0.01192    0.00893
 62 H    -0.00332   -0.00439    0.00456
 63 H    -0.02029   -0.02768    0.03026
 64 H    -0.00228   -0.01440    0.00689
 65 O    -0.01039    0.00790   -0.04424
 66 O     0.01526    0.11529    0.10609
 67 O    -0.00353   -0.00420    0.01125
 68 O     0.02266   -0.03117    0.01760
 69 O    -0.00838    0.01386   -0.00275
 70 O    -0.00984   -0.01700   -0.00545
 71 O    -0.02400   -0.00152    0.01799
 72 O     0.02704   -0.02112   -0.01819

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    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     1.187252    1.507572   14.213477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457373    3.719868   14.196446    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740966    1.503574   14.209853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024071    3.719831   14.200343    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328593    4.482843   16.287918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001786    2.291471   16.407589    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741807    4.475085   16.368707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475939    2.279295   16.378709    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739753    5.927759   14.220250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026228    8.174666   14.191137    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307547    5.944532   14.200339    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593144    8.176902   14.193520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601021    6.714525   16.290022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305927    8.944406   16.296678    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030140    6.709397   16.281564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290210    1.506292   14.221927    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592068    3.716337   14.191090    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159218    4.483434   16.267798    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599062    2.250040   16.286736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171207    5.947354   14.191217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455078    8.174955   14.185461    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742488    8.925858   16.272641    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453350    6.706172   16.278743    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178940    8.938845   16.277427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283045    1.231596   20.070091    ( 0.0000,  0.0000,  0.0000)
  49 H      7.135567    2.091161   19.063144    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829821    2.132339   20.824706    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902228    4.205971   19.759625    ( 0.0000,  0.0000,  0.0000)
  52 H      3.850086    3.404238   17.619524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660678    3.567698   20.079272    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888130    4.710199   19.033620    ( 0.0000,  0.0000,  0.0000)
  55 H      4.482527    1.319191   20.720405    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232577    3.361693   20.091976    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435273    5.891530   20.815673    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716862    6.614869   20.957503    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810186    8.693688   20.048078    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012476    8.768064   19.026855    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607240    7.847499   20.436839    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977874    8.482412   18.978309    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685239    5.589572   20.329933    ( 0.0000,  0.0000,  0.0000)
  64 H      4.581635    7.164336   20.561700    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469927    2.113105   19.993025    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878570    4.156232   19.532930    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101464    8.689889   19.937777    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856983    2.192623   21.036001    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014256    6.763441   21.066610    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828924    8.708403   19.995441    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129616    4.461812   19.960211    ( 0.0000,  0.0000,  0.0000)
  72 O      5.106018    6.355826   20.822290    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:12  -3.96   +inf  -266.115999    3             
iter:   2  21:23:15  -4.64  -3.22  -266.109797    3             
iter:   3  21:24:18  -5.23  -3.33  -266.106730    3             
iter:   4  21:25:22  -5.49  -3.57  -266.105701    3             
iter:   5  21:26:25  -5.37  -3.81  -266.105443    2             
iter:   6  21:27:28  -6.17  -3.88  -266.105212    2             
iter:   7  21:28:32  -5.88  -4.10  -266.105269    2             
iter:   8  21:29:35  -6.81  -4.32  -266.105285    2             
iter:   9  21:30:38  -6.29  -4.27  -266.105203    2             
iter:  10  21:31:41  -7.75  -4.55  -266.105201    2             

Converged after 10 iterations.

Dipole moment: (31.419612, 24.837373, -0.971016) |e|*Ang

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

Kinetic:       -613.336021
Potential:     +460.093970
External:        +0.000000
XC:            -123.495507
Entropy (-ST):   -0.547020
Local:          +10.905867
--------------------------
Free energy:   -266.378712
Extrapolated:  -266.105201

Fermi level: -3.12131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39534    0.23484
  0   295     -3.29654    0.21306
  0   296     -3.25769    0.19909
  0   297     -3.14500    0.13973

  1   294     -3.51556    0.24524
  1   295     -3.39181    0.23433
  1   296     -3.34889    0.22671
  1   297     -3.23591    0.18969



Forces in eV/Ang:
  0 Cu   -0.00074    0.00717    0.04680
  1 Cu    0.00621   -0.00567    0.05026
  2 Cu   -0.00487   -0.00343    0.04340
  3 Cu   -0.00225   -0.00473    0.05341
  4 Cu    0.00625   -0.00187   -0.00108
  5 Cu    0.00277    0.02942   -0.02075
  6 Cu    0.00475   -0.00414   -0.01589
  7 Cu    0.01142    0.02515   -0.00385
  8 Cu    0.00344    0.00748    0.00866
  9 Cu   -0.00675   -0.00079    0.00843
 10 Cu   -0.00121    0.00022    0.00358
 11 Cu    0.00536    0.00010    0.00893
 12 Cu    0.01274    0.01602    0.00216
 13 Cu   -0.02447    0.02717    0.05993
 14 Cu   -0.00604    0.06553   -0.03182
 15 Cu    0.01103    0.02108    0.03757
 16 Cu   -0.00296    0.00481    0.04686
 17 Cu    0.00257    0.00911    0.04146
 18 Cu   -0.00015    0.00359    0.04929
 19 Cu    0.00942   -0.00095    0.04145
 20 Cu    0.00505    0.00002   -0.01122
 21 Cu   -0.00709    0.02729   -0.01997
 22 Cu   -0.00332    0.01880   -0.00444
 23 Cu   -0.00047    0.00564    0.00824
 24 Cu   -0.00160    0.00313   -0.00126
 25 Cu   -0.00132    0.00558    0.00062
 26 Cu   -0.00214    0.01191   -0.00203
 27 Cu   -0.00294    0.01373   -0.00411
 28 Cu   -0.00492    0.01173   -0.00306
 29 Cu    0.01045    0.02051    0.00969
 30 Cu    0.00669   -0.00014    0.04509
 31 Cu   -0.00282   -0.00722    0.02927
 32 Cu   -0.00235    0.03871    0.09234
 33 Cu    0.00058    0.00710   -0.02512
 34 Cu   -0.01023    0.00936    0.01265
 35 Cu   -0.00211    0.00600   -0.00111
 36 Cu   -0.01548    0.01255    0.00018
 37 Cu   -0.00264    0.00711   -0.00510
 38 Cu    0.00443    0.00835    0.04470
 39 Cu   -0.01081   -0.00008    0.04170
 40 Cu   -0.00254    0.01058   -0.02386
 41 Cu    0.01069   -0.03069    0.01500
 42 Cu    0.02285    0.02317   -0.02985
 43 Cu   -0.00088    0.00516    0.00001
 44 Cu   -0.00100    0.00245   -0.00223
 45 Cu   -0.00304   -0.00364   -0.00450
 46 Cu   -0.01334    0.01724    0.00703
 47 Cu   -0.00285    0.00930   -0.00277
 48 H     0.00309    0.00799   -0.00511
 49 H    -0.00456   -0.00402   -0.03627
 50 H     0.02198   -0.03727    0.04647
 51 H     0.00815    0.03557    0.03921
 52 H     0.04659   -0.42129   -0.46758
 53 H    -0.01892    0.00131    0.00471
 54 H    -0.01376    0.00454    0.00906
 55 H     0.02897   -0.04223    0.06138
 56 H    -0.00491    0.10809    0.03692
 57 H    -0.00368    0.00970    0.00831
 58 H    -0.00995    0.00237   -0.00558
 59 H    -0.00243   -0.00096   -0.00282
 60 H    -0.01176   -0.01434   -0.01616
 61 H    -0.01113   -0.01279    0.01124
 62 H    -0.00428   -0.00357    0.00448
 63 H    -0.02419   -0.03308    0.03073
 64 H     0.00185   -0.01961    0.00802
 65 O     0.02550   -0.00935    0.02551
 66 O     0.01576    0.11790    0.11311
 67 O    -0.00299   -0.00168    0.01062
 68 O     0.00932   -0.03991    0.01842
 69 O     0.00118    0.00516   -0.00313
 70 O    -0.00998   -0.01958   -0.00561
 71 O    -0.02883    0.00930    0.00731
 72 O     0.02483   -0.01209   -0.01470

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    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     1.186739    1.508283   14.213416    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457681    3.720537   14.199429    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740668    1.504173   14.210028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023034    3.720548   14.203462    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327871    4.484028   16.288498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999744    2.292618   16.412718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740754    4.476215   16.377969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473934    2.277802   16.378489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739391    5.926773   14.222954    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025598    8.174866   14.191355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307423    5.945219   14.200149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592637    8.177963   14.193920    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600281    6.715629   16.290219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304863    8.945373   16.297502    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029740    6.710022   16.282216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289146    1.507480   14.222904    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591463    3.717053   14.190765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158038    4.484308   16.267964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597956    2.251172   16.287119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170659    5.948088   14.190985    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454859    8.175099   14.185668    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741778    8.926330   16.272756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452593    6.706432   16.279502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177903    8.938876   16.277899    ( 0.0000,  0.0000,  0.0000)
  48 H      0.279280    1.232410   20.071307    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139987    2.091850   19.057829    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828272    2.133562   20.818001    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901616    4.197414   19.752725    ( 0.0000,  0.0000,  0.0000)
  52 H      3.866846    3.388924   17.617256    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660572    3.568195   20.079295    ( 0.0000,  0.0000,  0.0000)
  54 H      0.890122    4.710733   19.034110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481533    1.319497   20.716676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233550    3.356268   20.088403    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434721    5.890811   20.815998    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716184    6.613751   20.957334    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810869    8.695687   20.047982    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011124    8.766047   19.024303    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607774    7.848794   20.436289    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978691    8.484032   18.978879    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684320    5.588063   20.326061    ( 0.0000,  0.0000,  0.0000)
  64 H      4.579087    7.162166   20.560697    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467640    2.113916   19.991084    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878494    4.149318   19.527486    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101304    8.691180   19.938856    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856165    2.191922   21.034712    ( 0.0000,  0.0000,  0.0000)
  69 O      0.013326    6.762628   21.066034    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829210    8.708988   19.993910    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131941    4.460861   19.960391    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103488    6.353238   20.820769    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:27  -3.87   +inf  -266.122214    3             
iter:   2  21:36:31  -4.61  -3.20  -266.114874    3             
iter:   3  21:37:34  -5.16  -3.31  -266.111828    3             
iter:   4  21:38:37  -5.40  -3.52  -266.110566    3             
iter:   5  21:39:40  -5.25  -3.76  -266.110321    2             
iter:   6  21:40:43  -6.13  -3.84  -266.110024    2             
iter:   7  21:41:47  -5.76  -4.05  -266.110073    2             
iter:   8  21:42:50  -6.78  -4.27  -266.110082    2             
iter:   9  21:43:53  -6.20  -4.25  -266.109989    2             
iter:  10  21:44:56  -7.57  -4.51  -266.109991    2             

Converged after 10 iterations.

Dipole moment: (31.542338, 24.816431, -0.972155) |e|*Ang

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

Kinetic:       -613.520393
Potential:     +460.221553
External:        +0.000000
XC:            -123.443500
Entropy (-ST):   -0.547050
Local:          +10.905873
--------------------------
Free energy:   -266.383516
Extrapolated:  -266.109991

Fermi level: -3.12206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39590    0.23481
  0   295     -3.29750    0.21313
  0   296     -3.25865    0.19918
  0   297     -3.14581    0.13977

  1   294     -3.51615    0.24523
  1   295     -3.39242    0.23431
  1   296     -3.34998    0.22678
  1   297     -3.23752    0.19009



Forces in eV/Ang:
  0 Cu   -0.00097    0.00700    0.04716
  1 Cu    0.00615   -0.00562    0.05053
  2 Cu   -0.00424   -0.00363    0.04338
  3 Cu   -0.00194   -0.00475    0.05383
  4 Cu    0.00570    0.00108    0.00588
  5 Cu    0.00275    0.02925   -0.01983
  6 Cu    0.00192   -0.00333   -0.01135
  7 Cu    0.01166    0.02530   -0.00252
  8 Cu    0.00333    0.00581    0.00853
  9 Cu   -0.00791   -0.00183    0.00267
 10 Cu   -0.00105   -0.00131    0.00379
 11 Cu    0.00674   -0.00146    0.00204
 12 Cu    0.01194    0.01513    0.00296
 13 Cu   -0.02488    0.02828    0.05664
 14 Cu   -0.00590    0.06195   -0.04577
 15 Cu    0.01265    0.02329    0.03457
 16 Cu   -0.00277    0.00475    0.04723
 17 Cu    0.00278    0.00864    0.04180
 18 Cu   -0.00017    0.00368    0.04970
 19 Cu    0.00928   -0.00117    0.04170
 20 Cu    0.00483    0.00106   -0.01055
 21 Cu   -0.00912    0.02610   -0.01343
 22 Cu   -0.00358    0.01966   -0.00553
 23 Cu   -0.00031    0.00926    0.00317
 24 Cu   -0.00056    0.00419   -0.00084
 25 Cu   -0.00276    0.00461    0.00299
 26 Cu   -0.00205    0.01032   -0.00402
 27 Cu   -0.00295    0.01161   -0.00429
 28 Cu   -0.00508    0.01235   -0.00492
 29 Cu    0.00897    0.02026    0.01039
 30 Cu    0.00630   -0.00001    0.04504
 31 Cu   -0.00308   -0.00668    0.02996
 32 Cu   -0.00368    0.03982    0.09383
 33 Cu    0.00279    0.00917   -0.02087
 34 Cu   -0.01026    0.00722    0.01243
 35 Cu   -0.00263    0.00527    0.00087
 36 Cu   -0.01356    0.01160    0.00146
 37 Cu   -0.00200    0.00535   -0.00587
 38 Cu    0.00431    0.00860    0.04457
 39 Cu   -0.01084   -0.00004    0.04189
 40 Cu   -0.00301    0.01180   -0.02327
 41 Cu    0.01032   -0.03302    0.01957
 42 Cu    0.02445    0.02152   -0.02315
 43 Cu    0.00021    0.00448    0.00155
 44 Cu   -0.00212    0.00338   -0.00218
 45 Cu   -0.00332   -0.00539   -0.00430
 46 Cu   -0.01246    0.01594    0.00795
 47 Cu   -0.00232    0.01022   -0.00351
 48 H     0.01295   -0.00041   -0.00527
 49 H     0.00637   -0.00211   -0.00160
 50 H     0.01569   -0.03903    0.05297
 51 H     0.01426    0.03979    0.04322
 52 H     0.04925   -0.41629   -0.47342
 53 H    -0.01906   -0.00107    0.00468
 54 H    -0.01391    0.00292    0.01516
 55 H     0.02920   -0.04870    0.06454
 56 H    -0.00670    0.10736    0.04237
 57 H    -0.00229    0.00735    0.00827
 58 H    -0.00861    0.00129   -0.00730
 59 H    -0.01132   -0.00354   -0.00107
 60 H    -0.01423   -0.01559    0.00592
 61 H    -0.01284   -0.01343    0.01389
 62 H    -0.00384   -0.00025    0.01667
 63 H    -0.02908   -0.04074    0.02983
 64 H     0.00787   -0.02758    0.01009
 65 O     0.00553   -0.00174   -0.01435
 66 O     0.01463    0.12450    0.12024
 67 O    -0.00382   -0.00487   -0.00414
 68 O     0.02264   -0.03557    0.02035
 69 O    -0.00308    0.00860   -0.00072
 70 O     0.00155   -0.02182   -0.02523
 71 O    -0.03501    0.01348    0.00067
 72 O     0.02041    0.00246   -0.01032

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    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     1.186101    1.509014   14.213331    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457808    3.721123   14.202761    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740343    1.504632   14.210305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022140    3.721177   14.206951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327152    4.485299   16.289580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997497    2.293605   16.418426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739594    4.477496   16.387205    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471793    2.276100   16.378195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739004    5.925935   14.225840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024908    8.174979   14.191642    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307220    5.945968   14.200059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592035    8.179318   14.194179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599462    6.716698   16.290275    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303763    8.946304   16.298188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029509    6.710837   16.283381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287945    1.508731   14.223973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590788    3.717986   14.190560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156726    4.485213   16.268541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596746    2.252261   16.287327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170150    5.948874   14.190837    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454614    8.175123   14.185904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740960    8.926428   16.272863    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451546    6.706750   16.280813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176629    8.938815   16.278232    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275475    1.233511   20.072547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.145679    2.092839   19.051692    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826680    2.134448   20.812226    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900746    4.187851   19.743530    ( 0.0000,  0.0000,  0.0000)
  52 H      3.885541    3.373268   17.614583    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660360    3.568574   20.079332    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892148    4.711311   19.034980    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481043    1.318936   20.715016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234544    3.351183   20.083641    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434025    5.890092   20.816576    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715272    6.612239   20.956905    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811377    8.697743   20.047887    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009309    8.763268   19.021856    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608264    7.850469   20.435800    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979560    8.486197   18.979947    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682855    5.585820   20.321345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.576232    7.158984   20.559567    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464971    2.114890   19.988554    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877926    4.141431   19.519635    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101115    8.692676   19.939844    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855392    2.191346   21.033452    ( 0.0000,  0.0000,  0.0000)
  69 O      0.012067    6.761640   21.065552    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829786    8.709150   19.991578    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134451    4.459926   19.960264    ( 0.0000,  0.0000,  0.0000)
  72 O      5.100222    6.350254   20.819182    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:41  -3.76   +inf  -266.132600    3             
iter:   2  21:48:44  -4.42  -3.10  -266.122089    3             
iter:   3  21:49:47  -4.99  -3.22  -266.116867    3             
iter:   4  21:50:51  -5.28  -3.45  -266.115141    3             
iter:   5  21:51:54  -5.13  -3.71  -266.114869    2             
iter:   6  21:52:57  -6.09  -3.75  -266.114472    2             
iter:   7  21:54:01  -5.63  -3.96  -266.114495    2             
iter:   8  21:55:04  -6.62  -4.23  -266.114512    2             
iter:   9  21:56:07  -6.12  -4.19  -266.114398    2             
iter:  10  21:57:10  -7.44  -4.46  -266.114399    2             

Converged after 10 iterations.

Dipole moment: (31.694693, 24.825818, -0.971883) |e|*Ang

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

Kinetic:       -613.696871
Potential:     +460.350277
External:        +0.000000
XC:            -123.405157
Entropy (-ST):   -0.547069
Local:          +10.910886
--------------------------
Free energy:   -266.387934
Extrapolated:  -266.114399

Fermi level: -3.12156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39517    0.23478
  0   295     -3.29726    0.21321
  0   296     -3.25835    0.19926
  0   297     -3.14539    0.13982

  1   294     -3.51551    0.24523
  1   295     -3.39174    0.23428
  1   296     -3.34988    0.22687
  1   297     -3.23786    0.19047



Forces in eV/Ang:
  0 Cu   -0.00126    0.00673    0.04776
  1 Cu    0.00613   -0.00559    0.05110
  2 Cu   -0.00363   -0.00394    0.04357
  3 Cu   -0.00167   -0.00481    0.05455
  4 Cu    0.00518    0.00422    0.01440
  5 Cu    0.00278    0.02901   -0.01844
  6 Cu   -0.00101   -0.00247   -0.00597
  7 Cu    0.01190    0.02541   -0.00062
  8 Cu    0.00347    0.00428    0.00794
  9 Cu   -0.00793   -0.00230   -0.00464
 10 Cu   -0.00108   -0.00216    0.00354
 11 Cu    0.00683   -0.00237   -0.00640
 12 Cu    0.01101    0.01310    0.00391
 13 Cu   -0.02294    0.02836    0.05179
 14 Cu   -0.00510    0.05685   -0.05779
 15 Cu    0.01303    0.02443    0.03199
 16 Cu   -0.00254    0.00475    0.04793
 17 Cu    0.00306    0.00823    0.04241
 18 Cu   -0.00021    0.00389    0.05047
 19 Cu    0.00911   -0.00135    0.04229
 20 Cu    0.00444    0.00202   -0.00965
 21 Cu   -0.01129    0.02470   -0.00571
 22 Cu   -0.00388    0.02069   -0.00608
 23 Cu   -0.00009    0.01193   -0.00205
 24 Cu    0.00069    0.00562   -0.00077
 25 Cu   -0.00415    0.00334    0.00523
 26 Cu   -0.00176    0.00700   -0.00582
 27 Cu   -0.00294    0.01038   -0.00261
 28 Cu   -0.00495    0.01364   -0.00490
 29 Cu    0.00644    0.01939    0.01068
 30 Cu    0.00599    0.00007    0.04533
 31 Cu   -0.00334   -0.00619    0.03090
 32 Cu   -0.00522    0.04125    0.09503
 33 Cu    0.00499    0.01149   -0.01585
 34 Cu   -0.01003    0.00512    0.01159
 35 Cu   -0.00315    0.00382    0.00278
 36 Cu   -0.01178    0.00992    0.00239
 37 Cu   -0.00115    0.00349   -0.00567
 38 Cu    0.00418    0.00895    0.04466
 39 Cu   -0.01090    0.00007    0.04240
 40 Cu   -0.00346    0.01292   -0.02255
 41 Cu    0.00996   -0.03539    0.02438
 42 Cu    0.02619    0.01964   -0.01530
 43 Cu    0.00099    0.00365    0.00296
 44 Cu   -0.00360    0.00476   -0.00213
 45 Cu   -0.00371   -0.00536   -0.00307
 46 Cu   -0.01056    0.01438    0.00808
 47 Cu   -0.00171    0.01184   -0.00279
 48 H     0.02005   -0.00380   -0.00594
 49 H     0.01117   -0.00061    0.02247
 50 H     0.01716   -0.03975    0.05600
 51 H     0.01201    0.04465    0.05019
 52 H     0.05063   -0.40889   -0.47858
 53 H    -0.01472    0.00500    0.00282
 54 H    -0.02131    0.00811   -0.00333
 55 H     0.02889   -0.05012    0.06452
 56 H    -0.00915    0.10071    0.04710
 57 H     0.00122    0.00147    0.00702
 58 H    -0.00694    0.00059   -0.00834
 59 H    -0.00161   -0.00633   -0.00091
 60 H    -0.00762   -0.01289   -0.01577
 61 H    -0.01337   -0.01305    0.01469
 62 H    -0.00700   -0.00351    0.00147
 63 H    -0.02433   -0.02980    0.04020
 64 H    -0.00092   -0.01255    0.00442
 65 O     0.00023    0.00002   -0.03124
 66 O     0.02583    0.13295    0.12931
 67 O    -0.00115   -0.00315    0.01484
 68 O     0.02392   -0.03389    0.02264
 69 O    -0.00987    0.01562    0.00092
 70 O    -0.01947   -0.02426    0.01101
 71 O    -0.03849    0.00081    0.02294
 72 O     0.01882   -0.03053   -0.01166

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.185342    1.509700   14.213184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457705    3.721576   14.206118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739989    1.504893   14.210682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021440    3.721645   14.210448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326392    4.486559   16.291253    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995130    2.294395   16.424452    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738376    4.478893   16.395342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469560    2.274264   16.377712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738601    5.925401   14.228638    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024212    8.175028   14.191978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306870    5.946724   14.200154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591344    8.180861   14.194175    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598560    6.717660   16.290174    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302636    8.947221   16.298649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029382    6.711817   16.285114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286607    1.509951   14.225074    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590018    3.719108   14.190557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155344    4.486071   16.269585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595459    2.253205   16.287286    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169723    5.949674   14.190827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454281    8.175053   14.186153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740014    8.926084   16.272953    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450245    6.707061   16.282717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175131    8.938706   16.278373    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272004    1.234805   20.073755    ( 0.0000,  0.0000,  0.0000)
  49 H      7.152898    2.094197   19.045676    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825187    2.134783   20.808134    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899551    4.177548   19.731802    ( 0.0000,  0.0000,  0.0000)
  52 H      3.905954    3.357754   17.611116    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660142    3.569053   20.079322    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893829    4.712163   19.035616    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481265    1.317198   20.716188    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235452    3.346558   20.077456    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433313    5.889139   20.817414    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714157    6.610266   20.956146    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812050    8.699701   20.047810    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007253    8.759757   19.018742    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608662    7.852549   20.435436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980339    8.488817   18.980988    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680951    5.583205   20.316158    ( 0.0000,  0.0000,  0.0000)
  64 H      4.572691    7.155246   20.558061    ( 0.0000,  0.0000,  0.0000)
  65 O      7.461743    2.116101   19.984748    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877180    4.132620   19.508932    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100993    8.694434   19.941471    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854773    2.190943   21.032536    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010146    6.760742   21.065260    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829869    8.708645   19.989794    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137044    4.458492   19.960660    ( 0.0000,  0.0000,  0.0000)
  72 O      5.096070    6.345573   20.817516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:54  -3.71   +inf  -266.134933    3             
iter:   2  22:00:57  -4.51  -3.14  -266.124596    3             
iter:   3  22:02:01  -5.01  -3.26  -266.121052    3             
iter:   4  22:03:04  -5.23  -3.43  -266.119179    3             
iter:   5  22:04:07  -5.09  -3.68  -266.118864    2             
iter:   6  22:05:10  -6.02  -3.75  -266.118437    2             
iter:   7  22:06:14  -5.59  -3.96  -266.118496    2             
iter:   8  22:07:17  -6.63  -4.19  -266.118492    2             
iter:   9  22:08:20  -6.06  -4.17  -266.118351    2             
iter:  10  22:09:23  -7.34  -4.42  -266.118359    2             
iter:  11  22:10:27  -7.23  -4.47  -266.118325    2             
iter:  12  22:11:30  -7.74  -4.72  -266.118324    2             

Converged after 12 iterations.

Dipole moment: (31.897524, 24.867630, -0.968676) |e|*Ang

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

Kinetic:       -613.845599
Potential:     +460.446729
External:        +0.000000
XC:            -123.361200
Entropy (-ST):   -0.547145
Local:          +10.915318
--------------------------
Free energy:   -266.391897
Extrapolated:  -266.118324

Fermi level: -3.11909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39233    0.23473
  0   295     -3.29521    0.21334
  0   296     -3.25616    0.19938
  0   297     -3.14308    0.13992

  1   294     -3.51284    0.24522
  1   295     -3.38897    0.23424
  1   296     -3.34785    0.22696
  1   297     -3.23610    0.19079



Forces in eV/Ang:
  0 Cu   -0.00176    0.00574    0.04860
  1 Cu    0.00659   -0.00579    0.05166
  2 Cu   -0.00361   -0.00499    0.04413
  3 Cu   -0.00216   -0.00515    0.05502
  4 Cu    0.00471    0.00624    0.02143
  5 Cu    0.00208    0.02778   -0.01777
  6 Cu   -0.00233   -0.00203   -0.00169
  7 Cu    0.01282    0.02456    0.00078
  8 Cu    0.00247    0.00221    0.00543
  9 Cu   -0.00910   -0.00279   -0.01384
 10 Cu   -0.00169   -0.00394    0.00152
 11 Cu    0.00741   -0.00289   -0.01535
 12 Cu    0.00792    0.00905   -0.00049
 13 Cu   -0.02117    0.03108    0.04544
 14 Cu    0.00091    0.04671   -0.06724
 15 Cu    0.01522    0.02377    0.02523
 16 Cu   -0.00148    0.00557    0.04865
 17 Cu    0.00356    0.00803    0.04333
 18 Cu   -0.00046    0.00485    0.05047
 19 Cu    0.00950   -0.00123    0.04279
 20 Cu    0.00483    0.00304   -0.00975
 21 Cu   -0.01183    0.02445    0.00017
 22 Cu   -0.00425    0.02274   -0.00720
 23 Cu    0.00013    0.01537   -0.00748
 24 Cu    0.00271    0.00756   -0.00280
 25 Cu   -0.00358    0.00346    0.00570
 26 Cu   -0.00177    0.00283   -0.00820
 27 Cu   -0.00382    0.01019   -0.00925
 28 Cu   -0.00493    0.01534   -0.01153
 29 Cu    0.00390    0.01766    0.00272
 30 Cu    0.00651   -0.00061    0.04595
 31 Cu   -0.00330   -0.00608    0.03195
 32 Cu   -0.00692    0.04217    0.09492
 33 Cu    0.00545    0.01345   -0.01180
 34 Cu   -0.00844    0.00238    0.00863
 35 Cu   -0.00339    0.00187    0.00264
 36 Cu   -0.01286    0.00852   -0.00520
 37 Cu   -0.00227    0.00231   -0.01167
 38 Cu    0.00343    0.01000    0.04467
 39 Cu   -0.01173    0.00037    0.04291
 40 Cu   -0.00485    0.01404   -0.02329
 41 Cu    0.00961   -0.03670    0.02768
 42 Cu    0.02629    0.01897   -0.00943
 43 Cu   -0.00079    0.00384    0.00252
 44 Cu   -0.00600    0.00723   -0.00390
 45 Cu   -0.00346   -0.00252   -0.00659
 46 Cu   -0.00812    0.01327   -0.00156
 47 Cu   -0.00222    0.01366   -0.00975
 48 H     0.01702    0.00967   -0.01058
 49 H    -0.01511   -0.00314   -0.02670
 50 H     0.02837   -0.03898    0.05521
 51 H     0.01683    0.05187    0.06028
 52 H     0.04889   -0.39745   -0.48220
 53 H    -0.01994   -0.00653    0.00324
 54 H    -0.01957    0.00189    0.01849
 55 H     0.02967   -0.03946    0.06223
 56 H    -0.01107    0.08765    0.05218
 57 H    -0.00449    0.01408    0.01093
 58 H    -0.01244   -0.00080   -0.00915
 59 H    -0.01423   -0.01104    0.00237
 60 H    -0.00861   -0.01001    0.01719
 61 H    -0.01529   -0.01370    0.01630
 62 H    -0.00736   -0.00221    0.01213
 63 H    -0.03246   -0.04259    0.03434
 64 H     0.00898   -0.02441    0.00810
 65 O     0.03940   -0.01688    0.04225
 66 O     0.02574    0.13503    0.13343
 67 O    -0.00391   -0.00427    0.00102
 68 O     0.01065   -0.04106    0.01887
 69 O     0.00302    0.00112   -0.00365
 70 O    -0.00049   -0.02309   -0.01635
 71 O    -0.04065    0.02161   -0.00634
 72 O     0.01061    0.00557   -0.00476

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.184417    1.510232   14.212833    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457241    3.721821   14.208950    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739574    1.504830   14.211084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021033    3.721860   14.213423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325444    4.487592   16.293400    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992701    2.295114   16.430407    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737395    4.480221   16.400770    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467401    2.272354   16.376702    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738192    5.925445   14.230928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023614    8.175063   14.192241    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306364    5.947474   14.200474    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590553    8.182415   14.193704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597521    6.718473   16.289516    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301483    8.948179   16.298463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029277    6.712911   16.287132    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285179    1.510990   14.226034    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589130    3.720359   14.190774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153829    4.486797   16.270790    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594037    2.253902   16.286624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169320    5.950482   14.190938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453734    8.174967   14.186298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738933    8.925331   16.272803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448738    6.707326   16.284841    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173374    8.938627   16.277904    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268938    1.236934   20.074663    ( 0.0000,  0.0000,  0.0000)
  49 H      7.160557    2.095823   19.037741    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824472    2.134285   20.806720    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898190    4.166991   19.717170    ( 0.0000,  0.0000,  0.0000)
  52 H      3.927640    3.342780   17.606146    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659613    3.569136   20.079300    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895050    4.713101   19.037039    ( 0.0000,  0.0000,  0.0000)
  55 H      4.482569    1.314346   20.721276    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236241    3.342181   20.069428    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432318    5.888508   20.818775    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712523    6.607700   20.954965    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812345    8.701251   20.047913    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004899    8.755563   19.016391    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608821    7.855021   20.435333    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980962    8.491970   18.982490    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678178    5.579643   20.310300    ( 0.0000,  0.0000,  0.0000)
  64 H      4.568777    7.150354   20.556266    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459746    2.116801   19.982837    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876249    4.122923   19.494689    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100822    8.696384   19.943237    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853816    2.190378   21.032078    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008043    6.759281   21.065004    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830187    8.707252   19.987497    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139659    4.457378   19.960373    ( 0.0000,  0.0000,  0.0000)
  72 O      5.090535    6.340520   20.816105    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:11  -3.68   +inf  -266.143243    3             
iter:   2  22:14:14  -4.26  -3.03  -266.133533    3             
iter:   3  22:15:18  -4.93  -3.14  -266.124701    3             
iter:   4  22:16:21  -5.23  -3.43  -266.123123    3             
iter:   5  22:17:24  -5.05  -3.66  -266.122751    2             
iter:   6  22:18:27  -6.14  -3.69  -266.122331    2             
iter:   7  22:19:31  -5.42  -3.87  -266.122317    3             
iter:   8  22:20:34  -6.60  -4.19  -266.122324    2             
iter:   9  22:21:37  -5.96  -4.14  -266.122184    2             
iter:  10  22:22:41  -7.22  -4.47  -266.122153    2             
iter:  11  22:23:44  -7.06  -4.55  -266.122108    2             
iter:  12  22:24:47  -7.46  -4.65  -266.122115    2             

Converged after 12 iterations.

Dipole moment: (32.140384, 24.930668, -0.965325) |e|*Ang

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

Kinetic:       -614.079027
Potential:     +460.620176
External:        +0.000000
XC:            -123.308531
Entropy (-ST):   -0.547130
Local:          +10.918832
--------------------------
Free energy:   -266.395680
Extrapolated:  -266.122115

Fermi level: -3.11640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38954    0.23471
  0   295     -3.29293    0.21347
  0   296     -3.25352    0.19939
  0   297     -3.14055    0.14002

  1   294     -3.51001    0.24521
  1   295     -3.38613    0.23422
  1   296     -3.34567    0.22707
  1   297     -3.23398    0.19105



Forces in eV/Ang:
  0 Cu   -0.00216    0.00565    0.04864
  1 Cu    0.00649   -0.00563    0.05154
  2 Cu   -0.00300   -0.00501    0.04383
  3 Cu   -0.00189   -0.00506    0.05504
  4 Cu    0.00414    0.00850    0.02902
  5 Cu    0.00207    0.02758   -0.01716
  6 Cu   -0.00428   -0.00154    0.00264
  7 Cu    0.01292    0.02475    0.00208
  8 Cu    0.00271    0.00167    0.00349
  9 Cu   -0.00667   -0.00140   -0.02036
 10 Cu   -0.00195   -0.00283    0.00039
 11 Cu    0.00453   -0.00184   -0.02288
 12 Cu    0.00675    0.00815   -0.00494
 13 Cu   -0.01590    0.02807    0.03169
 14 Cu    0.00202    0.03833   -0.06993
 15 Cu    0.01499    0.02352    0.01859
 16 Cu   -0.00118    0.00537    0.04875
 17 Cu    0.00392    0.00752    0.04341
 18 Cu   -0.00061    0.00488    0.05037
 19 Cu    0.00917   -0.00156    0.04272
 20 Cu    0.00398    0.00343   -0.00962
 21 Cu   -0.01350    0.02324    0.00693
 22 Cu   -0.00469    0.02381   -0.00683
 23 Cu    0.00004    0.01471   -0.01069
 24 Cu    0.00294    0.00877   -0.00269
 25 Cu   -0.00421    0.00163    0.00723
 26 Cu   -0.00118   -0.00259   -0.00770
 27 Cu   -0.00350    0.00993   -0.00763
 28 Cu   -0.00574    0.01391   -0.01226
 29 Cu   -0.00004    0.01560   -0.00187
 30 Cu    0.00631   -0.00026    0.04572
 31 Cu   -0.00346   -0.00560    0.03226
 32 Cu   -0.00866    0.04417    0.09381
 33 Cu    0.00654    0.01570   -0.00783
 34 Cu   -0.00733    0.00118    0.00568
 35 Cu   -0.00359   -0.00061    0.00288
 36 Cu   -0.01054    0.00804   -0.00962
 37 Cu   -0.00086    0.00223   -0.01137
 38 Cu    0.00332    0.01013    0.04411
 39 Cu   -0.01172    0.00035    0.04286
 40 Cu   -0.00506    0.01466   -0.02370
 41 Cu    0.00916   -0.03814    0.03097
 42 Cu    0.02750    0.01735   -0.00259
 43 Cu   -0.00089    0.00264    0.00339
 44 Cu   -0.00689    0.00843   -0.00345
 45 Cu   -0.00386   -0.00046   -0.00648
 46 Cu   -0.00482    0.01122   -0.00616
 47 Cu   -0.00017    0.01265   -0.00957
 48 H     0.04162   -0.02413   -0.00514
 49 H     0.01066   -0.00047    0.08371
 50 H     0.01207   -0.03466    0.05551
 51 H     0.02571    0.05599    0.06764
 52 H     0.04474   -0.38208   -0.48334
 53 H    -0.00924    0.00717    0.00075
 54 H    -0.03155    0.01101   -0.01209
 55 H     0.01818   -0.04930    0.04482
 56 H    -0.01671    0.07685    0.04879
 57 H     0.00503   -0.00413    0.00571
 58 H    -0.00515   -0.00095   -0.00706
 59 H    -0.00331   -0.01546    0.00335
 60 H     0.00040   -0.00387   -0.00556
 61 H    -0.01353   -0.01229    0.01440
 62 H    -0.00912   -0.00531    0.00815
 63 H    -0.02908   -0.03294    0.04029
 64 H    -0.00496   -0.00342    0.00022
 65 O    -0.01544    0.01830   -0.07555
 66 O     0.02818    0.13308    0.13675
 67 O    -0.00343   -0.01062    0.00664
 68 O     0.03946   -0.02270    0.02014
 69 O    -0.01983    0.02253   -0.00112
 70 O    -0.02174   -0.02387    0.02579
 71 O    -0.04035   -0.00398    0.02798
 72 O     0.01870   -0.02593   -0.00304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183337    1.510551   14.212142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456429    3.721862   14.210615    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739071    1.504443   14.211461    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020865    3.721799   14.215199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324237    4.488300   16.295812    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990393    2.295749   16.435427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736769    4.481376   16.401527    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465441    2.270556   16.374764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737767    5.926237   14.232214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023159    8.175133   14.192371    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305629    5.948095   14.201118    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589687    8.183660   14.192663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596335    6.719089   16.288236    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300247    8.949100   16.297413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029020    6.714077   16.289192    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283707    1.511732   14.226626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588098    3.721623   14.191241    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152246    4.487339   16.271878    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592541    2.254293   16.285221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168946    5.951216   14.191216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452885    8.174926   14.186301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737674    8.924206   16.272330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447127    6.707488   16.286903    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171466    8.938551   16.276685    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267846    1.238237   20.075438    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169789    2.097813   19.033614    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824065    2.132749   20.809349    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897050    4.156707   19.699017    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949706    3.328377   17.598550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659237    3.569481   20.079179    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894957    4.714682   19.037906    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484753    1.309439   20.730782    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236757    3.337689   20.058593    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431498    5.887286   20.820506    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710659    6.604466   20.953419    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812711    8.701982   20.048294    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002710    8.750992   19.013900    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608737    7.857925   20.435487    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981264    8.495478   18.984337    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674568    5.575462   20.304123    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563744    7.145231   20.553748    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456464    2.118716   19.977061    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875396    4.112655   19.476545    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100605    8.698126   19.945447    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854073    2.190558   21.032346    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004500    6.758316   21.064960    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829689    8.704589   19.986817    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142353    4.455283   19.961060    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083923    6.333662   20.815186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:48  -3.66   +inf  -266.139883    3             
iter:   2  22:27:51  -4.41  -3.10  -266.134829    3             
iter:   3  22:28:54  -5.12  -3.19  -266.128642    2             
iter:   4  22:29:58  -5.09  -3.46  -266.127286    3             
iter:   5  22:31:01  -5.22  -3.65  -266.126614    3             
iter:   6  22:32:04  -5.93  -3.76  -266.126355    3             
iter:   7  22:33:08  -5.51  -3.94  -266.126535    2             
iter:   8  22:34:11  -6.63  -4.16  -266.126441    2             
iter:   9  22:35:14  -6.06  -4.15  -266.126275    2             
iter:  10  22:36:17  -7.38  -4.45  -266.126255    2             
iter:  11  22:37:21  -6.93  -4.54  -266.126223    2             
iter:  12  22:38:24  -7.11  -4.54  -266.126232    2             
iter:  13  22:39:27  -8.10  -4.85  -266.126235    2             

Converged after 13 iterations.

Dipole moment: (32.482044, 25.014530, -0.959723) |e|*Ang

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

Kinetic:       -614.267956
Potential:     +460.771522
External:        +0.000000
XC:            -123.279428
Entropy (-ST):   -0.547026
Local:          +10.923140
--------------------------
Free energy:   -266.399748
Extrapolated:  -266.126235

Fermi level: -3.11193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38513    0.23472
  0   295     -3.28896    0.21362
  0   296     -3.24869    0.19925
  0   297     -3.13619    0.14009

  1   294     -3.50534    0.24520
  1   295     -3.38165    0.23422
  1   296     -3.34169    0.22717
  1   297     -3.22985    0.19120



Forces in eV/Ang:
  0 Cu   -0.00247    0.00535    0.04811
  1 Cu    0.00628   -0.00510    0.05107
  2 Cu   -0.00239   -0.00524    0.04282
  3 Cu   -0.00143   -0.00461    0.05462
  4 Cu    0.00366    0.01066    0.03472
  5 Cu    0.00243    0.02783   -0.01749
  6 Cu   -0.00574   -0.00060    0.00554
  7 Cu    0.01262    0.02541    0.00243
  8 Cu    0.00319    0.00303    0.00105
  9 Cu   -0.00346    0.00163   -0.02498
 10 Cu   -0.00230    0.00028   -0.00273
 11 Cu    0.00027    0.00069   -0.02912
 12 Cu    0.00786    0.00625   -0.01038
 13 Cu   -0.00564    0.02120    0.01496
 14 Cu    0.00227    0.02859   -0.06381
 15 Cu    0.01123    0.02219    0.01220
 16 Cu   -0.00115    0.00538    0.04864
 17 Cu    0.00420    0.00666    0.04295
 18 Cu   -0.00077    0.00529    0.05021
 19 Cu    0.00870   -0.00228    0.04212
 20 Cu    0.00240    0.00242   -0.01040
 21 Cu   -0.01492    0.02220    0.01202
 22 Cu   -0.00533    0.02446   -0.00539
 23 Cu   -0.00075    0.01100   -0.01306
 24 Cu    0.00125    0.00885   -0.00333
 25 Cu   -0.00484   -0.00117    0.00625
 26 Cu   -0.00061   -0.00779   -0.00590
 27 Cu   -0.00285    0.00987   -0.00419
 28 Cu   -0.00531    0.01333   -0.00983
 29 Cu   -0.00338    0.01310   -0.00858
 30 Cu    0.00605   -0.00009    0.04479
 31 Cu   -0.00369   -0.00492    0.03191
 32 Cu   -0.01052    0.04648    0.09076
 33 Cu    0.00695    0.01855   -0.00509
 34 Cu   -0.00615    0.00188    0.00189
 35 Cu   -0.00328   -0.00260    0.00086
 36 Cu   -0.00936    0.00630   -0.01407
 37 Cu    0.00087    0.00321   -0.00880
 38 Cu    0.00344    0.01049    0.04328
 39 Cu   -0.01148   -0.00009    0.04238
 40 Cu   -0.00472    0.01392   -0.02519
 41 Cu    0.00872   -0.03952    0.03260
 42 Cu    0.02855    0.01596    0.00263
 43 Cu   -0.00055    0.00005    0.00257
 44 Cu   -0.00608    0.00837   -0.00352
 45 Cu   -0.00380    0.00296   -0.00507
 46 Cu   -0.00234    0.00883   -0.01359
 47 Cu    0.00021    0.01211   -0.00655
 48 H     0.00187    0.04267   -0.01827
 49 H    -0.06996   -0.00816   -0.13109
 50 H     0.05001   -0.02869    0.03515
 51 H     0.03476    0.05949    0.07952
 52 H     0.03566   -0.36126   -0.48124
 53 H    -0.02164   -0.01758    0.00258
 54 H    -0.02015   -0.00501    0.04569
 55 H     0.02778   -0.00025    0.03853
 56 H    -0.02465    0.07599    0.03859
 57 H    -0.01278    0.03025    0.01538
 58 H    -0.02685   -0.00414   -0.00707
 59 H    -0.02217   -0.02056    0.00876
 60 H    -0.00340    0.00049    0.05521
 61 H    -0.01900   -0.01746    0.01557
 62 H    -0.01154   -0.00957    0.00385
 63 H    -0.03065   -0.03715    0.03656
 64 H     0.01435   -0.03202    0.01052
 65 O     0.12239   -0.06242    0.19675
 66 O     0.03680    0.11173    0.10615
 67 O    -0.00345    0.00098    0.00621
 68 O    -0.02386   -0.06300    0.01368
 69 O     0.02637   -0.01615   -0.01489
 70 O     0.01323   -0.01568   -0.03010
 71 O    -0.04030    0.04960   -0.04377
 72 O     0.00252    0.01880   -0.01268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183318    1.510520   14.212051    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456378    3.721848   14.210257    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739049    1.504411   14.211423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020881    3.721762   14.214820    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324213    4.488213   16.295785    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990497    2.295719   16.435038    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736848    4.481296   16.400314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465477    2.270634   16.374527    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737756    5.926385   14.231910    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023174    8.175147   14.192326    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305572    5.948028   14.201173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589681    8.183525   14.192559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596313    6.719048   16.288151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300231    8.949092   16.297261    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028958    6.714087   16.289111    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283712    1.511672   14.226502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588074    3.721594   14.191268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152233    4.487284   16.271789    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592550    2.254241   16.285106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168957    5.951165   14.191239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452829    8.174943   14.186262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737638    8.924177   16.272284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447125    6.707469   16.286787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171453    8.938561   16.276571    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267878    1.238789   20.075248    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169125    2.097778   19.032126    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824603    2.132540   20.810155    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897201    4.156887   19.698346    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949443    3.328383   17.597708    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659144    3.569270   20.079189    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894764    4.714661   19.038435    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485076    1.309516   20.731756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236630    3.337686   20.057820    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431336    5.887552   20.820699    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710359    6.604305   20.953349    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812521    8.701719   20.048416    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002726    8.751002   19.014551    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608609    7.857924   20.435568    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981156    8.495465   18.984358    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674418    5.575339   20.304115    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563725    7.144931   20.553712    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457763    2.118064   19.979291    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875593    4.112498   19.475587    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100595    8.698185   19.945527    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853660    2.190270   21.032388    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004732    6.757989   21.064853    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829874    8.704384   19.986591    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142378    4.455661   19.960474    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083561    6.333754   20.815170    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:11  -5.17   +inf  -266.127978    3             
iter:   2  22:43:14  -6.37  -3.96  -266.127583    3             
iter:   3  22:44:17  -6.11  -4.08  -266.127396    3             
iter:   4  22:45:21  -6.24  -4.19  -266.127394    2             
iter:   5  22:46:24  -6.49  -4.15  -266.127321    2             
iter:   6  22:47:27  -6.60  -4.53  -266.127288    2             
iter:   7  22:48:31  -6.99  -4.69  -266.127288    2             
iter:   8  22:49:34  -7.74  -4.80  -266.127284    2             

Converged after 8 iterations.

Dipole moment: (32.483932, 25.014700, -0.959480) |e|*Ang

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

Kinetic:       -614.274635
Potential:     +460.774029
External:        +0.000000
XC:            -123.275616
Entropy (-ST):   -0.546987
Local:          +10.922432
--------------------------
Free energy:   -266.400777
Extrapolated:  -266.127284

Fermi level: -3.11201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38529    0.23473
  0   295     -3.28901    0.21361
  0   296     -3.24871    0.19923
  0   297     -3.13628    0.14010

  1   294     -3.50549    0.24521
  1   295     -3.38176    0.23422
  1   296     -3.34178    0.22717
  1   297     -3.22984    0.19116



Forces in eV/Ang:
  0 Cu   -0.00213    0.00608    0.04637
  1 Cu    0.00630   -0.00565    0.05021
  2 Cu   -0.00251   -0.00467    0.04063
  3 Cu   -0.00113   -0.00515    0.05361
  4 Cu    0.00419    0.01034    0.03474
  5 Cu    0.00331    0.02900   -0.01821
  6 Cu   -0.00659   -0.00070    0.00522
  7 Cu    0.01213    0.02665    0.00179
  8 Cu    0.00472    0.00454    0.00305
  9 Cu   -0.00312    0.00231   -0.02271
 10 Cu   -0.00352    0.00090   -0.00408
 11 Cu   -0.00134    0.00234   -0.03105
 12 Cu    0.00938    0.00989   -0.01107
 13 Cu   -0.00919    0.02271    0.01727
 14 Cu   -0.00027    0.03173   -0.06274
 15 Cu    0.00988    0.02207    0.01122
 16 Cu   -0.00142    0.00467    0.04768
 17 Cu    0.00393    0.00719    0.04107
 18 Cu   -0.00044    0.00467    0.04962
 19 Cu    0.00870   -0.00168    0.04074
 20 Cu    0.00134    0.00222   -0.01098
 21 Cu   -0.01531    0.02131    0.01210
 22 Cu   -0.00577    0.02344   -0.00490
 23 Cu   -0.00129    0.00898   -0.01069
 24 Cu    0.00008    0.00812   -0.00279
 25 Cu   -0.00570   -0.00188    0.00638
 26 Cu   -0.00056   -0.00755   -0.00416
 27 Cu   -0.00134    0.00968   -0.00239
 28 Cu   -0.00436    0.00992   -0.00843
 29 Cu   -0.00506    0.01300   -0.00886
 30 Cu    0.00583    0.00050    0.04282
 31 Cu   -0.00403   -0.00566    0.03036
 32 Cu   -0.01101    0.04744    0.08957
 33 Cu    0.00724    0.01856   -0.00544
 34 Cu   -0.00618    0.00223    0.00055
 35 Cu   -0.00179   -0.00236    0.00019
 36 Cu   -0.00628    0.00877   -0.01597
 37 Cu    0.00584    0.00310   -0.00339
 38 Cu    0.00340    0.00996    0.04220
 39 Cu   -0.01119    0.00050    0.04061
 40 Cu   -0.00413    0.01372   -0.02606
 41 Cu    0.00912   -0.03934    0.03213
 42 Cu    0.02935    0.01518    0.00259
 43 Cu    0.00105   -0.00128    0.00409
 44 Cu   -0.00468    0.00816   -0.00157
 45 Cu   -0.00564   -0.00037   -0.00582
 46 Cu   -0.00163    0.00729   -0.01222
 47 Cu    0.00165    0.01059   -0.00491
 48 H     0.03476   -0.00779   -0.00809
 49 H    -0.01867   -0.00447    0.03864
 50 H     0.02054   -0.02853    0.04441
 51 H     0.03813    0.05946    0.07685
 52 H     0.03394   -0.36005   -0.48009
 53 H    -0.00942    0.00059   -0.00016
 54 H    -0.03240    0.00720    0.00239
 55 H     0.01641   -0.02841    0.02945
 56 H    -0.02361    0.07387    0.03712
 57 H    -0.00062    0.00603    0.00851
 58 H    -0.01042   -0.00257   -0.00482
 59 H    -0.00920   -0.02124    0.00689
 60 H     0.00282    0.00248    0.01935
 61 H    -0.01601   -0.01480    0.01370
 62 H    -0.01101   -0.00911    0.00777
 63 H    -0.02805   -0.03158    0.03886
 64 H     0.00360   -0.01547    0.00491
 65 O     0.04663   -0.00705    0.01245
 66 O     0.02511    0.08529    0.07145
 67 O    -0.00522   -0.01107    0.00178
 68 O     0.02494   -0.04284    0.03284
 69 O    -0.00575    0.00060   -0.00467
 70 O    -0.01253   -0.02498    0.00954
 71 O    -0.03897    0.01736    0.00203
 72 O     0.00606   -0.00192   -0.00904

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183318    1.510517   14.212035    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456366    3.721846   14.210174    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739040    1.504404   14.211410    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020881    3.721758   14.214720    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324212    4.488202   16.295777    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990511    2.295719   16.434952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736860    4.481284   16.400022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465483    2.270655   16.374468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737751    5.926416   14.231841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023175    8.175149   14.192317    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305555    5.948010   14.201187    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589679    8.183492   14.192539    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596311    6.719039   16.288136    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300229    8.949083   16.297228    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028938    6.714090   16.289090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283713    1.511659   14.226468    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588072    3.721588   14.191273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152237    4.487278   16.271761    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592565    2.254229   16.285092    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168964    5.951149   14.191249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452819    8.174947   14.186257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737624    8.924162   16.272271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447126    6.707461   16.286762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171454    8.938561   16.276548    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267977    1.238787   20.075228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169100    2.097779   19.032225    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824655    2.132489   20.810376    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897251    4.156932   19.698180    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949377    3.328367   17.597478    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659155    3.569267   20.079184    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894682    4.714690   19.038449    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485124    1.309459   20.731967    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236599    3.337682   20.057632    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431330    5.887549   20.820728    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710332    6.604270   20.953338    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812507    8.701651   20.048441    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002746    8.751010   19.014618    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608585    7.857931   20.435583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981131    8.495462   18.984374    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674383    5.575315   20.304116    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563694    7.144896   20.553691    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457878    2.118055   19.979337    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875611    4.112393   19.475269    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100588    8.698166   19.945535    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853692    2.190251   21.032450    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004699    6.757956   21.064854    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829852    8.704308   19.986639    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142386    4.455669   19.960452    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083483    6.333734   20.815180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:29  -5.38   +inf  -266.128668    2             
iter:   2  22:58:32  -5.61  -3.80  -266.128051    2             
iter:   3  22:59:35  -6.36  -3.90  -266.127536    2             
iter:   4  23:00:38  -6.32  -4.60  -266.127427    2             
iter:   5  23:01:41  -7.55  -5.05  -266.127423    2             

Converged after 5 iterations.

Dipole moment: (32.487105, 25.016155, -0.960084) |e|*Ang

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

Kinetic:       -614.303868
Potential:     +460.800029
External:        +0.000000
XC:            -123.275055
Entropy (-ST):   -0.546966
Local:          +10.924954
--------------------------
Free energy:   -266.400906
Extrapolated:  -266.127423

Fermi level: -3.11223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38554    0.23474
  0   295     -3.28921    0.21361
  0   296     -3.24891    0.19922
  0   297     -3.13650    0.14009

  1   294     -3.50566    0.24520
  1   295     -3.38203    0.23423
  1   296     -3.34200    0.22717
  1   297     -3.23008    0.19117



Forces in eV/Ang:
  0 Cu   -0.00233    0.00564    0.04757
  1 Cu    0.00636   -0.00533    0.05073
  2 Cu   -0.00246   -0.00498    0.04214
  3 Cu   -0.00139   -0.00480    0.05425
  4 Cu    0.00387    0.01043    0.03418
  5 Cu    0.00262    0.02820   -0.01809
  6 Cu   -0.00602   -0.00058    0.00519
  7 Cu    0.01239    0.02587    0.00203
  8 Cu    0.00337    0.00386    0.00328
  9 Cu   -0.00324    0.00193   -0.02262
 10 Cu   -0.00259    0.00092   -0.00296
 11 Cu   -0.00025    0.00142   -0.02856
 12 Cu    0.00938    0.00801   -0.01018
 13 Cu   -0.00865    0.02223    0.01646
 14 Cu    0.00166    0.02876   -0.05969
 15 Cu    0.01113    0.02148    0.01257
 16 Cu   -0.00118    0.00505    0.04837
 17 Cu    0.00410    0.00686    0.04239
 18 Cu   -0.00066    0.00501    0.05016
 19 Cu    0.00875   -0.00201    0.04172
 20 Cu    0.00192    0.00223   -0.01075
 21 Cu   -0.01510    0.02205    0.01167
 22 Cu   -0.00550    0.02413   -0.00520
 23 Cu   -0.00091    0.00924   -0.01195
 24 Cu    0.00086    0.00873   -0.00313
 25 Cu   -0.00515   -0.00170    0.00592
 26 Cu   -0.00070   -0.00683   -0.00470
 27 Cu   -0.00229    0.00933   -0.00016
 28 Cu   -0.00510    0.01163   -0.00806
 29 Cu   -0.00326    0.01381   -0.00633
 30 Cu    0.00599    0.00014    0.04414
 31 Cu   -0.00379   -0.00520    0.03137
 32 Cu   -0.01057    0.04654    0.08997
 33 Cu    0.00697    0.01849   -0.00582
 34 Cu   -0.00562    0.00222    0.00246
 35 Cu   -0.00275   -0.00302    0.00141
 36 Cu   -0.00889    0.00738   -0.01354
 37 Cu    0.00359    0.00344   -0.00758
 38 Cu    0.00337    0.01024    0.04298
 39 Cu   -0.01141    0.00017    0.04194
 40 Cu   -0.00438    0.01378   -0.02567
 41 Cu    0.00877   -0.03938    0.03209
 42 Cu    0.02883    0.01596    0.00209
 43 Cu    0.00013   -0.00060    0.00266
 44 Cu   -0.00536    0.00836   -0.00315
 45 Cu   -0.00391    0.00232   -0.00226
 46 Cu   -0.00249    0.00822   -0.01025
 47 Cu    0.00071    0.01168   -0.00468
 48 H     0.03543   -0.00901   -0.00798
 49 H    -0.01872   -0.00344    0.04022
 50 H     0.02057   -0.02884    0.04455
 51 H     0.03843    0.05948    0.07648
 52 H     0.03411   -0.36038   -0.47996
 53 H    -0.00898    0.00022    0.00039
 54 H    -0.03235    0.00770    0.00166
 55 H     0.01626   -0.02926    0.02903
 56 H    -0.02397    0.07399    0.03691
 57 H    -0.00017    0.00500    0.00791
 58 H    -0.00974   -0.00239   -0.00452
 59 H    -0.00952   -0.02143    0.00698
 60 H     0.00263    0.00230    0.01855
 61 H    -0.01524   -0.01467    0.01335
 62 H    -0.01085   -0.00969    0.00721
 63 H    -0.02791   -0.03072    0.03884
 64 H     0.00280   -0.01433    0.00447
 65 O     0.03696   -0.00068   -0.00742
 66 O     0.02217    0.08392    0.06610
 67 O    -0.00740   -0.00935    0.00296
 68 O     0.02952   -0.04303    0.03960
 69 O    -0.00901    0.00337   -0.00453
 70 O    -0.01385   -0.02560    0.01423
 71 O    -0.03930    0.01600    0.00795
 72 O     0.00584   -0.00375   -0.00875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183313    1.510509   14.212003    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456341    3.721843   14.210008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739024    1.504392   14.211386    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020884    3.721747   14.214528    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324210    4.488175   16.295761    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990541    2.295717   16.434778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736891    4.481250   16.399447    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465498    2.270694   16.374354    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737743    5.926480   14.231701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023178    8.175156   14.192297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305523    5.947975   14.201214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589676    8.183428   14.192496    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596305    6.719018   16.288112    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300223    8.949068   16.297163    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028904    6.714099   16.289055    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283717    1.511632   14.226407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588065    3.721572   14.191286    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152238    4.487262   16.271713    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592589    2.254205   16.285054    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168975    5.951119   14.191265    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452796    8.174957   14.186244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737601    8.924140   16.272256    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447126    6.707448   16.286717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171453    8.938564   16.276502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268177    1.238779   20.075190    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169050    2.097785   19.032427    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824761    2.132387   20.810818    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897354    4.157021   19.697849    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949246    3.328331   17.597015    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659179    3.569259   20.079175    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894519    4.714748   19.038473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485220    1.309343   20.732387    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236536    3.337673   20.057257    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431320    5.887541   20.820783    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710278    6.604199   20.953317    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812478    8.701515   20.048492    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002786    8.751026   19.014751    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608541    7.857944   20.435613    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981081    8.495456   18.984405    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674315    5.575270   20.304117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563632    7.144831   20.553646    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458078    2.118056   19.979369    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875638    4.112179   19.474619    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100566    8.698134   19.945553    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853770    2.190213   21.032594    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004623    6.757898   21.064857    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829805    8.704155   19.986749    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142401    4.455679   19.960427    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083326    6.333690   20.815200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:22  -6.46   +inf  -266.127770    3             
iter:   2  23:04:26  -6.92  -4.39  -266.127722    2             
iter:   3  23:05:29  -7.77  -4.44  -266.127704    2             

Converged after 3 iterations.

Dipole moment: (32.494266, 25.017973, -0.959327) |e|*Ang

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

Kinetic:       -614.262249
Potential:     +460.764866
External:        +0.000000
XC:            -123.284290
Entropy (-ST):   -0.546961
Local:          +10.927450
--------------------------
Free energy:   -266.401185
Extrapolated:  -266.127704

Fermi level: -3.11125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38443    0.23472
  0   295     -3.28827    0.21362
  0   296     -3.24798    0.19924
  0   297     -3.13555    0.14012

  1   294     -3.50469    0.24520
  1   295     -3.38100    0.23422
  1   296     -3.34098    0.22716
  1   297     -3.22912    0.19118



Forces in eV/Ang:
  0 Cu   -0.00253    0.00552    0.04849
  1 Cu    0.00621   -0.00505    0.05179
  2 Cu   -0.00235   -0.00513    0.04307
  3 Cu   -0.00143   -0.00453    0.05528
  4 Cu    0.00381    0.01084    0.03533
  5 Cu    0.00267    0.02842   -0.01710
  6 Cu   -0.00622   -0.00031    0.00618
  7 Cu    0.01222    0.02615    0.00323
  8 Cu    0.00394    0.00419    0.00266
  9 Cu   -0.00221    0.00244   -0.02162
 10 Cu   -0.00239    0.00173   -0.00325
 11 Cu   -0.00099    0.00198   -0.02740
 12 Cu    0.00862    0.00723   -0.01197
 13 Cu   -0.00875    0.02371    0.01586
 14 Cu    0.00223    0.02705   -0.06029
 15 Cu    0.01185    0.02232    0.01061
 16 Cu   -0.00122    0.00526    0.04933
 17 Cu    0.00428    0.00663    0.04329
 18 Cu   -0.00086    0.00522    0.05119
 19 Cu    0.00858   -0.00234    0.04270
 20 Cu    0.00173    0.00191   -0.00974
 21 Cu   -0.01549    0.02181    0.01278
 22 Cu   -0.00540    0.02392   -0.00407
 23 Cu   -0.00085    0.00805   -0.01065
 24 Cu    0.00035    0.00837   -0.00300
 25 Cu   -0.00566   -0.00183    0.00571
 26 Cu   -0.00075   -0.00676   -0.00478
 27 Cu   -0.00250    0.00922   -0.00360
 28 Cu   -0.00487    0.01255   -0.00952
 29 Cu   -0.00338    0.01285   -0.01029
 30 Cu    0.00608    0.00004    0.04509
 31 Cu   -0.00361   -0.00497    0.03232
 32 Cu   -0.01047    0.04657    0.09071
 33 Cu    0.00722    0.01878   -0.00499
 34 Cu   -0.00627    0.00272    0.00205
 35 Cu   -0.00283   -0.00257    0.00050
 36 Cu   -0.00865    0.00687   -0.01663
 37 Cu    0.00245    0.00377   -0.00610
 38 Cu    0.00361    0.01041    0.04398
 39 Cu   -0.01142   -0.00017    0.04293
 40 Cu   -0.00408    0.01341   -0.02472
 41 Cu    0.00865   -0.03969    0.03300
 42 Cu    0.02910    0.01572    0.00305
 43 Cu    0.00069   -0.00077    0.00245
 44 Cu   -0.00468    0.00792   -0.00309
 45 Cu   -0.00367    0.00242   -0.00634
 46 Cu   -0.00187    0.00788   -0.01474
 47 Cu    0.00048    0.01193   -0.00681
 48 H     0.03604   -0.00806   -0.00820
 49 H    -0.02006   -0.00332    0.03750
 50 H     0.02215   -0.02958    0.04678
 51 H     0.03845    0.05916    0.07384
 52 H     0.03404   -0.36045   -0.48191
 53 H    -0.00899   -0.00026    0.00013
 54 H    -0.03345    0.00788    0.00209
 55 H     0.01696   -0.03013    0.03132
 56 H    -0.02358    0.07332    0.03421
 57 H    -0.00016    0.00388    0.00794
 58 H    -0.01024   -0.00303   -0.00460
 59 H    -0.01067   -0.02224    0.00717
 60 H     0.00293    0.00237    0.01893
 61 H    -0.01527   -0.01440    0.01302
 62 H    -0.01129   -0.00980    0.00672
 63 H    -0.02810   -0.03040    0.03848
 64 H     0.00101   -0.01297    0.00361
 65 O     0.03820    0.00361   -0.00411
 66 O     0.02110    0.07468    0.05974
 67 O    -0.00820   -0.01007    0.00351
 68 O     0.03194   -0.04967    0.05098
 69 O    -0.00896    0.00066   -0.00325
 70 O    -0.01109   -0.02732    0.01115
 71 O    -0.04160    0.01682    0.00716
 72 O     0.00327   -0.00666   -0.00894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183305    1.510496   14.211954    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456307    3.721838   14.209763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739004    1.504375   14.211352    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020887    3.721730   14.214247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324205    4.488129   16.295734    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990585    2.295718   16.434516    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736942    4.481188   16.398589    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465526    2.270755   16.374180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737733    5.926572   14.231492    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023183    8.175166   14.192267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305475    5.947921   14.201254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589671    8.183334   14.192431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596294    6.718986   16.288069    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300214    8.949053   16.297061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028854    6.714110   16.288994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283722    1.511593   14.226317    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588054    3.721549   14.191304    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152236    4.487234   16.271634    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592618    2.254171   16.284995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168992    5.951075   14.191287    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452763    8.174971   14.186222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737571    8.924111   16.272226    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447126    6.707429   16.286637    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171449    8.938570   16.276428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268479    1.238767   20.075132    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168971    2.097796   19.032725    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824923    2.132232   20.811486    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897509    4.157152   19.697346    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949050    3.328270   17.596308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659217    3.569246   20.079161    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894271    4.714836   19.038510    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485364    1.309166   20.733022    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236440    3.337657   20.056687    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431306    5.887524   20.820865    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710196    6.604092   20.953285    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812431    8.701308   20.048569    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002847    8.751049   19.014951    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608474    7.857964   20.435656    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981004    8.495444   18.984448    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674211    5.575203   20.304118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563530    7.144739   20.553575    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458368    2.118080   19.979400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875671    4.111827   19.473620    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100528    8.698085   19.945584    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853901    2.190134   21.032856    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004504    6.757806   21.064866    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829740    8.703919   19.986911    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142416    4.455696   19.960395    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083082    6.333610   20.815230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:10:29  -6.07   +inf  -266.128212    3             
iter:   2  23:11:32  -6.80  -4.37  -266.128198    2             
iter:   3  23:12:35  -7.83  -4.36  -266.128162    2             

Converged after 3 iterations.

Dipole moment: (32.506825, 25.019654, -0.960355) |e|*Ang

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

Kinetic:       -614.458894
Potential:     +460.945226
External:        +0.000000
XC:            -123.270318
Entropy (-ST):   -0.546897
Local:          +10.929273
--------------------------
Free energy:   -266.401611
Extrapolated:  -266.128162

Fermi level: -3.11250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38607    0.23478
  0   295     -3.28945    0.21360
  0   296     -3.24898    0.19914
  0   297     -3.13673    0.14007

  1   294     -3.50589    0.24520
  1   295     -3.38245    0.23425
  1   296     -3.34231    0.22718
  1   297     -3.23029    0.19115



Forces in eV/Ang:
  0 Cu   -0.00174    0.00626    0.04652
  1 Cu    0.00668   -0.00615    0.04990
  2 Cu   -0.00274   -0.00440    0.04095
  3 Cu   -0.00112   -0.00555    0.05339
  4 Cu    0.00413    0.00928    0.03291
  5 Cu    0.00271    0.02852   -0.01845
  6 Cu   -0.00567   -0.00148    0.00397
  7 Cu    0.01263    0.02603    0.00103
  8 Cu    0.00315    0.00322    0.00501
  9 Cu   -0.00411    0.00170   -0.01908
 10 Cu   -0.00301    0.00023   -0.00186
 11 Cu    0.00000    0.00138   -0.02586
 12 Cu    0.01073    0.01018   -0.00564
 13 Cu   -0.00976    0.02048    0.02191
 14 Cu   -0.00014    0.02936   -0.04862
 15 Cu    0.01041    0.01994    0.01782
 16 Cu   -0.00135    0.00446    0.04749
 17 Cu    0.00354    0.00755    0.04129
 18 Cu   -0.00010    0.00445    0.04909
 19 Cu    0.00911   -0.00123    0.04061
 20 Cu    0.00166    0.00288   -0.01119
 21 Cu   -0.01455    0.02217    0.01030
 22 Cu   -0.00591    0.02384   -0.00513
 23 Cu   -0.00132    0.00923   -0.00845
 24 Cu    0.00065    0.00877   -0.00107
 25 Cu   -0.00418   -0.00044    0.00697
 26 Cu   -0.00028   -0.00554   -0.00174
 27 Cu   -0.00120    0.01032    0.00603
 28 Cu   -0.00461    0.00980   -0.00211
 29 Cu   -0.00305    0.01492   -0.00016
 30 Cu    0.00568    0.00065    0.04307
 31 Cu   -0.00439   -0.00593    0.03050
 32 Cu   -0.01091    0.04657    0.08941
 33 Cu    0.00636    0.01762   -0.00626
 34 Cu   -0.00471    0.00166    0.00371
 35 Cu   -0.00184   -0.00331    0.00207
 36 Cu   -0.00834    0.00897   -0.00750
 37 Cu    0.00469    0.00278   -0.00157
 38 Cu    0.00298    0.00974    0.04200
 39 Cu   -0.01119    0.00099    0.04063
 40 Cu   -0.00454    0.01445   -0.02575
 41 Cu    0.00917   -0.03821    0.03111
 42 Cu    0.02866    0.01597    0.00131
 43 Cu   -0.00024    0.00029    0.00477
 44 Cu   -0.00534    0.00856   -0.00035
 45 Cu   -0.00475    0.00128    0.00382
 46 Cu   -0.00328    0.00951   -0.00346
 47 Cu    0.00143    0.01001    0.00176
 48 H     0.03701   -0.00859   -0.00844
 49 H    -0.02238   -0.00362    0.03179
 50 H     0.02346   -0.03029    0.04815
 51 H     0.03920    0.05883    0.07142
 52 H     0.03320   -0.36058   -0.48096
 53 H    -0.00782    0.00052    0.00015
 54 H    -0.03355    0.00811    0.00370
 55 H     0.01737   -0.03111    0.03273
 56 H    -0.02364    0.07332    0.03165
 57 H     0.00009    0.00270    0.00780
 58 H    -0.01044   -0.00346   -0.00452
 59 H    -0.01074   -0.02289    0.00738
 60 H     0.00282    0.00238    0.01987
 61 H    -0.01551   -0.01476    0.01306
 62 H    -0.01155   -0.01032    0.00595
 63 H    -0.02851   -0.03045    0.03788
 64 H    -0.00096   -0.01151    0.00279
 65 O     0.03721    0.00378   -0.00547
 66 O     0.01896    0.06798    0.04646
 67 O    -0.00997   -0.00929    0.00390
 68 O     0.03229   -0.05205    0.05693
 69 O    -0.00871    0.00296   -0.00246
 70 O    -0.00930   -0.02699    0.01077
 71 O    -0.04101    0.01735    0.00827
 72 O     0.00409   -0.01068   -0.00741

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183292    1.510475   14.211896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456257    3.721830   14.209446    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738975    1.504350   14.211312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020894    3.721706   14.213882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324205    4.488076   16.295716    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990639    2.295714   16.434189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737004    4.481105   16.397493    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465560    2.270830   16.373971    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737717    5.926697   14.231223    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023190    8.175182   14.192234    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305416    5.947855   14.201311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589665    8.183214   14.192356    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596282    6.718948   16.288042    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300202    8.949027   16.296951    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028790    6.714133   16.288942    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283733    1.511538   14.226204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588041    3.721516   14.191334    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152232    4.487202   16.271557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592659    2.254123   16.284933    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169011    5.951021   14.191322    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452718    8.174991   14.186201    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737528    8.924072   16.272218    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447123    6.707412   16.286563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171446    8.938575   16.276356    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268889    1.238751   20.075053    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168852    2.097810   19.033098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825148    2.132022   20.812383    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897722    4.157322   19.696665    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948789    3.328178   17.595351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659273    3.569229   20.079142    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893937    4.714957   19.038565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485558    1.308925   20.733873    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236311    3.337633   20.055917    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431289    5.887493   20.820974    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710086    6.603945   20.953243    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812364    8.701026   20.048673    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002929    8.751081   19.015221    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608386    7.857991   20.435712    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980900    8.495426   18.984501    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674072    5.575115   20.304117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563383    7.144628   20.553476    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458746    2.118129   19.979424    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875704    4.111315   19.472232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100466    8.698024   19.945630    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854088    2.190005   21.033257    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004344    6.757689   21.064884    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829666    8.703602   19.987123    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142433    4.455722   19.960359    ( 0.0000,  0.0000,  0.0000)
  72 O      5.082754    6.333482   20.815276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:25  -5.20   +inf  -266.130596    3             
iter:   2  23:18:28  -5.32  -3.58  -266.129835    3             
iter:   3  23:19:31  -5.97  -3.77  -266.128796    2             
iter:   4  23:20:35  -6.30  -4.14  -266.128690    3             
iter:   5  23:21:38  -6.92  -4.57  -266.128727    2             
iter:   6  23:22:41  -7.72  -4.76  -266.128734    2             

Converged after 6 iterations.

Dipole moment: (32.521422, 25.023809, -0.959895) |e|*Ang

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

Kinetic:       -614.360908
Potential:     +460.862530
External:        +0.000000
XC:            -123.284333
Entropy (-ST):   -0.546858
Local:          +10.927404
--------------------------
Free energy:   -266.402163
Extrapolated:  -266.128734

Fermi level: -3.11169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38507    0.23475
  0   295     -3.28865    0.21360
  0   296     -3.24818    0.19914
  0   297     -3.13595    0.14009

  1   294     -3.50508    0.24520
  1   295     -3.38160    0.23424
  1   296     -3.34144    0.22717
  1   297     -3.22948    0.19115



Forces in eV/Ang:
  0 Cu   -0.00214    0.00572    0.04858
  1 Cu    0.00639   -0.00511    0.05198
  2 Cu   -0.00253   -0.00499    0.04296
  3 Cu   -0.00123   -0.00455    0.05538
  4 Cu    0.00393    0.00980    0.03309
  5 Cu    0.00277    0.02866   -0.01761
  6 Cu   -0.00532   -0.00046    0.00478
  7 Cu    0.01231    0.02618    0.00225
  8 Cu    0.00327    0.00399    0.00340
  9 Cu   -0.00423    0.00192   -0.02052
 10 Cu   -0.00256    0.00057   -0.00351
 11 Cu    0.00079    0.00158   -0.02656
 12 Cu    0.00974    0.00852   -0.00742
 13 Cu   -0.00721    0.02059    0.02034
 14 Cu    0.00078    0.03132   -0.05163
 15 Cu    0.01001    0.02029    0.01594
 16 Cu   -0.00126    0.00514    0.04962
 17 Cu    0.00394    0.00652    0.04344
 18 Cu   -0.00051    0.00505    0.05097
 19 Cu    0.00884   -0.00230    0.04264
 20 Cu    0.00174    0.00154   -0.01014
 21 Cu   -0.01424    0.02226    0.01059
 22 Cu   -0.00576    0.02374   -0.00395
 23 Cu   -0.00093    0.00891   -0.00962
 24 Cu    0.00038    0.00841   -0.00254
 25 Cu   -0.00409   -0.00118    0.00512
 26 Cu   -0.00067   -0.00610   -0.00354
 27 Cu   -0.00209    0.00933    0.00207
 28 Cu   -0.00477    0.01176   -0.00426
 29 Cu   -0.00321    0.01283   -0.00379
 30 Cu    0.00587    0.00015    0.04518
 31 Cu   -0.00400   -0.00499    0.03259
 32 Cu   -0.01068    0.04674    0.09022
 33 Cu    0.00618    0.01858   -0.00583
 34 Cu   -0.00524    0.00262    0.00267
 35 Cu   -0.00245   -0.00259    0.00023
 36 Cu   -0.00865    0.00772   -0.01038
 37 Cu    0.00304    0.00369   -0.00212
 38 Cu    0.00330    0.01033    0.04410
 39 Cu   -0.01133   -0.00012    0.04262
 40 Cu   -0.00449    0.01313   -0.02506
 41 Cu    0.00901   -0.03884    0.03164
 42 Cu    0.02816    0.01601    0.00116
 43 Cu   -0.00076   -0.00040    0.00242
 44 Cu   -0.00475    0.00820   -0.00230
 45 Cu   -0.00392    0.00220    0.00010
 46 Cu   -0.00224    0.00797   -0.00775
 47 Cu    0.00079    0.01130   -0.00134
 48 H     0.03461   -0.00601   -0.00841
 49 H    -0.02442   -0.00383    0.02436
 50 H     0.02467   -0.02996    0.04462
 51 H     0.03840    0.05800    0.07160
 52 H     0.03333   -0.36123   -0.47974
 53 H    -0.00759    0.00022    0.00019
 54 H    -0.03251    0.00750    0.00462
 55 H     0.01735   -0.03080    0.02976
 56 H    -0.02217    0.07250    0.03259
 57 H     0.00040    0.00085    0.00706
 58 H    -0.01107   -0.00386   -0.00441
 59 H    -0.01087   -0.02200    0.00706
 60 H     0.00264    0.00277    0.01899
 61 H    -0.01555   -0.01485    0.01290
 62 H    -0.01136   -0.01046    0.00567
 63 H    -0.02879   -0.03217    0.03571
 64 H    -0.00244   -0.00961    0.00203
 65 O     0.04043    0.00001    0.01115
 66 O     0.02120    0.07400    0.05041
 67 O    -0.00717   -0.00947    0.00504
 68 O     0.02491   -0.04245    0.04192
 69 O    -0.00922    0.00688   -0.00264
 70 O    -0.00971   -0.02291    0.01119
 71 O    -0.03925    0.01770    0.00532
 72 O     0.01028   -0.01272   -0.00580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183273    1.510450   14.211823    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456191    3.721820   14.209052    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738940    1.504317   14.211260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020909    3.721676   14.213430    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324205    4.488009   16.295702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990712    2.295704   16.433793    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737081    4.481004   16.396154    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465600    2.270920   16.373722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737698    5.926855   14.230890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023198    8.175202   14.192193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305346    5.947773   14.201377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589658    8.183065   14.192263    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596267    6.718900   16.288016    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300187    8.949000   16.296824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028711    6.714158   16.288884    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283748    1.511471   14.226065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588024    3.721474   14.191367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152224    4.487162   16.271471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592706    2.254065   16.284866    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169031    5.950953   14.191361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452662    8.175018   14.186173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737476    8.924028   16.272219    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447119    6.707389   16.286478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171440    8.938583   16.276274    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269396    1.238740   20.074953    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168687    2.097828   19.033517    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825439    2.131761   20.813489    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897990    4.157525   19.695808    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948462    3.328058   17.594159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659352    3.569208   20.079118    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893522    4.715106   19.038640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485799    1.308623   20.734923    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236152    3.337592   20.054954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431270    5.887441   20.821106    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709945    6.603757   20.953192    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812277    8.700674   20.048803    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003032    8.751123   19.015559    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608275    7.858023   20.435781    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980770    8.495401   18.984563    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673896    5.575001   20.304104    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563185    7.144504   20.553345    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459223    2.118187   19.979507    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875746    4.110666   19.470477    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100393    8.697949   19.945693    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854298    2.189865   21.033732    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004140    6.757561   21.064909    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829579    8.703223   19.987388    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142461    4.455757   19.960307    ( 0.0000,  0.0000,  0.0000)
  72 O      5.082364    6.333297   20.815343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:23  -5.42   +inf  -266.130657    3             
iter:   2  23:25:26  -5.37  -3.64  -266.130366    2             
iter:   3  23:26:29  -6.14  -3.77  -266.129431    2             
iter:   4  23:27:32  -6.40  -4.27  -266.129436    3             
iter:   5  23:28:35  -7.61  -4.78  -266.129436    2             

Converged after 5 iterations.

Dipole moment: (32.541010, 25.027318, -0.959235) |e|*Ang

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

Kinetic:       -614.294094
Potential:     +460.807130
External:        +0.000000
XC:            -123.297052
Entropy (-ST):   -0.546847
Local:          +10.928003
--------------------------
Free energy:   -266.402859
Extrapolated:  -266.129436

Fermi level: -3.11076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38428    0.23477
  0   295     -3.28779    0.21362
  0   296     -3.24719    0.19912
  0   297     -3.13508    0.14013

  1   294     -3.50415    0.24520
  1   295     -3.38075    0.23426
  1   296     -3.34054    0.22718
  1   297     -3.22855    0.19115



Forces in eV/Ang:
  0 Cu   -0.00240    0.00572    0.04890
  1 Cu    0.00624   -0.00550    0.05208
  2 Cu   -0.00233   -0.00499    0.04342
  3 Cu   -0.00133   -0.00498    0.05555
  4 Cu    0.00374    0.00952    0.03316
  5 Cu    0.00263    0.02814   -0.01725
  6 Cu   -0.00537   -0.00098    0.00501
  7 Cu    0.01215    0.02584    0.00286
  8 Cu    0.00300    0.00333    0.00502
  9 Cu   -0.00319    0.00192   -0.01726
 10 Cu   -0.00208    0.00085   -0.00172
 11 Cu    0.00030    0.00156   -0.02256
 12 Cu    0.00957    0.00844   -0.00811
 13 Cu   -0.00849    0.02061    0.01950
 14 Cu    0.00085    0.02936   -0.04827
 15 Cu    0.01129    0.02017    0.01621
 16 Cu   -0.00125    0.00517    0.04972
 17 Cu    0.00417    0.00700    0.04375
 18 Cu   -0.00077    0.00515    0.05131
 19 Cu    0.00866   -0.00189    0.04306
 20 Cu    0.00159    0.00198   -0.00953
 21 Cu   -0.01479    0.02270    0.01084
 22 Cu   -0.00556    0.02407   -0.00342
 23 Cu   -0.00084    0.00817   -0.00763
 24 Cu    0.00015    0.00855   -0.00095
 25 Cu   -0.00437   -0.00056    0.00617
 26 Cu   -0.00073   -0.00479   -0.00162
 27 Cu   -0.00242    0.00986    0.00271
 28 Cu   -0.00476    0.01173   -0.00391
 29 Cu   -0.00235    0.01343   -0.00413
 30 Cu    0.00595    0.00017    0.04551
 31 Cu   -0.00372   -0.00538    0.03269
 32 Cu   -0.01042    0.04601    0.09040
 33 Cu    0.00638    0.01803   -0.00595
 34 Cu   -0.00518    0.00239    0.00493
 35 Cu   -0.00270   -0.00308    0.00175
 36 Cu   -0.00873    0.00738   -0.01039
 37 Cu    0.00255    0.00346   -0.00187
 38 Cu    0.00352    0.01032    0.04431
 39 Cu   -0.01139    0.00028    0.04319
 40 Cu   -0.00401    0.01356   -0.02455
 41 Cu    0.00866   -0.03836    0.03186
 42 Cu    0.02843    0.01654    0.00125
 43 Cu   -0.00043    0.00032    0.00323
 44 Cu   -0.00429    0.00809   -0.00116
 45 Cu   -0.00335    0.00290   -0.00004
 46 Cu   -0.00242    0.00888   -0.00796
 47 Cu    0.00053    0.01112   -0.00094
 48 H     0.03469   -0.00467   -0.00889
 49 H    -0.02622   -0.00395    0.01974
 50 H     0.02612   -0.03112    0.04649
 51 H     0.03799    0.05704    0.06758
 52 H     0.03267   -0.36160   -0.48088
 53 H    -0.00694    0.00009   -0.00003
 54 H    -0.03323    0.00782    0.00552
 55 H     0.01838   -0.03205    0.03181
 56 H    -0.02150    0.07155    0.02882
 57 H    -0.00005    0.00007    0.00706
 58 H    -0.01160   -0.00459   -0.00434
 59 H    -0.01110   -0.02283    0.00718
 60 H     0.00293    0.00281    0.01857
 61 H    -0.01590   -0.01493    0.01267
 62 H    -0.01177   -0.01075    0.00537
 63 H    -0.02912   -0.03231    0.03406
 64 H    -0.00382   -0.00956    0.00145
 65 O     0.04117    0.00274    0.01312
 66 O     0.01761    0.06229    0.03099
 67 O    -0.00861   -0.00956    0.00557
 68 O     0.02689   -0.04947    0.05657
 69 O    -0.00885    0.00629   -0.00120
 70 O    -0.00690   -0.02473    0.01014
 71 O    -0.04083    0.01931    0.00574
 72 O     0.00879   -0.01559   -0.00457

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183248    1.510417   14.211743    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456111    3.721807   14.208595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738902    1.504277   14.211202    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020928    3.721640   14.212909    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324206    4.487927   16.295687    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990797    2.295693   16.433329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737172    4.480876   16.394595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465650    2.271026   16.373435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737675    5.927041   14.230501    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023207    8.175229   14.192151    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305263    5.947679   14.201458    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589648    8.182894   14.192161    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596246    6.718843   16.287995    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300168    8.948971   16.296683    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028621    6.714189   16.288819    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283768    1.511392   14.225910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588002    3.721423   14.191410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152213    4.487112   16.271375    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592757    2.253997   16.284796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169052    5.950876   14.191409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452597    8.175050   14.186145    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737418    8.923982   16.272227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447115    6.707365   16.286379    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171432    8.938594   16.276186    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269997    1.238739   20.074833    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168468    2.097848   19.033966    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825798    2.131447   20.814801    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898312    4.157751   19.694770    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948071    3.327897   17.592718    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659458    3.569182   20.079087    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893025    4.715286   19.038738    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486090    1.308260   20.736169    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235965    3.337531   20.053794    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431248    5.887365   20.821261    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709771    6.603527   20.953132    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812171    8.700250   20.048958    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003156    8.751176   19.015961    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608142    7.858061   20.435861    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980612    8.495368   18.984632    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673684    5.574859   20.304074    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562933    7.144369   20.553181    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459801    2.118265   19.979656    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875784    4.109840   19.468299    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100303    8.697861   19.945776    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854541    2.189686   21.034338    ( 0.0000,  0.0000,  0.0000)
  69 O      0.003895    6.757420   21.064947    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829493    8.702776   19.987700    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142494    4.455808   19.960240    ( 0.0000,  0.0000,  0.0000)
  72 O      5.081910    6.333046   20.815436    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:18  -4.89   +inf  -266.138109    3             
iter:   2  23:32:21  -4.58  -3.28  -266.136008    3             
iter:   3  23:33:24  -5.48  -3.37  -266.130320    2             
iter:   4  23:34:28  -6.67  -4.37  -266.130288    3             
iter:   5  23:35:31  -7.32  -4.60  -266.130313    2             
iter:   6  23:36:34  -7.30  -4.56  -266.130336    2             
iter:   7  23:37:37  -7.37  -4.66  -266.130302    2             
iter:   8  23:38:41  -8.41  -5.14  -266.130296    2             

Converged after 8 iterations.

Dipole moment: (32.564028, 25.031966, -0.958031) |e|*Ang

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

Kinetic:       -614.070094
Potential:     +460.609624
External:        +0.000000
XC:            -123.320530
Entropy (-ST):   -0.546818
Local:          +10.924113
--------------------------
Free energy:   -266.403705
Extrapolated:  -266.130296

Fermi level: -3.11064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38420    0.23477
  0   295     -3.28772    0.21364
  0   296     -3.24699    0.19909
  0   297     -3.13502    0.14016

  1   294     -3.50405    0.24520
  1   295     -3.38068    0.23426
  1   296     -3.34041    0.22717
  1   297     -3.22830    0.19108



Forces in eV/Ang:
  0 Cu   -0.00238    0.00581    0.04731
  1 Cu    0.00627   -0.00520    0.05016
  2 Cu   -0.00247   -0.00486    0.04189
  3 Cu   -0.00136   -0.00468    0.05377
  4 Cu    0.00361    0.00907    0.02974
  5 Cu    0.00256    0.02805   -0.01945
  6 Cu   -0.00459   -0.00088    0.00228
  7 Cu    0.01204    0.02571    0.00054
  8 Cu    0.00304    0.00333    0.00332
  9 Cu   -0.00434    0.00166   -0.01951
 10 Cu   -0.00214   -0.00001   -0.00386
 11 Cu    0.00164    0.00136   -0.02470
 12 Cu    0.00882    0.00835   -0.01081
 13 Cu   -0.00622    0.01885    0.01693
 14 Cu    0.00037    0.03505   -0.05298
 15 Cu    0.01031    0.01929    0.01400
 16 Cu   -0.00126    0.00502    0.04800
 17 Cu    0.00410    0.00669    0.04235
 18 Cu   -0.00073    0.00508    0.04936
 19 Cu    0.00865   -0.00221    0.04135
 20 Cu    0.00176    0.00130   -0.01123
 21 Cu   -0.01406    0.02327    0.00779
 22 Cu   -0.00555    0.02428   -0.00455
 23 Cu   -0.00087    0.00911   -0.00948
 24 Cu    0.00017    0.00842   -0.00294
 25 Cu   -0.00349   -0.00045    0.00409
 26 Cu   -0.00067   -0.00552   -0.00357
 27 Cu   -0.00255    0.00964   -0.00100
 28 Cu   -0.00479    0.01213   -0.00711
 29 Cu   -0.00289    0.01175   -0.00713
 30 Cu    0.00605    0.00025    0.04377
 31 Cu   -0.00374   -0.00523    0.03089
 32 Cu   -0.01026    0.04615    0.08853
 33 Cu    0.00569    0.01813   -0.00849
 34 Cu   -0.00522    0.00255    0.00341
 35 Cu   -0.00303   -0.00261   -0.00058
 36 Cu   -0.00798    0.00744   -0.01362
 37 Cu    0.00238    0.00350   -0.00519
 38 Cu    0.00349    0.01017    0.04271
 39 Cu   -0.01132   -0.00003    0.04166
 40 Cu   -0.00416    0.01295   -0.02623
 41 Cu    0.00857   -0.03813    0.02975
 42 Cu    0.02766    0.01706   -0.00179
 43 Cu   -0.00141    0.00061    0.00077
 44 Cu   -0.00457    0.00806   -0.00329
 45 Cu   -0.00341    0.00314   -0.00333
 46 Cu   -0.00190    0.00735   -0.01098
 47 Cu    0.00051    0.01137   -0.00463
 48 H     0.03089   -0.00298   -0.00805
 49 H    -0.02612   -0.00430    0.01688
 50 H     0.02435   -0.02959    0.03856
 51 H     0.03663    0.05607    0.07038
 52 H     0.03272   -0.36266   -0.47717
 53 H    -0.00621    0.00064    0.00043
 54 H    -0.03041    0.00699    0.00591
 55 H     0.01776   -0.03026    0.02440
 56 H    -0.01895    0.07103    0.03295
 57 H    -0.00043    0.00002    0.00637
 58 H    -0.01189   -0.00455   -0.00400
 59 H    -0.00953   -0.02051    0.00654
 60 H     0.00222    0.00324    0.01687
 61 H    -0.01617   -0.01582    0.01293
 62 H    -0.01085   -0.01080    0.00602
 63 H    -0.02907   -0.03486    0.03097
 64 H    -0.00255   -0.01055    0.00221
 65 O     0.04150   -0.00840    0.02626
 66 O     0.02265    0.08116    0.03652
 67 O    -0.00322   -0.00891    0.00429
 68 O     0.01544   -0.02724    0.01716
 69 O    -0.00732    0.01183   -0.00396
 70 O    -0.01211   -0.01593    0.01433
 71 O    -0.03516    0.01796    0.00265
 72 O     0.01699   -0.00915   -0.00325

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183216    1.510376   14.211647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456014    3.721792   14.208062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738859    1.504227   14.211129    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020960    3.721597   14.212306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324204    4.487832   16.295659    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990902    2.295672   16.432787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737277    4.480740   16.392797    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465706    2.271144   16.373099    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737650    5.927261   14.230048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023216    8.175261   14.192099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305173    5.947572   14.201544    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589636    8.182697   14.192042    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596219    6.718778   16.287962    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300145    8.948944   16.296514    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028515    6.714219   16.288731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283793    1.511300   14.225732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587975    3.721363   14.191453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152201    4.487053   16.271256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592809    2.253918   16.284709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169070    5.950791   14.191454    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452523    8.175090   14.186105    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737354    8.923937   16.272230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447113    6.707335   16.286254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171419    8.938611   16.276075    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270678    1.238756   20.074694    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168195    2.097871   19.034433    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826217    2.131091   20.816282    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898683    4.157991   19.693558    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947614    3.327704   17.591056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659597    3.569153   20.079050    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892457    4.715494   19.038861    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486424    1.307846   20.737574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235759    3.337436   20.052456    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431222    5.887264   20.821437    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709563    6.603252   20.953065    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812051    8.699761   20.049137    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003299    8.751242   19.016422    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607986    7.858102   20.435952    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980432    8.495326   18.984711    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673438    5.574679   20.304011    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562631    7.144218   20.552987    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460482    2.118315   19.979930    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875843    4.108915   19.465722    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100220    8.697762   19.945872    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854764    2.189570   21.034894    ( 0.0000,  0.0000,  0.0000)
  69 O      0.003616    6.757288   21.064985    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829382    8.702303   19.988080    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142560    4.455870   19.960142    ( 0.0000,  0.0000,  0.0000)
  72 O      5.081422    6.332759   20.815563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:21  -5.42   +inf  -266.131686    3             
iter:   2  23:41:24  -6.38  -3.94  -266.131440    3             
iter:   3  23:42:28  -6.66  -4.14  -266.131376    3             
iter:   4  23:43:31  -7.11  -4.26  -266.131347    2             
iter:   5  23:44:34  -6.70  -4.50  -266.131383    2             
iter:   6  23:45:37  -7.53  -4.59  -266.131362    2             

Converged after 6 iterations.

Dipole moment: (32.591599, 25.034999, -0.958703) |e|*Ang

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

Kinetic:       -613.995610
Potential:     +460.544044
External:        +0.000000
XC:            -123.330790
Entropy (-ST):   -0.546730
Local:          +10.924359
--------------------------
Free energy:   -266.404727
Extrapolated:  -266.131362

Fermi level: -3.11074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38436    0.23478
  0   295     -3.28778    0.21363
  0   296     -3.24693    0.19902
  0   297     -3.13509    0.14015

  1   294     -3.50409    0.24520
  1   295     -3.38091    0.23428
  1   296     -3.34051    0.22717
  1   297     -3.22837    0.19107



Forces in eV/Ang:
  0 Cu   -0.00236    0.00598    0.04890
  1 Cu    0.00624   -0.00534    0.05120
  2 Cu   -0.00238   -0.00479    0.04360
  3 Cu   -0.00134   -0.00480    0.05492
  4 Cu    0.00346    0.00765    0.02745
  5 Cu    0.00226    0.02763   -0.01959
  6 Cu   -0.00333   -0.00127    0.00119
  7 Cu    0.01217    0.02518    0.00025
  8 Cu    0.00207    0.00231    0.00328
  9 Cu   -0.00649    0.00157   -0.01851
 10 Cu   -0.00204   -0.00225   -0.00500
 11 Cu    0.00399    0.00147   -0.02340
 12 Cu    0.01084    0.00939   -0.00476
 13 Cu   -0.00364    0.01575    0.02367
 14 Cu   -0.00003    0.03814   -0.04224
 15 Cu    0.00812    0.01657    0.02058
 16 Cu   -0.00104    0.00506    0.04927
 17 Cu    0.00406    0.00647    0.04426
 18 Cu   -0.00073    0.00507    0.04983
 19 Cu    0.00881   -0.00213    0.04267
 20 Cu    0.00219    0.00126   -0.01089
 21 Cu   -0.01257    0.02433    0.00582
 22 Cu   -0.00563    0.02466   -0.00419
 23 Cu   -0.00078    0.01027   -0.00766
 24 Cu    0.00037    0.00857   -0.00291
 25 Cu   -0.00178    0.00094    0.00316
 26 Cu   -0.00067   -0.00467   -0.00318
 27 Cu   -0.00277    0.00993    0.00515
 28 Cu   -0.00473    0.01229    0.00004
 29 Cu   -0.00229    0.01239   -0.00040
 30 Cu    0.00593    0.00028    0.04545
 31 Cu   -0.00373   -0.00520    0.03234
 32 Cu   -0.01012    0.04556    0.08847
 33 Cu    0.00452    0.01763   -0.00947
 34 Cu   -0.00408    0.00179    0.00388
 35 Cu   -0.00292   -0.00252   -0.00138
 36 Cu   -0.00980    0.00824   -0.00693
 37 Cu    0.00171    0.00316    0.00264
 38 Cu    0.00327    0.01017    0.04401
 39 Cu   -0.01142    0.00005    0.04291
 40 Cu   -0.00464    0.01300   -0.02598
 41 Cu    0.00857   -0.03679    0.02889
 42 Cu    0.02618    0.01799   -0.00382
 43 Cu   -0.00305    0.00184    0.00009
 44 Cu   -0.00457    0.00833   -0.00328
 45 Cu   -0.00289    0.00220    0.00346
 46 Cu   -0.00185    0.00832   -0.00432
 47 Cu    0.00030    0.01114    0.00194
 48 H     0.03182   -0.00292   -0.00745
 49 H    -0.02512   -0.00412    0.02256
 50 H     0.02286   -0.02998    0.04061
 51 H     0.03749    0.05500    0.06578
 52 H     0.03205   -0.36356   -0.47592
 53 H    -0.00479    0.00120    0.00066
 54 H    -0.03124    0.00763    0.00649
 55 H     0.01883   -0.03009    0.02628
 56 H    -0.01816    0.07136    0.02771
 57 H    -0.00184    0.00121    0.00711
 58 H    -0.01194   -0.00522   -0.00362
 59 H    -0.00931   -0.02109    0.00704
 60 H     0.00238    0.00349    0.01763
 61 H    -0.01658   -0.01599    0.01307
 62 H    -0.01108   -0.01096    0.00680
 63 H    -0.02866   -0.03462    0.02988
 64 H    -0.00216   -0.01340    0.00284
 65 O     0.03717   -0.00453    0.02059
 66 O     0.01970    0.06769    0.00689
 67 O    -0.00353   -0.00941    0.00438
 68 O     0.01678   -0.02949    0.02489
 69 O    -0.00591    0.00967   -0.00290
 70 O    -0.00963   -0.01598    0.01343
 71 O    -0.03474    0.01874    0.00581
 72 O     0.01317   -0.01197   -0.00367

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183166    1.510317   14.211525    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455873    3.721772   14.207389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738806    1.504147   14.211025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021021    3.721542   14.211550    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324211    4.487716   16.295646    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991053    2.295627   16.432139    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737404    4.480592   16.390596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465763    2.271275   16.372711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737618    5.927551   14.229482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023227    8.175307   14.192030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305073    5.947447   14.201641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589621    8.182452   14.191894    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596180    6.718699   16.287950    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300115    8.948918   16.296335    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028384    6.714256   16.288646    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283832    1.511179   14.225511    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587937    3.721285   14.191495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152176    4.486982   16.271132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592865    2.253817   16.284639    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169077    5.950693   14.191498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452428    8.175145   14.186050    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737277    8.923883   16.272266    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447113    6.707300   16.286120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171400    8.938636   16.275965    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271532    1.238794   20.074523    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167833    2.097899   19.035009    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826742    2.130648   20.818122    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899160    4.158263   19.692001    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947035    3.327422   17.588932    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659803    3.569120   20.079003    ( 0.0000,  0.0000,  0.0000)
  54 H      0.891740    4.715760   19.039027    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486848    1.307331   20.739316    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235509    3.337291   20.050749    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431179    5.887129   20.821660    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709291    6.602892   20.952984    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811905    8.699139   20.049366    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003482    8.751334   19.017006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607783    7.858149   20.436069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980203    8.495269   18.984814    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673126    5.574436   20.303899    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562241    7.144019   20.552741    ( 0.0000,  0.0000,  0.0000)
  65 O      7.461335    2.118360   19.980345    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875919    4.107706   19.462265    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100133    8.697636   19.945994    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854998    2.189499   21.035495    ( 0.0000,  0.0000,  0.0000)
  69 O      0.003274    6.757139   21.065033    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829245    8.701747   19.988574    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142674    4.455955   19.960014    ( 0.0000,  0.0000,  0.0000)
  72 O      5.080821    6.332383   20.815739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:18  -5.04   +inf  -266.135026    3             
iter:   2  23:48:22  -5.15  -3.49  -266.134345    3             
iter:   3  23:49:25  -5.89  -3.63  -266.132859    2             
iter:   4  23:50:28  -6.23  -3.98  -266.132738    3             
iter:   5  23:51:32  -6.50  -4.42  -266.132802    2             
iter:   6  23:52:35  -7.12  -4.33  -266.132785    2             
iter:   7  23:53:38  -6.95  -4.54  -266.132717    2             
iter:   8  23:54:41  -8.00  -4.76  -266.132714    2             

Converged after 8 iterations.

Dipole moment: (32.625965, 25.038405, -0.955530) |e|*Ang

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

Kinetic:       -613.926621
Potential:     +460.481437
External:        +0.000000
XC:            -123.337572
Entropy (-ST):   -0.546736
Local:          +10.923409
--------------------------
Free energy:   -266.406082
Extrapolated:  -266.132714

Fermi level: -3.10879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38255    0.23480
  0   295     -3.28598    0.21367
  0   296     -3.24497    0.19901
  0   297     -3.13331    0.14025

  1   294     -3.50217    0.24520
  1   295     -3.37902    0.23429
  1   296     -3.33860    0.22718
  1   297     -3.22627    0.19100



Forces in eV/Ang:
  0 Cu   -0.00235    0.00572    0.04694
  1 Cu    0.00615   -0.00542    0.04978
  2 Cu   -0.00238   -0.00499    0.04149
  3 Cu   -0.00124   -0.00489    0.05336
  4 Cu    0.00348    0.00772    0.02586
  5 Cu    0.00261    0.02797   -0.02096
  6 Cu   -0.00343   -0.00134   -0.00042
  7 Cu    0.01187    0.02546   -0.00117
  8 Cu    0.00283    0.00308    0.00336
  9 Cu   -0.00526    0.00138   -0.01682
 10 Cu   -0.00191   -0.00071   -0.00487
 11 Cu    0.00280    0.00138   -0.02170
 12 Cu    0.00947    0.00902   -0.01269
 13 Cu   -0.00600    0.01687    0.01600
 14 Cu   -0.00061    0.03761   -0.04768
 15 Cu    0.01052    0.01784    0.01407
 16 Cu   -0.00126    0.00523    0.04769
 17 Cu    0.00409    0.00671    0.04221
 18 Cu   -0.00075    0.00530    0.04849
 19 Cu    0.00860   -0.00203    0.04090
 20 Cu    0.00149    0.00086   -0.01215
 21 Cu   -0.01303    0.02438    0.00411
 22 Cu   -0.00575    0.02442   -0.00467
 23 Cu   -0.00078    0.00872   -0.00722
 24 Cu   -0.00024    0.00824   -0.00298
 25 Cu   -0.00239    0.00075    0.00252
 26 Cu   -0.00076   -0.00405   -0.00292
 27 Cu   -0.00259    0.00986   -0.00201
 28 Cu   -0.00478    0.01194   -0.00734
 29 Cu   -0.00226    0.01152   -0.00839
 30 Cu    0.00593    0.00011    0.04352
 31 Cu   -0.00373   -0.00544    0.03056
 32 Cu   -0.01020    0.04570    0.08714
 33 Cu    0.00455    0.01759   -0.01079
 34 Cu   -0.00477    0.00268    0.00391
 35 Cu   -0.00286   -0.00249   -0.00205
 36 Cu   -0.00826    0.00769   -0.01483
 37 Cu    0.00195    0.00356   -0.00543
 38 Cu    0.00350    0.01035    0.04234
 39 Cu   -0.01125    0.00012    0.04105
 40 Cu   -0.00413    0.01258   -0.02747
 41 Cu    0.00869   -0.03678    0.02726
 42 Cu    0.02667    0.01797   -0.00548
 43 Cu   -0.00239    0.00145   -0.00052
 44 Cu   -0.00384    0.00799   -0.00339
 45 Cu   -0.00299    0.00311   -0.00481
 46 Cu   -0.00185    0.00780   -0.01211
 47 Cu    0.00067    0.01092   -0.00546
 48 H     0.03210   -0.00465   -0.00655
 49 H    -0.02235   -0.00387    0.03079
 50 H     0.01969   -0.02927    0.03840
 51 H     0.03839    0.05415    0.06157
 52 H     0.03129   -0.36479   -0.47540
 53 H    -0.00346    0.00173    0.00071
 54 H    -0.03061    0.00814    0.00519
 55 H     0.01907   -0.02881    0.02392
 56 H    -0.01646    0.07318    0.02266
 57 H    -0.00331    0.00331    0.00730
 58 H    -0.01152   -0.00518   -0.00335
 59 H    -0.00935   -0.02037    0.00675
 60 H     0.00208    0.00371    0.01725
 61 H    -0.01676   -0.01627    0.01271
 62 H    -0.01067   -0.01107    0.00750
 63 H    -0.02702   -0.03358    0.02809
 64 H    -0.00029   -0.01683    0.00395
 65 O     0.03053   -0.00454    0.01179
 66 O     0.01761    0.06568   -0.00642
 67 O    -0.00210   -0.01014    0.00292
 68 O     0.01675   -0.02644    0.01564
 69 O    -0.00481    0.00777   -0.00443
 70 O    -0.00931   -0.01365    0.01302
 71 O    -0.03356    0.01804    0.00588
 72 O     0.01054   -0.00916   -0.00613

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183099    1.510239   14.211371    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455686    3.721745   14.206553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738744    1.504040   14.210882    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021110    3.721474   14.210615    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324220    4.487575   16.295594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991242    2.295562   16.431317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737555    4.480420   16.387877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465836    2.271433   16.372214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737578    5.927918   14.228780    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023236    8.175370   14.191942    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304957    5.947301   14.201748    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589600    8.182153   14.191714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596129    6.718601   16.287916    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300075    8.948894   16.296097    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028220    6.714296   16.288507    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283885    1.511030   14.225241    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587888    3.721186   14.191534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152145    4.486895   16.270948    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592927    2.253693   16.284535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169075    5.950579   14.191538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452313    8.175218   14.185976    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737185    8.923828   16.272289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447118    6.707258   16.285920    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171374    8.938671   16.275804    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272601    1.238846   20.074320    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167380    2.097937   19.035779    ( 0.0000,  0.0000,  0.0000)
  50 H      5.827373    2.130109   20.820371    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899775    4.158557   19.690002    ( 0.0000,  0.0000,  0.0000)
  52 H      3.946302    3.327011   17.586237    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660108    3.569085   20.078940    ( 0.0000,  0.0000,  0.0000)
  54 H      0.890845    4.716104   19.039235    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487379    1.306709   20.741436    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235212    3.337087   20.048571    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431109    5.886967   20.821944    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708944    6.602425   20.952889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811725    8.698358   20.049655    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003714    8.751461   19.017740    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607523    7.858200   20.436213    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979918    8.495191   18.984951    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672747    5.574122   20.303712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.561758    7.143737   20.552439    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462352    2.118398   19.980874    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876009    4.106141   19.457666    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100051    8.697474   19.946138    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855242    2.189505   21.036079    ( 0.0000,  0.0000,  0.0000)
  69 O      0.002863    6.756955   21.065082    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829080    8.701111   19.989208    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142859    4.456064   19.959846    ( 0.0000,  0.0000,  0.0000)
  72 O      5.080062    6.331923   20.815958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:56:22  -4.94   +inf  -266.135795    3             
iter:   2  23:57:25  -5.87  -3.69  -266.134862    3             
iter:   3  23:58:28  -6.13  -3.98  -266.134733    3             
iter:   4  23:59:32  -6.72  -4.02  -266.134599    2             
iter:   5  00:00:35  -6.42  -4.29  -266.134595    3             
iter:   6  00:01:38  -7.09  -4.47  -266.134574    2             
iter:   7  00:02:41  -6.96  -4.49  -266.134555    2             
iter:   8  00:03:44  -8.29  -4.79  -266.134554    2             

Converged after 8 iterations.

Dipole moment: (32.667473, 25.041209, -0.954200) |e|*Ang

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

Kinetic:       -614.099633
Potential:     +460.634947
External:        +0.000000
XC:            -123.319780
Entropy (-ST):   -0.546626
Local:          +10.923224
--------------------------
Free energy:   -266.407867
Extrapolated:  -266.134554

Fermi level: -3.10773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38161    0.23482
  0   295     -3.28500    0.21370
  0   296     -3.24376    0.19896
  0   297     -3.13235    0.14031

  1   294     -3.50103    0.24520
  1   295     -3.37808    0.23431
  1   296     -3.33756    0.22718
  1   297     -3.22511    0.19096



Forces in eV/Ang:
  0 Cu   -0.00227    0.00609    0.04668
  1 Cu    0.00607   -0.00492    0.04932
  2 Cu   -0.00231   -0.00455    0.04134
  3 Cu   -0.00108   -0.00437    0.05302
  4 Cu    0.00340    0.00767    0.02507
  5 Cu    0.00267    0.02841   -0.02089
  6 Cu   -0.00328   -0.00135   -0.00094
  7 Cu    0.01160    0.02606   -0.00107
  8 Cu    0.00311    0.00363    0.00405
  9 Cu   -0.00415    0.00118   -0.01420
 10 Cu   -0.00165    0.00065   -0.00427
 11 Cu    0.00213    0.00122   -0.01854
 12 Cu    0.00839    0.00849   -0.01366
 13 Cu   -0.00560    0.01602    0.01425
 14 Cu   -0.00136    0.03992   -0.04628
 15 Cu    0.01086    0.01771    0.01370
 16 Cu   -0.00155    0.00484    0.04722
 17 Cu    0.00397    0.00630    0.04197
 18 Cu   -0.00067    0.00503    0.04822
 19 Cu    0.00842   -0.00258    0.04058
 20 Cu    0.00114    0.00035   -0.01183
 21 Cu   -0.01326    0.02423    0.00338
 22 Cu   -0.00572    0.02393   -0.00385
 23 Cu   -0.00088    0.00690   -0.00598
 24 Cu   -0.00072    0.00822   -0.00250
 25 Cu   -0.00244    0.00044    0.00222
 26 Cu   -0.00067   -0.00309   -0.00190
 27 Cu   -0.00262    0.00967   -0.00235
 28 Cu   -0.00472    0.01232   -0.00731
 29 Cu   -0.00201    0.00997   -0.00904
 30 Cu    0.00579    0.00052    0.04313
 31 Cu   -0.00380   -0.00504    0.03013
 32 Cu   -0.01004    0.04591    0.08695
 33 Cu    0.00438    0.01758   -0.01144
 34 Cu   -0.00509    0.00365    0.00491
 35 Cu   -0.00302   -0.00256   -0.00206
 36 Cu   -0.00705    0.00696   -0.01516
 37 Cu    0.00172    0.00430   -0.00511
 38 Cu    0.00369    0.00995    0.04211
 39 Cu   -0.01094   -0.00041    0.04099
 40 Cu   -0.00364    0.01209   -0.02708
 41 Cu    0.00845   -0.03660    0.02682
 42 Cu    0.02677    0.01790   -0.00624
 43 Cu   -0.00213    0.00125   -0.00083
 44 Cu   -0.00336    0.00780   -0.00301
 45 Cu   -0.00287    0.00439   -0.00542
 46 Cu   -0.00174    0.00683   -0.01269
 47 Cu    0.00081    0.01107   -0.00564
 48 H     0.03251   -0.00627   -0.00531
 49 H    -0.01970   -0.00353    0.03982
 50 H     0.01577   -0.02793    0.03648
 51 H     0.04153    0.05337    0.05517
 52 H     0.03020   -0.36636   -0.47292
 53 H    -0.00162    0.00248    0.00105
 54 H    -0.02994    0.00872    0.00449
 55 H     0.01921   -0.02646    0.02186
 56 H    -0.01516    0.07800    0.01309
 57 H    -0.00460    0.00518    0.00756
 58 H    -0.01025   -0.00501   -0.00283
 59 H    -0.00930   -0.01954    0.00677
 60 H     0.00170    0.00418    0.01793
 61 H    -0.01671   -0.01630    0.01233
 62 H    -0.01029   -0.01125    0.00805
 63 H    -0.02473   -0.03177    0.02664
 64 H     0.00100   -0.01997    0.00499
 65 O     0.02254   -0.00357    0.00183
 66 O     0.01503    0.05581   -0.01306
 67 O    -0.00080   -0.01102    0.00207
 68 O     0.01664   -0.02275    0.00614
 69 O    -0.00488    0.00560   -0.00566
 70 O    -0.00848   -0.01060    0.01149
 71 O    -0.03180    0.01717    0.00679
 72 O     0.00664   -0.01030   -0.00940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.183013    1.510143   14.211187    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455453    3.721710   14.205545    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738671    1.503914   14.210699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021228    3.721387   14.209494    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324223    4.487401   16.295487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991474    2.295474   16.430283    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737727    4.480227   16.384577    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465930    2.271624   16.371589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737528    5.928362   14.227929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023239    8.175454   14.191835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304822    5.947125   14.201865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589573    8.181797   14.191507    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596061    6.718483   16.287856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300021    8.948879   16.295791    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028016    6.714329   16.288294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283951    1.510855   14.224922    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587825    3.721058   14.191567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152116    4.486784   16.270689    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592990    2.253548   16.284396    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169064    5.950444   14.191571    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452178    8.175315   14.185882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737075    8.923786   16.272294    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447129    6.707200   16.285635    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171341    8.938722   16.275587    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273928    1.238901   20.074088    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166839    2.097991   19.036860    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828090    2.129479   20.823067    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900582    4.158856   19.687439    ( 0.0000,  0.0000,  0.0000)
  52 H      3.945387    3.326425   17.582872    ( 0.0000,  0.0000,  0.0000)
  53 H      0.660557    3.569054   20.078860    ( 0.0000,  0.0000,  0.0000)
  54 H      0.889745    4.716546   19.039485    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488030    1.305987   20.743963    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234864    3.336832   20.045775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430994    5.886785   20.822300    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708518    6.601832   20.952782    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811505    8.697392   20.050015    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004002    8.751634   19.018659    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607196    7.858259   20.436386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979571    8.495088   18.985132    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672308    5.573739   20.303422    ( 0.0000,  0.0000,  0.0000)
  64 H      4.561174    7.143334   20.552080    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463498    2.118438   19.981455    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876101    4.104074   19.451698    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099989    8.697262   19.946297    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855497    2.189636   21.036552    ( 0.0000,  0.0000,  0.0000)
  69 O      0.002369    6.756708   21.065119    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828886    8.700412   19.989996    ( 0.0000,  0.0000,  0.0000)
  71 O      1.143149    4.456196   19.959634    ( 0.0000,  0.0000,  0.0000)
  72 O      5.079078    6.331356   20.816205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:25  -4.80   +inf  -266.138281    3             
iter:   2  00:06:28  -5.75  -3.64  -266.137223    3             
iter:   3  00:07:31  -6.03  -3.87  -266.137014    3             
iter:   4  00:08:35  -6.57  -4.01  -266.136911    3             
iter:   5  00:09:38  -6.18  -4.20  -266.136950    3             
iter:   6  00:10:41  -6.98  -4.32  -266.136902    3             
iter:   7  00:11:44  -6.63  -4.43  -266.136832    2             
iter:   8  00:12:48  -8.18  -4.69  -266.136836    2             

Converged after 8 iterations.

Dipole moment: (32.717444, 25.041377, -0.951551) |e|*Ang

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

Kinetic:       -613.954357
Potential:     +460.504329
External:        +0.000000
XC:            -123.337678
Entropy (-ST):   -0.546554
Local:          +10.924148
--------------------------
Free energy:   -266.410113
Extrapolated:  -266.136836

Fermi level: -3.10555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37959    0.23484
  0   295     -3.28290    0.21372
  0   296     -3.24142    0.19889
  0   297     -3.13027    0.14037

  1   294     -3.49877    0.24519
  1   295     -3.37607    0.23433
  1   296     -3.33543    0.22719
  1   297     -3.22277    0.19089



Forces in eV/Ang:
  0 Cu   -0.00239    0.00569    0.04694
  1 Cu    0.00605   -0.00544    0.05011
  2 Cu   -0.00239   -0.00506    0.04120
  3 Cu   -0.00117   -0.00494    0.05348
  4 Cu    0.00334    0.00642    0.02209
  5 Cu    0.00272    0.02845   -0.02217
  6 Cu   -0.00214   -0.00180   -0.00315
  7 Cu    0.01161    0.02569   -0.00257
  8 Cu    0.00309    0.00366    0.00414
  9 Cu   -0.00532    0.00076   -0.01233
 10 Cu   -0.00173    0.00002   -0.00525
 11 Cu    0.00296    0.00120   -0.01686
 12 Cu    0.00909    0.00962   -0.01469
 13 Cu   -0.00532    0.01395    0.01346
 14 Cu   -0.00237    0.04324   -0.04261
 15 Cu    0.01071    0.01634    0.01369
 16 Cu   -0.00130    0.00535    0.04808
 17 Cu    0.00415    0.00671    0.04229
 18 Cu   -0.00083    0.00544    0.04841
 19 Cu    0.00851   -0.00199    0.04088
 20 Cu    0.00091   -0.00003   -0.01262
 21 Cu   -0.01210    0.02532    0.00037
 22 Cu   -0.00604    0.02410   -0.00402
 23 Cu   -0.00066    0.00691   -0.00443
 24 Cu   -0.00076    0.00778   -0.00244
 25 Cu   -0.00155    0.00168    0.00088
 26 Cu   -0.00099   -0.00211   -0.00123
 27 Cu   -0.00243    0.01001   -0.00274
 28 Cu   -0.00474    0.01127   -0.00725
 29 Cu   -0.00156    0.01020   -0.00895
 30 Cu    0.00598    0.00010    0.04354
 31 Cu   -0.00368   -0.00562    0.03074
 32 Cu   -0.01015    0.04559    0.08588
 33 Cu    0.00323    0.01706   -0.01299
 34 Cu   -0.00463    0.00349    0.00480
 35 Cu   -0.00243   -0.00235   -0.00334
 36 Cu   -0.00722    0.00764   -0.01551
 37 Cu    0.00186    0.00424   -0.00582
 38 Cu    0.00359    0.01044    0.04244
 39 Cu   -0.01120    0.00012    0.04076
 40 Cu   -0.00393    0.01179   -0.02839
 41 Cu    0.00887   -0.03543    0.02466
 42 Cu    0.02580    0.01866   -0.00921
 43 Cu   -0.00311    0.00177   -0.00150
 44 Cu   -0.00284    0.00772   -0.00270
 45 Cu   -0.00272    0.00374   -0.00594
 46 Cu   -0.00192    0.00740   -0.01234
 47 Cu    0.00112    0.01023   -0.00575
 48 H     0.03204   -0.00632   -0.00432
 49 H    -0.01937   -0.00346    0.04193
 50 H     0.01264   -0.02626    0.03474
 51 H     0.04496    0.05266    0.04596
 52 H     0.02892   -0.36862   -0.47036
 53 H     0.00044    0.00315    0.00145
 54 H    -0.02914    0.00937    0.00456
 55 H     0.01922   -0.02338    0.02020
 56 H    -0.01337    0.08357   -0.00055
 57 H    -0.00510    0.00560    0.00740
 58 H    -0.00826   -0.00469   -0.00221
 59 H    -0.00894   -0.01874    0.00675
 60 H     0.00142    0.00472    0.01827
 61 H    -0.01630   -0.01597    0.01159
 62 H    -0.01001   -0.01172    0.00729
 63 H    -0.02203   -0.02922    0.02465
 64 H     0.00060   -0.02113    0.00521
 65 O     0.01821   -0.00325    0.00018
 66 O     0.01092    0.04189   -0.00211
 67 O    -0.00040   -0.01221    0.00311
 68 O     0.01594   -0.02086    0.00186
 69 O    -0.00679    0.00446   -0.00594
 70 O    -0.00715   -0.00864    0.01015
 71 O    -0.03018    0.01691    0.00794
 72 O     0.00378   -0.01528   -0.01190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    H   H  H       O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      Hu          |  
 |    Cu    Cu    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     1.182902    1.510026   14.210969    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455152    3.721662   14.204345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738585    1.503759   14.210457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021388    3.721281   14.208163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324225    4.487200   16.295301    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991754    2.295343   16.428996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737911    4.480027   16.380634    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466044    2.271842   16.370809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737466    5.928898   14.226916    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023234    8.175565   14.191711    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304671    5.946928   14.201983    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589534    8.181382   14.191278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595976    6.718343   16.287768    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299951    8.948869   16.295410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027767    6.714356   16.287991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284039    1.510646   14.224546    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587749    3.720896   14.191581    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152089    4.486651   16.270336    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593055    2.253379   16.284214    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169030    5.950289   14.191590    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452023    8.175442   14.185772    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736945    8.923757   16.272277    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447149    6.707132   16.285248    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171301    8.938786   16.275304    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275564    1.238960   20.073835    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166189    2.098068   19.038346    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828873    2.128771   20.826253    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901655    4.159125   19.684108    ( 0.0000,  0.0000,  0.0000)
  52 H      3.944242    3.325616   17.578738    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661221    3.569033   20.078756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888405    4.717116   19.039782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488816    1.305192   20.746928    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234470    3.336538   20.042115    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430823    5.886579   20.822746    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708013    6.601082   20.952668    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811242    8.696206   20.050463    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004360    8.751875   19.019811    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606794    7.858330   20.436584    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979150    8.494948   18.985358    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671829    5.573303   20.302982    ( 0.0000,  0.0000,  0.0000)
  64 H      4.560464    7.142777   20.551652    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464758    2.118486   19.982086    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876162    4.101254   19.444236    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099953    8.696976   19.946485    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855751    2.189946   21.036828    ( 0.0000,  0.0000,  0.0000)
  69 O      0.001756    6.756367   21.065139    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828674    8.699665   19.990958    ( 0.0000,  0.0000,  0.0000)
  71 O      1.143595    4.456351   19.959371    ( 0.0000,  0.0000,  0.0000)
  72 O      5.077785    6.330612   20.816460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:28  -4.60   +inf  -266.141892    3             
iter:   2  00:15:31  -5.63  -3.55  -266.140173    3             
iter:   3  00:16:35  -5.74  -3.84  -266.139828    3             
iter:   4  00:17:38  -6.64  -3.98  -266.139720    2             
iter:   5  00:18:41  -6.02  -4.13  -266.139722    3             
iter:   6  00:19:44  -6.80  -4.27  -266.139673    3             
iter:   7  00:20:48  -6.40  -4.34  -266.139653    2             
iter:   8  00:21:51  -7.84  -4.60  -266.139644    2             

Converged after 8 iterations.

Dipole moment: (32.777600, 25.039870, -0.948429) |e|*Ang

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

Kinetic:       -613.933397
Potential:     +460.490874
External:        +0.000000
XC:            -123.350182
Entropy (-ST):   -0.546390
Local:          +10.926255
--------------------------
Free energy:   -266.412839
Extrapolated:  -266.139644

Fermi level: -3.10325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37743    0.23486
  0   295     -3.28075    0.21377
  0   296     -3.23892    0.19880
  0   297     -3.12809    0.14045

  1   294     -3.49633    0.24519
  1   295     -3.37397    0.23436
  1   296     -3.33316    0.22720
  1   297     -3.22034    0.19083



Forces in eV/Ang:
  0 Cu   -0.00213    0.00641    0.04601
  1 Cu    0.00599   -0.00468    0.04774
  2 Cu   -0.00226   -0.00416    0.04119
  3 Cu   -0.00089   -0.00411    0.05175
  4 Cu    0.00312    0.00623    0.01966
  5 Cu    0.00230    0.02781   -0.02271
  6 Cu   -0.00186   -0.00225   -0.00506
  7 Cu    0.01142    0.02569   -0.00305
  8 Cu    0.00316    0.00300    0.00443
  9 Cu   -0.00296    0.00105   -0.00901
 10 Cu   -0.00109    0.00105   -0.00475
 11 Cu    0.00196    0.00139   -0.01218
 12 Cu    0.00782    0.00865   -0.01462
 13 Cu   -0.00434    0.01290    0.01168
 14 Cu   -0.00248    0.04581   -0.03960
 15 Cu    0.01119    0.01568    0.01480
 16 Cu   -0.00189    0.00457    0.04573
 17 Cu    0.00375    0.00599    0.04173
 18 Cu   -0.00051    0.00497    0.04663
 19 Cu    0.00823   -0.00293    0.03974
 20 Cu    0.00086   -0.00022   -0.01238
 21 Cu   -0.01269    0.02592   -0.00149
 22 Cu   -0.00569    0.02442   -0.00369
 23 Cu   -0.00105    0.00478   -0.00351
 24 Cu   -0.00112    0.00788   -0.00274
 25 Cu   -0.00155    0.00200    0.00007
 26 Cu   -0.00047   -0.00080   -0.00112
 27 Cu   -0.00280    0.01017   -0.00237
 28 Cu   -0.00427    0.01209   -0.00635
 29 Cu   -0.00053    0.00848   -0.00954
 30 Cu    0.00560    0.00081    0.04244
 31 Cu   -0.00389   -0.00499    0.02881
 32 Cu   -0.00960    0.04472    0.08516
 33 Cu    0.00302    0.01664   -0.01545
 34 Cu   -0.00511    0.00391    0.00627
 35 Cu   -0.00324   -0.00225   -0.00327
 36 Cu   -0.00656    0.00663   -0.01482
 37 Cu    0.00119    0.00491   -0.00412
 38 Cu    0.00383    0.00965    0.04119
 39 Cu   -0.01052   -0.00074    0.04077
 40 Cu   -0.00305    0.01161   -0.02759
 41 Cu    0.00792   -0.03484    0.02377
 42 Cu    0.02589    0.01970   -0.01108
 43 Cu   -0.00243    0.00298   -0.00300
 44 Cu   -0.00279    0.00713   -0.00361
 45 Cu   -0.00226    0.00514   -0.00606
 46 Cu   -0.00207    0.00663   -0.01296
 47 Cu    0.00069    0.01049   -0.00545
 48 H     0.02940   -0.00346   -0.00373
 49 H    -0.02249   -0.00371    0.03336
 50 H     0.01115   -0.02399    0.03202
 51 H     0.04595    0.05142    0.03556
 52 H     0.02693   -0.37073   -0.46727
 53 H     0.00244    0.00345    0.00197
 54 H    -0.02768    0.00950    0.00645
 55 H     0.01878   -0.01949    0.01795
 56 H    -0.00960    0.08540   -0.01408
 57 H    -0.00452    0.00379    0.00662
 58 H    -0.00654   -0.00441   -0.00151
 59 H    -0.00757   -0.01749    0.00677
 60 H     0.00132    0.00568    0.01750
 61 H    -0.01557   -0.01538    0.01068
 62 H    -0.00972   -0.01220    0.00614
 63 H    -0.02036   -0.02875    0.02042
 64 H    -0.00155   -0.02032    0.00467
 65 O     0.01970   -0.00582    0.01033
 66 O     0.00820    0.03167    0.01364
 67 O    -0.00033   -0.01338    0.00504
 68 O     0.01330   -0.01885   -0.00092
 69 O    -0.00982    0.00568   -0.00540
 70 O    -0.00684   -0.00707    0.01028
 71 O    -0.02869    0.01775    0.00757
 72 O     0.00345   -0.02087   -0.01190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO       O  H       |  
 |    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     1.182758    1.509873   14.210716    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454798    3.721603   14.202946    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738490    1.503583   14.210150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021586    3.721153   14.206630    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324210    4.486954   16.295014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992099    2.295153   16.427392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738107    4.479831   16.375972    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466184    2.272084   16.369853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737385    5.929521   14.225715    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023213    8.175713   14.191563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304503    5.946710   14.202091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589488    8.180910   14.191031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595862    6.718180   16.287659    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299863    8.948879   16.294955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027470    6.714353   16.287564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284148    1.510401   14.224121    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587648    3.720689   14.191573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152071    4.486480   16.269874    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593108    2.253190   16.284008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168976    5.950128   14.191575    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451843    8.175604   14.185632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736796    8.923772   16.272241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447179    6.707041   16.284724    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171245    8.938875   16.274949    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277552    1.239061   20.073564    ( 0.0000,  0.0000,  0.0000)
  49 H      7.165356    2.098173   19.040236    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829706    2.128023   20.829961    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903074    4.159302   19.679699    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942796    3.324523   17.573719    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662209    3.569023   20.078622    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886789    4.717853   19.040158    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489747    1.304380   20.750351    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234062    3.336164   20.037241    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430591    5.886314   20.823293    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707432    6.600134   20.952556    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810945    8.694755   20.051023    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004809    8.752220   19.021248    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606311    7.858427   20.436800    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978644    8.494758   18.985621    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671327    5.572812   20.302291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.559564    7.142047   20.551128    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466178    2.118515   19.982914    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876158    4.097361   19.435206    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099953    8.696583   19.946732    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855962    2.190516   21.036797    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000952    6.755915   21.065142    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828446    8.698892   19.992144    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144278    4.456544   19.959028    ( 0.0000,  0.0000,  0.0000)
  72 O      5.076092    6.329578   20.816729    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:32  -4.46   +inf  -266.145273    3             
iter:   2  00:24:35  -5.56  -3.50  -266.143444    3             
iter:   3  00:25:39  -5.66  -3.76  -266.143016    3             
iter:   4  00:26:42  -6.44  -3.94  -266.142923    2             
iter:   5  00:27:45  -5.76  -4.04  -266.142999    3             
iter:   6  00:28:49  -6.62  -4.20  -266.142901    3             
iter:   7  00:29:52  -5.90  -4.27  -266.142833    3             
iter:   8  00:30:55  -7.61  -4.52  -266.142817    2             

Converged after 8 iterations.

Dipole moment: (32.856654, 25.034684, -0.944426) |e|*Ang

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

Kinetic:       -613.775991
Potential:     +460.363864
External:        +0.000000
XC:            -123.386603
Entropy (-ST):   -0.546307
Local:          +10.929067
--------------------------
Free energy:   -266.415970
Extrapolated:  -266.142817

Fermi level: -3.09949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37398    0.23491
  0   295     -3.27698    0.21376
  0   296     -3.23490    0.19870
  0   297     -3.12449    0.14054

  1   294     -3.49243    0.24518
  1   295     -3.37045    0.23440
  1   296     -3.32948    0.22722
  1   297     -3.21632    0.19071



Forces in eV/Ang:
  0 Cu   -0.00263    0.00518    0.04785
  1 Cu    0.00579   -0.00598    0.05300
  2 Cu   -0.00229   -0.00585    0.04094
  3 Cu   -0.00112   -0.00555    0.05541
  4 Cu    0.00326    0.00411    0.01599
  5 Cu    0.00324    0.03007   -0.02483
  6 Cu    0.00016   -0.00235   -0.00750
  7 Cu    0.01134    0.02633   -0.00544
  8 Cu    0.00362    0.00579    0.00423
  9 Cu   -0.00680   -0.00069   -0.00748
 10 Cu   -0.00197    0.00089   -0.00709
 11 Cu    0.00353    0.00086   -0.01236
 12 Cu    0.00979    0.01105   -0.01599
 13 Cu   -0.00515    0.01039    0.01115
 14 Cu   -0.00448    0.05011   -0.03287
 15 Cu    0.01083    0.01442    0.01421
 16 Cu   -0.00089    0.00618    0.05110
 17 Cu    0.00455    0.00695    0.04319
 18 Cu   -0.00125    0.00601    0.04996
 19 Cu    0.00853   -0.00133    0.04193
 20 Cu   -0.00019   -0.00148   -0.01419
 21 Cu   -0.00967    0.02639   -0.00607
 22 Cu   -0.00697    0.02292   -0.00399
 23 Cu    0.00003    0.00474   -0.00111
 24 Cu   -0.00123    0.00684   -0.00205
 25 Cu   -0.00024    0.00282   -0.00228
 26 Cu   -0.00195    0.00070    0.00023
 27 Cu   -0.00180    0.00961   -0.00206
 28 Cu   -0.00527    0.00919   -0.00533
 29 Cu   -0.00095    0.00980   -0.00688
 30 Cu    0.00612   -0.00047    0.04475
 31 Cu   -0.00343   -0.00615    0.03306
 32 Cu   -0.01050    0.04618    0.08363
 33 Cu    0.00081    0.01632   -0.01607
 34 Cu   -0.00410    0.00487    0.00417
 35 Cu   -0.00087   -0.00206   -0.00618
 36 Cu   -0.00697    0.00814   -0.01454
 37 Cu    0.00262    0.00549   -0.00589
 38 Cu    0.00356    0.01120    0.04399
 39 Cu   -0.01164    0.00059    0.04039
 40 Cu   -0.00431    0.01056   -0.03142
 41 Cu    0.01002   -0.03305    0.01955
 42 Cu    0.02392    0.01887   -0.01593
 43 Cu   -0.00472    0.00100   -0.00280
 44 Cu   -0.00094    0.00769   -0.00168
 45 Cu   -0.00241    0.00286   -0.00561
 46 Cu   -0.00204    0.00782   -0.00953
 47 Cu    0.00250    0.00897   -0.00375
 48 H     0.02579   -0.00004   -0.00339
 49 H    -0.02676   -0.00429    0.02128
 50 H     0.01126   -0.02149    0.02883
 51 H     0.03948    0.04896    0.02551
 52 H     0.02507   -0.37439   -0.46346
 53 H     0.00420    0.00323    0.00249
 54 H    -0.02599    0.00985    0.00852
 55 H     0.01755   -0.01613    0.01502
 56 H    -0.00197    0.07613   -0.02165
 57 H    -0.00373    0.00135    0.00544
 58 H    -0.00690   -0.00445   -0.00117
 59 H    -0.00574   -0.01607    0.00641
 60 H     0.00150    0.00660    0.01472
 61 H    -0.01465   -0.01471    0.00931
 62 H    -0.00907   -0.01269    0.00544
 63 H    -0.02049   -0.03125    0.01276
 64 H    -0.00415   -0.01970    0.00371
 65 O     0.02299   -0.00812    0.02182
 66 O     0.00697    0.03178    0.03510
 67 O    -0.00103   -0.01508    0.00502
 68 O     0.01203   -0.01995    0.00348
 69 O    -0.01108    0.00675   -0.00448
 70 O    -0.00621   -0.00762    0.01016
 71 O    -0.02839    0.01969    0.00539
 72 O     0.00440   -0.02187   -0.00992

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.182577    1.509720   14.210423    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454322    3.721509   14.201346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738374    1.503384   14.209734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021851    3.720993   14.204866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324204    4.486697   16.294588    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992500    2.294865   16.425438    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738278    4.479682   16.370639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466336    2.272332   16.368686    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737297    5.930242   14.224344    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023172    8.175897   14.191405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304334    5.946483   14.202156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589407    8.180395   14.190792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595730    6.717985   16.287545    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299735    8.948875   16.294445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027106    6.714337   16.287030    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284299    1.510128   14.223616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587555    3.720430   14.191496    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152060    4.486292   16.269293    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593161    2.252988   16.283759    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168860    5.949929   14.191528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451661    8.175820   14.185492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736622    8.923812   16.272201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447226    6.706944   16.284093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171194    8.938972   16.274551    ( 0.0000,  0.0000,  0.0000)
  48 H      0.279884    1.239271   20.073283    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164239    2.098310   19.042406    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830579    2.127306   20.834141    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904780    4.159275   19.673913    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940989    3.323104   17.567827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663641    3.569019   20.078447    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884888    4.718792   19.040649    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490800    1.303635   20.754173    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233758    3.335471   20.030912    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430304    5.885930   20.823941    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706756    6.598944   20.952457    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810640    8.693016   20.051707    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005374    8.752706   19.022974    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605754    7.858569   20.437009    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978051    8.494502   18.985910    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670805    5.572232   20.301181    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558399    7.141140   20.550476    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467835    2.118487   19.984160    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876077    4.092226   19.424840    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099985    8.696044   19.947043    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856090    2.191377   21.036451    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000094    6.755341   21.065138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828212    8.698101   19.993588    ( 0.0000,  0.0000,  0.0000)
  71 O      1.145271    4.456809   19.958538    ( 0.0000,  0.0000,  0.0000)
  72 O      5.073936    6.328204   20.817049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:40  -4.18   +inf  -266.152221    3             
iter:   2  00:35:44  -5.30  -3.42  -266.147976    3             
iter:   3  00:36:47  -5.23  -3.68  -266.146518    3             
iter:   4  00:37:50  -5.44  -3.93  -266.146477    2             
iter:   5  00:38:53  -5.98  -3.99  -266.146527    2             
iter:   6  00:39:56  -6.10  -4.07  -266.146268    3             
iter:   7  00:41:00  -5.87  -4.28  -266.146338    2             
iter:   8  00:42:03  -7.27  -4.41  -266.146314    2             
iter:   9  00:43:06  -6.30  -4.52  -266.146236    2             
iter:  10  00:44:09  -7.84  -4.78  -266.146230    2             

Converged after 10 iterations.

Dipole moment: (32.954285, 25.027252, -0.940711) |e|*Ang

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

Kinetic:       -613.823182
Potential:     +460.431896
External:        +0.000000
XC:            -123.407191
Entropy (-ST):   -0.546052
Local:          +10.925273
--------------------------
Free energy:   -266.419256
Extrapolated:  -266.146230

Fermi level: -3.09663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37133    0.23494
  0   295     -3.27431    0.21382
  0   296     -3.23176    0.19858
  0   297     -3.12170    0.14059

  1   294     -3.48929    0.24517
  1   295     -3.36788    0.23444
  1   296     -3.32669    0.22723
  1   297     -3.21329    0.19063



Forces in eV/Ang:
  0 Cu   -0.00222    0.00591    0.04680
  1 Cu    0.00612   -0.00530    0.04966
  2 Cu   -0.00253   -0.00466    0.04137
  3 Cu   -0.00117   -0.00470    0.05314
  4 Cu    0.00300    0.00427    0.01349
  5 Cu    0.00191    0.02830   -0.02535
  6 Cu    0.00063   -0.00331   -0.00974
  7 Cu    0.01174    0.02566   -0.00565
  8 Cu    0.00294    0.00318    0.00490
  9 Cu   -0.00261    0.00051   -0.00367
 10 Cu   -0.00099    0.00186   -0.00550
 11 Cu    0.00126    0.00145   -0.00651
 12 Cu    0.00720    0.00973   -0.01525
 13 Cu   -0.00560    0.01072    0.00915
 14 Cu   -0.00441    0.05101   -0.02945
 15 Cu    0.01350    0.01531    0.01703
 16 Cu   -0.00139    0.00520    0.04764
 17 Cu    0.00388    0.00648    0.04238
 18 Cu   -0.00075    0.00550    0.04783
 19 Cu    0.00852   -0.00225    0.04057
 20 Cu    0.00011   -0.00100   -0.01321
 21 Cu   -0.01080    0.02747   -0.00756
 22 Cu   -0.00638    0.02378   -0.00341
 23 Cu   -0.00096    0.00305   -0.00176
 24 Cu   -0.00093    0.00639   -0.00170
 25 Cu   -0.00033    0.00407   -0.00208
 26 Cu   -0.00089    0.00177    0.00149
 27 Cu   -0.00197    0.01172   -0.00221
 28 Cu   -0.00302    0.00812   -0.00484
 29 Cu    0.00194    0.00924   -0.00876
 30 Cu    0.00596    0.00032    0.04351
 31 Cu   -0.00371   -0.00562    0.03054
 32 Cu   -0.00968    0.04434    0.08326
 33 Cu    0.00035    0.01546   -0.01935
 34 Cu   -0.00430    0.00380    0.00611
 35 Cu   -0.00229   -0.00145   -0.00532
 36 Cu   -0.00551    0.00738   -0.01375
 37 Cu    0.00217    0.00503   -0.00385
 38 Cu    0.00355    0.01019    0.04244
 39 Cu   -0.01093   -0.00021    0.04076
 40 Cu   -0.00325    0.01100   -0.02940
 41 Cu    0.00847   -0.03238    0.01939
 42 Cu    0.02420    0.02077   -0.01723
 43 Cu   -0.00341    0.00409   -0.00349
 44 Cu   -0.00222    0.00585   -0.00203
 45 Cu   -0.00225    0.00417   -0.00664
 46 Cu   -0.00444    0.00833   -0.01143
 47 Cu    0.00052    0.00722   -0.00331
 48 H     0.02055    0.00015   -0.00217
 49 H    -0.02561   -0.00478    0.01900
 50 H     0.01040   -0.01780    0.02057
 51 H     0.02562    0.04470    0.02439
 52 H     0.02235   -0.37671   -0.45606
 53 H     0.00443    0.00331    0.00333
 54 H    -0.02255    0.00952    0.00797
 55 H     0.01431   -0.01306    0.00678
 56 H     0.00864    0.05615   -0.01321
 57 H    -0.00350    0.00078    0.00398
 58 H    -0.01004   -0.00396   -0.00110
 59 H    -0.00344   -0.01212    0.00537
 60 H     0.00093    0.00722    0.01088
 61 H    -0.01356   -0.01434    0.00788
 62 H    -0.00753   -0.01257    0.00640
 63 H    -0.02150   -0.03633    0.00401
 64 H    -0.00408   -0.02046    0.00401
 65 O     0.02196   -0.01095    0.02110
 66 O     0.01668    0.06411    0.04790
 67 O     0.00066   -0.01521    0.00055
 68 O     0.01080   -0.01640   -0.00233
 69 O    -0.00710    0.00928   -0.00574
 70 O    -0.00818   -0.00678    0.01015
 71 O    -0.02843    0.02147    0.00143
 72 O     0.01055   -0.01282   -0.00496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.182333    1.509514   14.210101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453782    3.721396   14.199575    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738250    1.503183   14.209222    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022149    3.720807   14.202941    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324153    4.486403   16.293998    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992949    2.294469   16.423044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738408    4.479586   16.364612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466532    2.272598   16.367311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737177    5.931042   14.222761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023108    8.176122   14.191250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304165    5.946272   14.202172    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589302    8.179848   14.190605    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595569    6.717794   16.287440    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299597    8.948844   16.293899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026705    6.714289   16.286323    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284498    1.509803   14.223059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587443    3.720113   14.191353    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152087    4.486068   16.268582    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593196    2.252767   16.283517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168692    5.949749   14.191431    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451452    8.176076   14.185355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736418    8.923928   16.272156    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447252    6.706851   16.283289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171106    8.939050   16.274128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282533    1.239626   20.073021    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162781    2.098485   19.044887    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831451    2.126763   20.838620    ( 0.0000,  0.0000,  0.0000)
  51 H      2.906541    4.158826   19.666425    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938707    3.321314   17.561133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.665693    3.569015   20.078217    ( 0.0000,  0.0000,  0.0000)
  54 H      0.882717    4.719985   19.041263    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491907    1.303082   20.758196    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233805    3.333861   20.023032    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429958    5.885368   20.824687    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705892    6.597442   20.952380    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810381    8.690990   20.052527    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006084    8.753398   19.024985    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605132    7.858779   20.437172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977384    8.494169   18.986244    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670242    5.571452   20.299355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.556898    7.140017   20.549664    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469771    2.118334   19.985931    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876130    4.086182   19.413279    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100096    8.695320   19.947335    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856077    2.192679   21.035567    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001366    6.754650   21.065090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827929    8.697336   19.995361    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146696    4.457201   19.957754    ( 0.0000,  0.0000,  0.0000)
  72 O      5.071307    6.326604   20.817539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:50  -4.21   +inf  -266.153983    3             
iter:   2  00:46:53  -5.23  -3.38  -266.150942    3             
iter:   3  00:47:56  -5.55  -3.57  -266.150347    3             
iter:   4  00:49:00  -5.90  -3.68  -266.149900    3             
iter:   5  00:50:03  -5.56  -3.93  -266.150025    3             
iter:   6  00:51:06  -6.35  -3.96  -266.149828    3             
iter:   7  00:52:09  -6.12  -4.13  -266.149715    3             
iter:   8  00:53:12  -7.10  -4.39  -266.149685    2             
iter:   9  00:54:16  -6.40  -4.38  -266.149702    2             
iter:  10  00:55:19  -7.31  -4.58  -266.149670    2             
iter:  11  00:56:22  -7.71  -4.67  -266.149687    2             

Converged after 11 iterations.

Dipole moment: (33.074165, 25.017174, -0.936686) |e|*Ang

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

Kinetic:       -613.699243
Potential:     +460.346229
External:        +0.000000
XC:            -123.447649
Entropy (-ST):   -0.545843
Local:          +10.923898
--------------------------
Free energy:   -266.422608
Extrapolated:  -266.149687

Fermi level: -3.09274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36775    0.23498
  0   295     -3.27053    0.21386
  0   296     -3.22753    0.19845
  0   297     -3.11796    0.14068

  1   294     -3.48506    0.24515
  1   295     -3.36433    0.23449
  1   296     -3.32290    0.22725
  1   297     -3.20919    0.19054



Forces in eV/Ang:
  0 Cu   -0.00221    0.00620    0.04812
  1 Cu    0.00604   -0.00506    0.05072
  2 Cu   -0.00244   -0.00432    0.04270
  3 Cu   -0.00107   -0.00449    0.05420
  4 Cu    0.00281    0.00342    0.01022
  5 Cu    0.00158    0.02838   -0.02596
  6 Cu    0.00167   -0.00403   -0.01193
  7 Cu    0.01173    0.02574   -0.00630
  8 Cu    0.00272    0.00301    0.00591
  9 Cu   -0.00160    0.00078    0.00020
 10 Cu   -0.00081    0.00228   -0.00502
 11 Cu    0.00045    0.00200   -0.00178
 12 Cu    0.00790    0.01027   -0.01459
 13 Cu   -0.00647    0.01013    0.00932
 14 Cu   -0.00496    0.05131   -0.02055
 15 Cu    0.01487    0.01544    0.02060
 16 Cu   -0.00149    0.00498    0.04865
 17 Cu    0.00388    0.00621    0.04366
 18 Cu   -0.00075    0.00530    0.04880
 19 Cu    0.00840   -0.00251    0.04173
 20 Cu   -0.00026   -0.00115   -0.01276
 21 Cu   -0.01038    0.02811   -0.01025
 22 Cu   -0.00648    0.02338   -0.00290
 23 Cu   -0.00105    0.00173   -0.00009
 24 Cu   -0.00102    0.00556   -0.00043
 25 Cu    0.00001    0.00482   -0.00197
 26 Cu   -0.00083    0.00348    0.00333
 27 Cu   -0.00172    0.01230   -0.00036
 28 Cu   -0.00174    0.00600   -0.00226
 29 Cu    0.00412    0.01054   -0.00728
 30 Cu    0.00586    0.00068    0.04478
 31 Cu   -0.00371   -0.00541    0.03177
 32 Cu   -0.00942    0.04381    0.08288
 33 Cu   -0.00071    0.01463   -0.02152
 34 Cu   -0.00385    0.00373    0.00717
 35 Cu   -0.00200   -0.00086   -0.00470
 36 Cu   -0.00624    0.00771   -0.01170
 37 Cu    0.00262    0.00503   -0.00210
 38 Cu    0.00366    0.00993    0.04352
 39 Cu   -0.01081   -0.00048    0.04206
 40 Cu   -0.00292    0.01092   -0.02893
 41 Cu    0.00824   -0.03093    0.01789
 42 Cu    0.02351    0.02142   -0.01990
 43 Cu   -0.00330    0.00477   -0.00290
 44 Cu   -0.00186    0.00476   -0.00094
 45 Cu   -0.00204    0.00308   -0.00568
 46 Cu   -0.00631    0.00998   -0.00961
 47 Cu   -0.00016    0.00558   -0.00046
 48 H     0.02028   -0.00613    0.00013
 49 H    -0.01954   -0.00498    0.03436
 50 H     0.00943   -0.01462    0.01648
 51 H     0.01341    0.03731    0.02242
 52 H     0.01916   -0.37948   -0.44999
 53 H     0.00631    0.00539    0.00370
 54 H    -0.02257    0.01170    0.00150
 55 H     0.01072   -0.01188    0.00160
 56 H     0.01678    0.03260   -0.00339
 57 H    -0.00516    0.00389    0.00405
 58 H    -0.01325   -0.00356   -0.00098
 59 H    -0.00477   -0.00913    0.00494
 60 H    -0.00001    0.00780    0.01165
 61 H    -0.01263   -0.01446    0.00639
 62 H    -0.00664   -0.01350    0.00451
 63 H    -0.01789   -0.03210    0.00232
 64 H    -0.00440   -0.02165    0.00456
 65 O     0.01009   -0.00074   -0.00304
 66 O     0.01727    0.08320    0.04841
 67 O     0.00054   -0.01467   -0.00064
 68 O     0.01474   -0.01919    0.01086
 69 O    -0.00249    0.00375   -0.00588
 70 O    -0.00155   -0.00929    0.00302
 71 O    -0.02802    0.01817    0.00726
 72 O     0.00413   -0.01694   -0.01039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.182006    1.509246   14.209781    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453200    3.721275   14.197726    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738122    1.503003   14.208631    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022455    3.720609   14.200969    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324066    4.486091   16.293239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993419    2.293950   16.420229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738463    4.479554   16.358119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466777    2.272875   16.365794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737019    5.931888   14.221010    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023014    8.176385   14.191139    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304003    5.946103   14.202142    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589169    8.179308   14.190539    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595380    6.717634   16.287415    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299468    8.948749   16.293402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026306    6.714237   16.285454    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284755    1.509421   14.222491    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587317    3.719744   14.191155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152140    4.485819   16.267777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593205    2.252532   16.283351    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168464    5.949612   14.191300    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451218    8.176360   14.185258    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736184    8.924123   16.272148    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447213    6.706803   16.282337    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170954    8.939076   16.273766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285506    1.239998   20.072842    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161082    2.098710   19.048070    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832260    2.126553   20.843159    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908060    4.157665   19.657125    ( 0.0000,  0.0000,  0.0000)
  52 H      3.935899    3.319072   17.553805    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668537    3.569052   20.077907    ( 0.0000,  0.0000,  0.0000)
  54 H      0.880276    4.721514   19.041842    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492946    1.302816   20.762144    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234448    3.330582   20.013857    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429513    5.884665   20.825543    ( 0.0000,  0.0000,  0.0000)
  58 H      6.704737    6.595586   20.952335    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810144    8.688715   20.053485    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006941    8.754341   19.027326    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604467    7.859058   20.437243    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976659    8.493730   18.986575    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669714    5.570559   20.296695    ( 0.0000,  0.0000,  0.0000)
  64 H      4.555015    7.138649   20.548687    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471733    2.118285   19.987732    ( 0.0000,  0.0000,  0.0000)
  66 O      3.876386    4.079639   19.400750    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100298    8.694404   19.947568    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855986    2.194385   21.034388    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002780    6.753689   21.064973    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827749    8.696580   19.997327    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148649    4.457659   19.956751    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068005    6.324697   20.818093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:03  -4.08   +inf  -266.163963    3             
iter:   2  00:59:06  -4.57  -3.18  -266.158644    3             
iter:   3  01:00:09  -5.27  -3.32  -266.153900    3             
iter:   4  01:01:12  -5.61  -3.61  -266.153163    3             
iter:   5  01:02:15  -5.43  -3.88  -266.153385    3             
iter:   6  01:03:19  -6.29  -3.85  -266.153143    3             
iter:   7  01:04:22  -5.89  -4.06  -266.152949    3             
iter:   8  01:05:25  -6.91  -4.37  -266.152904    2             
iter:   9  01:06:28  -6.42  -4.34  -266.152902    2             
iter:  10  01:07:32  -7.59  -4.62  -266.152887    2             

Converged after 10 iterations.

Dipole moment: (33.206572, 25.005995, -0.930177) |e|*Ang

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

Kinetic:       -613.454608
Potential:     +460.146708
External:        +0.000000
XC:            -123.497417
Entropy (-ST):   -0.545677
Local:          +10.925268
--------------------------
Free energy:   -266.425726
Extrapolated:  -266.152887

Fermi level: -3.08774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36296    0.23501
  0   295     -3.26568    0.21391
  0   296     -3.22228    0.19834
  0   297     -3.11315    0.14080

  1   294     -3.47963    0.24513
  1   295     -3.35960    0.23453
  1   296     -3.31799    0.22727
  1   297     -3.20385    0.19038



Forces in eV/Ang:
  0 Cu   -0.00218    0.00630    0.04762
  1 Cu    0.00606   -0.00513    0.05000
  2 Cu   -0.00257   -0.00411    0.04253
  3 Cu   -0.00116   -0.00453    0.05347
  4 Cu    0.00264    0.00218    0.00408
  5 Cu    0.00089    0.02797   -0.02905
  6 Cu    0.00335   -0.00503   -0.01707
  7 Cu    0.01211    0.02521   -0.00958
  8 Cu    0.00341    0.00288    0.00471
  9 Cu   -0.00180    0.00092    0.00150
 10 Cu   -0.00102    0.00142   -0.00768
 11 Cu    0.00074    0.00282   -0.00033
 12 Cu    0.00865    0.01111   -0.01748
 13 Cu   -0.00647    0.01013    0.00639
 14 Cu   -0.00410    0.05337   -0.01522
 15 Cu    0.01526    0.01469    0.01932
 16 Cu   -0.00132    0.00489    0.04797
 17 Cu    0.00384    0.00607    0.04376
 18 Cu   -0.00074    0.00519    0.04769
 19 Cu    0.00846   -0.00245    0.04111
 20 Cu   -0.00028   -0.00116   -0.01404
 21 Cu   -0.00917    0.02945   -0.01599
 22 Cu   -0.00664    0.02367   -0.00432
 23 Cu   -0.00103    0.00086    0.00053
 24 Cu   -0.00053    0.00474   -0.00279
 25 Cu    0.00107    0.00617   -0.00458
 26 Cu   -0.00059    0.00431    0.00086
 27 Cu   -0.00146    0.01175   -0.00466
 28 Cu   -0.00118    0.00485   -0.00474
 29 Cu    0.00523    0.01034   -0.00974
 30 Cu    0.00597    0.00080    0.04458
 31 Cu   -0.00362   -0.00557    0.03115
 32 Cu   -0.00919    0.04280    0.08058
 33 Cu   -0.00241    0.01344   -0.02628
 34 Cu   -0.00388    0.00360    0.00568
 35 Cu   -0.00157    0.00046   -0.00649
 36 Cu   -0.00783    0.00867   -0.01475
 37 Cu    0.00311    0.00550   -0.00556
 38 Cu    0.00350    0.00980    0.04289
 39 Cu   -0.01083   -0.00048    0.04158
 40 Cu   -0.00310    0.01096   -0.03042
 41 Cu    0.00812   -0.02888    0.01413
 42 Cu    0.02206    0.02275   -0.02568
 43 Cu   -0.00383    0.00591   -0.00500
 44 Cu   -0.00208    0.00404   -0.00328
 45 Cu   -0.00187    0.00095   -0.00996
 46 Cu   -0.00697    0.01027   -0.01212
 47 Cu    0.00011    0.00503   -0.00374
 48 H     0.01591   -0.00549    0.00161
 49 H    -0.02085   -0.00603    0.02887
 50 H     0.01063   -0.01123    0.01382
 51 H     0.01119    0.02836    0.02122
 52 H     0.01578   -0.38211   -0.44559
 53 H     0.00703    0.00568    0.00411
 54 H    -0.02237    0.01278    0.00080
 55 H     0.00784   -0.00978   -0.00138
 56 H     0.01484    0.02671   -0.00265
 57 H    -0.00480    0.00272    0.00363
 58 H    -0.01205   -0.00297   -0.00012
 59 H    -0.00321   -0.00647    0.00482
 60 H     0.00001    0.00903    0.00838
 61 H    -0.01213   -0.01616    0.00606
 62 H    -0.00612   -0.01500    0.00032
 63 H    -0.01485   -0.02804    0.00230
 64 H    -0.00597   -0.02229    0.00493
 65 O     0.01170    0.00070    0.00195
 66 O     0.02080    0.09730    0.09676
 67 O     0.00099   -0.01079    0.00255
 68 O     0.01485   -0.01998    0.01819
 69 O    -0.00752    0.00367   -0.00542
 70 O    -0.00066   -0.00957    0.00234
 71 O    -0.02570    0.01788    0.00878
 72 O    -0.00164   -0.02561   -0.01634

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.181593    1.508900   14.209445    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452572    3.721152   14.195854    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737985    1.502842   14.207893    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022765    3.720419   14.199028    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323947    4.485790   16.292196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993901    2.293294   16.416905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738428    4.479667   16.351347    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467039    2.273124   16.364072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736812    5.932740   14.219115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022894    8.176678   14.191031    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303884    5.946032   14.201985    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589004    8.178807   14.190574    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595159    6.717507   16.287395    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299354    8.948559   16.292936    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025929    6.714172   16.284329    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285072    1.508977   14.221897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587183    3.719348   14.190849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152176    4.485571   16.266782    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593174    2.252308   16.283215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168141    5.949571   14.191075    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450948    8.176664   14.185157    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735914    8.924377   16.272094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447083    6.706819   16.281146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170723    8.939029   16.273421    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288714    1.240401   20.072824    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159069    2.098983   19.051952    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832976    2.126933   20.847445    ( 0.0000,  0.0000,  0.0000)
  51 H      2.909191    4.155281   19.645780    ( 0.0000,  0.0000,  0.0000)
  52 H      3.932466    3.316337   17.546143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.672447    3.569143   20.077474    ( 0.0000,  0.0000,  0.0000)
  54 H      0.877565    4.723488   19.042324    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493764    1.302999   20.765667    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235788    3.324971   20.003440    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428960    5.883739   20.826524    ( 0.0000,  0.0000,  0.0000)
  58 H      6.703254    6.593292   20.952363    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809981    8.686231   20.054598    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007982    8.755640   19.029960    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603772    7.859373   20.437176    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975888    8.493125   18.986766    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669304    5.569674   20.293046    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552623    7.137012   20.547523    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473750    2.118423   19.989704    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877031    4.072982   19.388873    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100626    8.693370   19.947813    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855789    2.196517   21.033083    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.004507    6.752372   21.064761    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827733    8.695884   19.999490    ( 0.0000,  0.0000,  0.0000)
  71 O      1.151367    4.458180   19.955493    ( 0.0000,  0.0000,  0.0000)
  72 O      5.063723    6.322211   20.818543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:13  -4.02   +inf  -266.162137    3             
iter:   2  01:10:16  -5.14  -3.31  -266.157461    3             
iter:   3  01:11:19  -5.24  -3.51  -266.156385    3             
iter:   4  01:12:22  -5.73  -3.65  -266.156045    3             
iter:   5  01:13:26  -5.36  -3.77  -266.156096    3             
iter:   6  01:14:29  -6.10  -3.88  -266.155793    3             
iter:   7  01:15:32  -5.87  -4.03  -266.155694    3             
iter:   8  01:16:35  -7.03  -4.31  -266.155644    2             
iter:   9  01:17:39  -6.16  -4.34  -266.155614    2             
iter:  10  01:18:42  -7.23  -4.56  -266.155589    2             
iter:  11  01:19:45  -7.43  -4.57  -266.155609    2             

Converged after 11 iterations.

Dipole moment: (33.364120, 24.996014, -0.925958) |e|*Ang

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

Kinetic:       -613.460173
Potential:     +460.171373
External:        +0.000000
XC:            -123.518409
Entropy (-ST):   -0.545452
Local:          +10.924326
--------------------------
Free energy:   -266.428335
Extrapolated:  -266.155609

Fermi level: -3.08356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35920    0.23507
  0   295     -3.26157    0.21393
  0   296     -3.21761    0.19814
  0   297     -3.10916    0.14092

  1   294     -3.47474    0.24510
  1   295     -3.35586    0.23459
  1   296     -3.31394    0.22730
  1   297     -3.19944    0.19028



Forces in eV/Ang:
  0 Cu   -0.00212    0.00649    0.04854
  1 Cu    0.00588   -0.00497    0.05086
  2 Cu   -0.00236   -0.00388    0.04320
  3 Cu   -0.00095   -0.00435    0.05422
  4 Cu    0.00257    0.00159    0.00097
  5 Cu    0.00068    0.02822   -0.02956
  6 Cu    0.00393   -0.00576   -0.01888
  7 Cu    0.01200    0.02547   -0.01005
  8 Cu    0.00421    0.00370    0.00684
  9 Cu   -0.00039    0.00093    0.00600
 10 Cu   -0.00103    0.00190   -0.00589
 11 Cu   -0.00055    0.00321    0.00468
 12 Cu    0.00953    0.01134   -0.01368
 13 Cu   -0.00738    0.00991    0.00968
 14 Cu   -0.00413    0.05191   -0.00077
 15 Cu    0.01670    0.01533    0.02589
 16 Cu   -0.00153    0.00484    0.04866
 17 Cu    0.00378    0.00581    0.04442
 18 Cu   -0.00074    0.00513    0.04847
 19 Cu    0.00829   -0.00264    0.04188
 20 Cu   -0.00084   -0.00109   -0.01349
 21 Cu   -0.00883    0.02976   -0.01869
 22 Cu   -0.00686    0.02306   -0.00413
 23 Cu   -0.00085   -0.00056    0.00338
 24 Cu   -0.00101    0.00421   -0.00103
 25 Cu    0.00051    0.00582   -0.00337
 26 Cu   -0.00060    0.00596    0.00237
 27 Cu   -0.00124    0.01122   -0.00023
 28 Cu   -0.00062    0.00375    0.00058
 29 Cu    0.00634    0.01170   -0.00483
 30 Cu    0.00571    0.00100    0.04535
 31 Cu   -0.00363   -0.00538    0.03211
 32 Cu   -0.00899    0.04224    0.08022
 33 Cu   -0.00321    0.01245   -0.02826
 34 Cu   -0.00428    0.00423    0.00754
 35 Cu   -0.00115    0.00091   -0.00433
 36 Cu   -0.00872    0.00892   -0.00905
 37 Cu    0.00369    0.00548   -0.00204
 38 Cu    0.00369    0.00969    0.04364
 39 Cu   -0.01061   -0.00073    0.04233
 40 Cu   -0.00277    0.01108   -0.02991
 41 Cu    0.00796   -0.02717    0.01240
 42 Cu    0.02147    0.02316   -0.02850
 43 Cu   -0.00287    0.00529   -0.00307
 44 Cu   -0.00114    0.00344   -0.00156
 45 Cu   -0.00143   -0.00065   -0.00656
 46 Cu   -0.00783    0.01142   -0.00641
 47 Cu    0.00013    0.00469    0.00219
 48 H     0.00517    0.00100    0.00141
 49 H    -0.02512   -0.00739    0.00659
 50 H     0.01026   -0.00910    0.00987
 51 H     0.01390    0.01721    0.03005
 52 H     0.01207   -0.38251   -0.43760
 53 H     0.00335    0.00426    0.00395
 54 H    -0.01795    0.00936    0.00959
 55 H     0.00751   -0.00548   -0.00371
 56 H    -0.00006    0.04062   -0.00163
 57 H    -0.00352    0.00011    0.00216
 58 H    -0.01023   -0.00186    0.00020
 59 H     0.00181   -0.00236    0.00326
 60 H    -0.00005    0.00938    0.00043
 61 H    -0.01103   -0.01788    0.00563
 62 H    -0.00402   -0.01451    0.00282
 63 H    -0.02008   -0.03588   -0.00337
 64 H    -0.00523   -0.02449    0.00579
 65 O     0.02235   -0.00362    0.01831
 66 O     0.03037    0.09029    0.11850
 67 O    -0.00155   -0.00905   -0.00440
 68 O     0.01625   -0.03025    0.02696
 69 O    -0.01296    0.00533   -0.00438
 70 O    -0.00302   -0.01026    0.00190
 71 O    -0.02739    0.02243   -0.00421
 72 O     0.00164   -0.01306   -0.01244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.181106    1.508505   14.209177    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451954    3.721031   14.194157    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737837    1.502741   14.207088    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023023    3.720255   14.197346    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323811    4.485525   16.290977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994339    2.292504   16.413254    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738267    4.479937   16.344884    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467306    2.273342   16.362353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736554    5.933527   14.217206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022722    8.176996   14.190997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303795    5.946068   14.201732    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588797    8.178414   14.190792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594903    6.717418   16.287555    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299254    8.948251   16.292726    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025602    6.714141   16.283102    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285424    1.508501   14.221372    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587053    3.718944   14.190504    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152157    4.485344   16.265776    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593093    2.252116   16.283263    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167741    5.949626   14.190815    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450672    8.176980   14.185122    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735612    8.924669   16.272124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446826    6.706949   16.279901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170395    8.938897   16.273324    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291775    1.241045   20.072997    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156598    2.099281   19.055838    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833529    2.128093   20.851045    ( 0.0000,  0.0000,  0.0000)
  51 H      2.909981    4.151158   19.632828    ( 0.0000,  0.0000,  0.0000)
  52 H      3.928429    3.313045   17.538595    ( 0.0000,  0.0000,  0.0000)
  53 H      0.677455    3.569239   20.076856    ( 0.0000,  0.0000,  0.0000)
  54 H      0.874784    4.725834   19.042955    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494285    1.303821   20.768380    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237427    3.317258   19.992136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428335    5.882466   20.827592    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701465    6.590541   20.952487    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810061    8.683681   20.055811    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009217    8.757344   19.032613    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603085    7.859653   20.436931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975142    8.492358   18.986874    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668811    5.568568   20.288214    ( 0.0000,  0.0000,  0.0000)
  64 H      4.549712    7.135059   20.546196    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476150    2.118636   19.992400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878470    4.066129   19.378929    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101010    8.692266   19.947837    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855514    2.198685   21.031976    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.006754    6.750714   21.064449    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827813    8.695289   20.001827    ( 0.0000,  0.0000,  0.0000)
  71 O      1.154897    4.458920   19.953502    ( 0.0000,  0.0000,  0.0000)
  72 O      5.058520    6.319555   20.818978    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:26  -3.95   +inf  -266.172424    3             
iter:   2  01:22:29  -4.44  -3.12  -266.165465    3             
iter:   3  01:23:32  -5.14  -3.25  -266.158986    3             
iter:   4  01:24:35  -5.44  -3.56  -266.158020    3             
iter:   5  01:25:38  -5.26  -3.81  -266.158339    3             
iter:   6  01:26:41  -6.08  -3.78  -266.157947    3             
iter:   7  01:27:45  -5.72  -4.01  -266.157740    3             
iter:   8  01:28:48  -6.81  -4.31  -266.157683    2             
iter:   9  01:29:51  -6.23  -4.29  -266.157654    2             
iter:  10  01:30:54  -7.49  -4.55  -266.157638    2             

Converged after 10 iterations.

Dipole moment: (33.562263, 24.989470, -0.921254) |e|*Ang

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

Kinetic:       -613.113859
Potential:     +459.875792
External:        +0.000000
XC:            -123.574068
Entropy (-ST):   -0.545314
Local:          +10.927154
--------------------------
Free energy:   -266.430295
Extrapolated:  -266.157638

Fermi level: -3.08003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35576    0.23508
  0   295     -3.25814    0.21396
  0   296     -3.21384    0.19804
  0   297     -3.10585    0.14105

  1   294     -3.47050    0.24506
  1   295     -3.35258    0.23463
  1   296     -3.31049    0.22731
  1   297     -3.19555    0.19012



Forces in eV/Ang:
  0 Cu   -0.00207    0.00652    0.04773
  1 Cu    0.00590   -0.00516    0.04987
  2 Cu   -0.00249   -0.00373    0.04271
  3 Cu   -0.00109   -0.00451    0.05318
  4 Cu    0.00252    0.00082   -0.00514
  5 Cu   -0.00022    0.02770   -0.03278
  6 Cu    0.00521   -0.00672   -0.02383
  7 Cu    0.01257    0.02482   -0.01348
  8 Cu    0.00598    0.00443    0.00527
  9 Cu   -0.00104    0.00101    0.00514
 10 Cu   -0.00170    0.00025   -0.00922
 11 Cu   -0.00006    0.00419    0.00301
 12 Cu    0.01023    0.01243   -0.01615
 13 Cu   -0.00794    0.01160    0.00876
 14 Cu   -0.00200    0.05111    0.00798
 15 Cu    0.01704    0.01513    0.02454
 16 Cu   -0.00132    0.00484    0.04769
 17 Cu    0.00373    0.00573    0.04430
 18 Cu   -0.00074    0.00507    0.04719
 19 Cu    0.00838   -0.00243    0.04099
 20 Cu   -0.00075   -0.00063   -0.01478
 21 Cu   -0.00763    0.03077   -0.02445
 22 Cu   -0.00703    0.02335   -0.00604
 23 Cu   -0.00056   -0.00103    0.00385
 24 Cu   -0.00046    0.00378   -0.00495
 25 Cu    0.00104    0.00629   -0.00631
 26 Cu   -0.00032    0.00608   -0.00262
 27 Cu   -0.00087    0.00923   -0.00619
 28 Cu   -0.00094    0.00371   -0.00333
 29 Cu    0.00592    0.01072   -0.00711
 30 Cu    0.00579    0.00099    0.04486
 31 Cu   -0.00348   -0.00563    0.03128
 32 Cu   -0.00879    0.04092    0.07781
 33 Cu   -0.00471    0.01110   -0.03297
 34 Cu   -0.00501    0.00451    0.00489
 35 Cu   -0.00052    0.00215   -0.00647
 36 Cu   -0.01030    0.01030   -0.01295
 37 Cu    0.00466    0.00594   -0.00669
 38 Cu    0.00350    0.00960    0.04276
 39 Cu   -0.01064   -0.00064    0.04160
 40 Cu   -0.00318    0.01152   -0.03141
 41 Cu    0.00784   -0.02495    0.00856
 42 Cu    0.01991    0.02434   -0.03441
 43 Cu   -0.00290    0.00541   -0.00557
 44 Cu   -0.00124    0.00343   -0.00522
 45 Cu   -0.00151   -0.00356   -0.01199
 46 Cu   -0.00714    0.01045   -0.00867
 47 Cu    0.00177    0.00577   -0.00278
 48 H     0.00297   -0.00398    0.00392
 49 H    -0.01661   -0.00769    0.02540
 50 H     0.00847   -0.00954    0.01069
 51 H     0.02366    0.00620    0.04427
 52 H     0.00887   -0.38187   -0.43483
 53 H     0.00241    0.00777    0.00286
 54 H    -0.02165    0.01243    0.00044
 55 H     0.00800   -0.00989   -0.00317
 56 H    -0.01289    0.04899    0.01639
 57 H    -0.00647    0.00339    0.00357
 58 H    -0.01603   -0.00261   -0.00013
 59 H     0.00258    0.00069    0.00259
 60 H    -0.00168    0.00941    0.00243
 61 H    -0.00987   -0.01736    0.00504
 62 H    -0.00280   -0.01502    0.00112
 63 H    -0.02348   -0.03761   -0.00108
 64 H    -0.01061   -0.01979    0.00430
 65 O     0.00998    0.00344   -0.00977
 66 O     0.03410    0.11608    0.14331
 67 O    -0.00506   -0.00916   -0.00070
 68 O     0.02122   -0.03122    0.03007
 69 O    -0.00646    0.00438   -0.00551
 70 O    -0.00098   -0.00711   -0.00681
 71 O    -0.02301    0.01515    0.00945
 72 O     0.00648   -0.02407   -0.01321

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.180594    1.508090   14.208935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451332    3.720916   14.192686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737652    1.502670   14.206126    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023224    3.720154   14.195963    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323662    4.485360   16.289498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994665    2.291666   16.409359    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738021    4.480397   16.339247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467522    2.273495   16.360599    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736248    5.934197   14.215354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022499    8.177324   14.190912    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303761    5.946252   14.201262    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588546    8.178166   14.191050    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594611    6.717312   16.287715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299134    8.947824   16.292704    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025308    6.714118   16.281718    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285767    1.508020   14.220860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586943    3.718593   14.190044    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152003    4.485202   16.264634    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592961    2.252004   16.283387    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167246    5.949807   14.190427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450390    8.177309   14.185038    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735261    8.924908   16.272077    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446448    6.707175   16.278552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170007    8.938707   16.273355    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294505    1.241771   20.073503    ( 0.0000,  0.0000,  0.0000)
  49 H      7.153995    2.099621   19.060375    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833774    2.130157   20.853601    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910773    4.144671   19.619054    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923872    3.309302   17.531754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.683695    3.569461   20.075941    ( 0.0000,  0.0000,  0.0000)
  54 H      0.871911    4.728700   19.043367    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494459    1.305160   20.769922    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238929    3.307615   19.981053    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427521    5.880911   20.828809    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699105    6.587234   20.952707    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810444    8.681230   20.057083    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010591    8.759497   19.035306    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602449    7.859887   20.436448    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974480    8.491403   18.986816    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668023    5.567172   20.282266    ( 0.0000,  0.0000,  0.0000)
  64 H      4.546047    7.132992   20.544653    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478477    2.119203   19.994839    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881001    4.060140   19.372549    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101316    8.691085   19.947744    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855332    2.200729   21.031243    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009338    6.748626   21.063957    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828073    8.694990   20.003980    ( 0.0000,  0.0000,  0.0000)
  71 O      1.159546    4.459624   19.951178    ( 0.0000,  0.0000,  0.0000)
  72 O      5.052537    6.316392   20.819337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:33:35  -3.98   +inf  -266.164209    3             
iter:   2  01:34:38  -5.20  -3.33  -266.160564    3             
iter:   3  01:35:41  -5.25  -3.56  -266.159618    3             
iter:   4  01:36:45  -5.82  -3.68  -266.159411    3             
iter:   5  01:37:48  -5.33  -3.75  -266.159399    3             
iter:   6  01:38:51  -6.03  -3.89  -266.159073    3             
iter:   7  01:39:54  -5.85  -4.06  -266.159034    3             
iter:   8  01:40:58  -7.21  -4.27  -266.158997    2             
iter:   9  01:42:01  -6.12  -4.36  -266.158956    2             
iter:  10  01:43:05  -7.14  -4.57  -266.158929    2             
iter:  11  01:44:08  -7.58  -4.62  -266.158944    2             

Converged after 11 iterations.

Dipole moment: (33.782949, 24.988377, -0.921627) |e|*Ang

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

Kinetic:       -613.063761
Potential:     +459.852255
External:        +0.000000
XC:            -123.603027
Entropy (-ST):   -0.545128
Local:          +10.928153
--------------------------
Free energy:   -266.431508
Extrapolated:  -266.158944

Fermi level: -3.07946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35556    0.23513
  0   295     -3.25755    0.21395
  0   296     -3.21278    0.19784
  0   297     -3.10546    0.14116

  1   294     -3.46909    0.24502
  1   295     -3.35244    0.23469
  1   296     -3.31004    0.22734
  1   297     -3.19478    0.19002



Forces in eV/Ang:
  0 Cu   -0.00196    0.00658    0.04865
  1 Cu    0.00574   -0.00512    0.05065
  2 Cu   -0.00230   -0.00364    0.04337
  3 Cu   -0.00093   -0.00442    0.05388
  4 Cu    0.00251    0.00077   -0.00750
  5 Cu   -0.00063    0.02773   -0.03324
  6 Cu    0.00536   -0.00730   -0.02491
  7 Cu    0.01256    0.02480   -0.01394
  8 Cu    0.00717    0.00558    0.00785
  9 Cu    0.00014    0.00128    0.00793
 10 Cu   -0.00176   -0.00008   -0.00674
 11 Cu   -0.00112    0.00455    0.00546
 12 Cu    0.01143    0.01249   -0.01086
 13 Cu   -0.00859    0.01138    0.01587
 14 Cu   -0.00184    0.04651    0.02474
 15 Cu    0.01820    0.01613    0.03380
 16 Cu   -0.00147    0.00497    0.04829
 17 Cu    0.00365    0.00553    0.04497
 18 Cu   -0.00073    0.00516    0.04794
 19 Cu    0.00829   -0.00252    0.04172
 20 Cu   -0.00108   -0.00010   -0.01427
 21 Cu   -0.00734    0.03085   -0.02664
 22 Cu   -0.00720    0.02297   -0.00647
 23 Cu   -0.00016   -0.00163    0.00730
 24 Cu   -0.00070    0.00364   -0.00331
 25 Cu   -0.00014    0.00526   -0.00415
 26 Cu   -0.00023    0.00676   -0.00165
 27 Cu   -0.00085    0.00888   -0.00111
 28 Cu   -0.00065    0.00427    0.00215
 29 Cu    0.00598    0.01213   -0.00069
 30 Cu    0.00551    0.00101    0.04561
 31 Cu   -0.00345   -0.00549    0.03218
 32 Cu   -0.00856    0.04015    0.07772
 33 Cu   -0.00521    0.01001   -0.03451
 34 Cu   -0.00584    0.00530    0.00723
 35 Cu   -0.00033    0.00215   -0.00374
 36 Cu   -0.01071    0.01028   -0.00571
 37 Cu    0.00511    0.00483   -0.00355
 38 Cu    0.00365    0.00964    0.04348
 39 Cu   -0.01049   -0.00082    0.04234
 40 Cu   -0.00318    0.01202   -0.03072
 41 Cu    0.00764   -0.02330    0.00717
 42 Cu    0.01916    0.02468   -0.03677
 43 Cu   -0.00147    0.00415   -0.00308
 44 Cu   -0.00053    0.00323   -0.00355
 45 Cu   -0.00101   -0.00482   -0.00756
 46 Cu   -0.00693    0.01098   -0.00134
 47 Cu    0.00206    0.00696    0.00360
 48 H    -0.00455   -0.00403    0.00410
 49 H    -0.01614   -0.00860    0.00902
 50 H     0.01389   -0.01531    0.00961
 51 H     0.02713    0.00270    0.07200
 52 H     0.00622   -0.37872   -0.42935
 53 H    -0.00579    0.00802    0.00197
 54 H    -0.01738    0.00814    0.00790
 55 H     0.01280   -0.01780   -0.00080
 56 H    -0.02242    0.06126    0.05249
 57 H    -0.00767    0.00423    0.00360
 58 H    -0.01584   -0.00131   -0.00102
 59 H     0.00083    0.00530   -0.00007
 60 H    -0.00320    0.00786   -0.00641
 61 H    -0.00892   -0.01690    0.00425
 62 H    -0.00100   -0.01455    0.00145
 63 H    -0.02631   -0.03583    0.01014
 64 H    -0.00480   -0.02575    0.00745
 65 O     0.01376    0.00594   -0.00097
 66 O     0.03652    0.13004    0.09415
 67 O    -0.00849   -0.00952   -0.00170
 68 O     0.01551   -0.03634    0.03338
 69 O    -0.00696    0.00503   -0.00548
 70 O     0.00201   -0.00626   -0.00700
 71 O    -0.02433    0.01564   -0.00192
 72 O     0.00231   -0.01940   -0.02410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.180095    1.507717   14.208843    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450759    3.720819   14.191665    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737417    1.502637   14.205142    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023304    3.720143   14.195109    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323520    4.485333   16.288008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994752    2.290843   16.405714    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737667    4.480930   16.335447    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467689    2.273622   16.359257    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735906    5.934694   14.213768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022195    8.177651   14.190851    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303737    5.946572   14.200644    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588237    8.178143   14.191402    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594263    6.717188   16.288106    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298967    8.947304   16.293181    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025058    6.714188   16.280502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286029    1.507594   14.220506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586855    3.718326   14.189580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151655    4.485174   16.263689    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592756    2.251967   16.283772    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166696    5.950088   14.190005    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450139    8.177645   14.184982    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734860    8.925043   16.272155    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445920    6.707550   16.277465    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169549    8.938506   16.273836    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296436    1.242568   20.074430    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151363    2.099990   19.064856    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833871    2.132952   20.854667    ( 0.0000,  0.0000,  0.0000)
  51 H      2.911829    4.135505   19.606173    ( 0.0000,  0.0000,  0.0000)
  52 H      3.919024    3.305067   17.526184    ( 0.0000,  0.0000,  0.0000)
  53 H      0.690945    3.569836   20.074605    ( 0.0000,  0.0000,  0.0000)
  54 H      0.869285    4.731948   19.043818    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494468    1.306615   20.770008    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239866    3.296705   19.972440    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426430    5.879076   20.830192    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696098    6.583357   20.952983    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811074    8.679182   20.058261    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012009    8.762066   19.037569    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601896    7.860040   20.435648    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973998    8.490263   18.986589    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666652    5.565540   20.275775    ( 0.0000,  0.0000,  0.0000)
  64 H      4.541834    7.130604   20.543046    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480828    2.120296   19.997318    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884887    4.055938   19.368399    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101360    8.689798   19.947488    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855013    2.202222   21.031097    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012312    6.746078   21.063250    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828655    8.695107   20.005831    ( 0.0000,  0.0000,  0.0000)
  71 O      1.165408    4.460292   19.947993    ( 0.0000,  0.0000,  0.0000)
  72 O      5.045618    6.312927   20.819071    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:45:49  -3.97   +inf  -266.170210    3             
iter:   2  01:46:52  -4.54  -3.17  -266.165708    3             
iter:   3  01:47:55  -5.25  -3.28  -266.160474    3             
iter:   4  01:48:58  -5.50  -3.60  -266.159767    3             
iter:   5  01:50:02  -5.44  -3.82  -266.159907    3             
iter:   6  01:51:05  -6.06  -3.83  -266.159619    3             
iter:   7  01:52:08  -5.76  -4.10  -266.159473    3             
iter:   8  01:53:12  -7.05  -4.33  -266.159426    2             
iter:   9  01:54:15  -6.25  -4.34  -266.159408    2             
iter:  10  01:55:18  -7.53  -4.58  -266.159390    2             

Converged after 10 iterations.

Dipole moment: (34.030386, 24.992585, -0.919870) |e|*Ang

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

Kinetic:       -612.880414
Potential:     +459.690561
External:        +0.000000
XC:            -123.626852
Entropy (-ST):   -0.545055
Local:          +10.929841
--------------------------
Free energy:   -266.431917
Extrapolated:  -266.159390

Fermi level: -3.07851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35460    0.23513
  0   295     -3.25663    0.21396
  0   296     -3.21167    0.19777
  0   297     -3.10475    0.14131

  1   294     -3.46737    0.24498
  1   295     -3.35168    0.23472
  1   296     -3.30916    0.22735
  1   297     -3.19351    0.18988



Forces in eV/Ang:
  0 Cu   -0.00188    0.00651    0.04713
  1 Cu    0.00571   -0.00530    0.04917
  2 Cu   -0.00238   -0.00360    0.04209
  3 Cu   -0.00105   -0.00458    0.05229
  4 Cu    0.00263    0.00104   -0.01237
  5 Cu   -0.00167    0.02736   -0.03687
  6 Cu    0.00571   -0.00787   -0.02874
  7 Cu    0.01322    0.02435   -0.01775
  8 Cu    0.00899    0.00685    0.00703
  9 Cu    0.00018    0.00207    0.00627
 10 Cu   -0.00222   -0.00158   -0.00860
 11 Cu   -0.00119    0.00545    0.00193
 12 Cu    0.01146    0.01278   -0.01144
 13 Cu   -0.00872    0.01374    0.01775
 14 Cu    0.00011    0.04314    0.03068
 15 Cu    0.01867    0.01695    0.03330
 16 Cu   -0.00129    0.00505    0.04662
 17 Cu    0.00359    0.00547    0.04406
 18 Cu   -0.00075    0.00513    0.04621
 19 Cu    0.00841   -0.00224    0.04010
 20 Cu   -0.00101    0.00089   -0.01643
 21 Cu   -0.00671    0.03090   -0.03159
 22 Cu   -0.00732    0.02304   -0.00957
 23 Cu    0.00011   -0.00226    0.00972
 24 Cu    0.00027    0.00363   -0.00628
 25 Cu   -0.00077    0.00455   -0.00492
 26 Cu    0.00031    0.00596   -0.00593
 27 Cu   -0.00064    0.00771   -0.00634
 28 Cu   -0.00106    0.00601   -0.00254
 29 Cu    0.00450    0.01063   -0.00214
 30 Cu    0.00552    0.00086    0.04434
 31 Cu   -0.00327   -0.00567    0.03063
 32 Cu   -0.00843    0.03931    0.07532
 33 Cu   -0.00603    0.00882   -0.03848
 34 Cu   -0.00685    0.00611    0.00564
 35 Cu   -0.00008    0.00236   -0.00480
 36 Cu   -0.01065    0.01101   -0.00816
 37 Cu    0.00565    0.00452   -0.00862
 38 Cu    0.00350    0.00960    0.04187
 39 Cu   -0.01055   -0.00070    0.04089
 40 Cu   -0.00367    0.01279   -0.03275
 41 Cu    0.00747   -0.02163    0.00344
 42 Cu    0.01800    0.02514   -0.04181
 43 Cu   -0.00021    0.00321   -0.00396
 44 Cu   -0.00116    0.00330   -0.00623
 45 Cu   -0.00094   -0.00696   -0.01234
 46 Cu   -0.00508    0.00886   -0.00290
 47 Cu    0.00361    0.00912   -0.00177
 48 H    -0.00963   -0.00312    0.00481
 49 H    -0.01527   -0.00835   -0.00021
 50 H     0.01089   -0.02072    0.01318
 51 H     0.04007    0.01314    0.08483
 52 H     0.00438   -0.37579   -0.43001
 53 H    -0.01142    0.01012    0.00024
 54 H    -0.01788    0.00971    0.00248
 55 H     0.01799   -0.03136    0.00414
 56 H    -0.02800    0.10722    0.05732
 57 H    -0.00710   -0.00047    0.00338
 58 H    -0.00972   -0.00056   -0.00150
 59 H     0.00291    0.00847   -0.00202
 60 H    -0.00454    0.00676   -0.01107
 61 H    -0.01061   -0.01803    0.00484
 62 H    -0.00046   -0.01465    0.00033
 63 H    -0.03583   -0.04324    0.01419
 64 H    -0.00632   -0.02551    0.00653
 65 O     0.01333    0.00278    0.00080
 66 O     0.03068    0.09876    0.10797
 67 O    -0.00918   -0.00575    0.00199
 68 O     0.01889   -0.03509    0.03029
 69 O    -0.01896    0.01122   -0.00496
 70 O    -0.00225   -0.00434   -0.00993
 71 O    -0.02101    0.00925    0.00902
 72 O     0.01769   -0.01808   -0.01820

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179679    1.507464   14.208865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450234    3.720781   14.191090    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737101    1.502578   14.204089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023250    3.720272   14.194706    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323340    4.485483   16.286562    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994469    2.290258   16.402651    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737285    4.481384   16.333992    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467800    2.273778   16.358370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735537    5.934975   14.212606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021836    8.177961   14.190682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303684    5.947005   14.199841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587878    8.178354   14.191645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593849    6.716997   16.288484    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298698    8.946789   16.293982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024786    6.714311   16.279475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286131    1.507287   14.220273    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586788    3.718187   14.189070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151083    4.485314   16.262878    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592464    2.252020   16.284212    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166150    5.950438   14.189506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449896    8.177980   14.184833    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734390    8.924969   16.272153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445297    6.707991   16.276651    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169065    8.938392   16.274542    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297180    1.243473   20.075863    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148880    2.100423   19.068671    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833669    2.136124   20.854190    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913892    4.124350   19.595411    ( 0.0000,  0.0000,  0.0000)
  52 H      3.914294    3.300528   17.522373    ( 0.0000,  0.0000,  0.0000)
  53 H      0.698898    3.570470   20.072713    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867133    4.735629   19.044035    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494605    1.307352   20.768681    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239994    3.287209   19.967174    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425071    5.876719   20.831723    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692726    6.578940   20.953266    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812034    8.677821   20.059193    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013341    8.764966   19.039027    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601324    7.860001   20.434539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973732    8.488944   18.986144    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664075    5.563330   20.269175    ( 0.0000,  0.0000,  0.0000)
  64 H      4.537062    7.127954   20.541386    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483131    2.121793   19.999894    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889876    4.052202   19.367264    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101060    8.688574   19.947261    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854703    2.203038   21.031366    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016268    6.743357   21.062362    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829343    8.695748   20.007146    ( 0.0000,  0.0000,  0.0000)
  71 O      1.172693    4.460586   19.944459    ( 0.0000,  0.0000,  0.0000)
  72 O      5.038597    6.309309   20.818402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:00  -4.06   +inf  -266.161662    3             
iter:   2  01:59:03  -5.31  -3.47  -266.160262    3             
iter:   3  02:00:06  -5.87  -3.60  -266.159852    3             
iter:   4  02:01:09  -5.63  -3.69  -266.159423    3             
iter:   5  02:02:13  -5.62  -3.84  -266.159337    2             
iter:   6  02:03:16  -6.33  -4.04  -266.159222    2             
iter:   7  02:04:19  -5.92  -4.19  -266.159196    2             
iter:   8  02:05:22  -6.81  -4.37  -266.159161    2             
iter:   9  02:06:26  -7.06  -4.48  -266.159142    2             
iter:  10  02:07:29  -6.90  -4.51  -266.159139    2             
iter:  11  02:08:32  -7.81  -4.75  -266.159135    2             

Converged after 11 iterations.

Dipole moment: (34.344646, 24.999803, -0.922791) |e|*Ang

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

Kinetic:       -612.884882
Potential:     +459.685302
External:        +0.000000
XC:            -123.618181
Entropy (-ST):   -0.544975
Local:          +10.931112
--------------------------
Free energy:   -266.431623
Extrapolated:  -266.159135

Fermi level: -3.08026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35648    0.23515
  0   295     -3.25836    0.21396
  0   296     -3.21319    0.19768
  0   297     -3.10673    0.14145

  1   294     -3.46832    0.24494
  1   295     -3.35372    0.23476
  1   296     -3.31103    0.22738
  1   297     -3.19513    0.18982



Forces in eV/Ang:
  0 Cu   -0.00174    0.00650    0.04772
  1 Cu    0.00550   -0.00517    0.04951
  2 Cu   -0.00213   -0.00365    0.04238
  3 Cu   -0.00080   -0.00439    0.05263
  4 Cu    0.00254    0.00166   -0.01345
  5 Cu   -0.00221    0.02741   -0.03748
  6 Cu    0.00517   -0.00810   -0.02877
  7 Cu    0.01319    0.02430   -0.01844
  8 Cu    0.00971    0.00772    0.00899
  9 Cu    0.00210    0.00269    0.00822
 10 Cu   -0.00180   -0.00164   -0.00488
 11 Cu   -0.00256    0.00517    0.00284
 12 Cu    0.01152    0.01265   -0.00729
 13 Cu   -0.00849    0.01225    0.02426
 14 Cu   -0.00098    0.03996    0.03831
 15 Cu    0.02010    0.01846    0.04108
 16 Cu   -0.00154    0.00527    0.04669
 17 Cu    0.00350    0.00523    0.04428
 18 Cu   -0.00072    0.00531    0.04651
 19 Cu    0.00834   -0.00245    0.04039
 20 Cu   -0.00129    0.00175   -0.01685
 21 Cu   -0.00696    0.03067   -0.03309
 22 Cu   -0.00737    0.02284   -0.01101
 23 Cu    0.00046   -0.00263    0.01461
 24 Cu    0.00065    0.00382   -0.00422
 25 Cu   -0.00209    0.00323   -0.00131
 26 Cu    0.00078    0.00535   -0.00415
 27 Cu   -0.00075    0.00912   -0.00379
 28 Cu   -0.00091    0.00776   -0.00156
 29 Cu    0.00350    0.01034    0.00258
 30 Cu    0.00515    0.00072    0.04468
 31 Cu   -0.00325   -0.00540    0.03121
 32 Cu   -0.00824    0.03908    0.07554
 33 Cu   -0.00586    0.00794   -0.03907
 34 Cu   -0.00769    0.00700    0.00824
 35 Cu   -0.00064    0.00148   -0.00207
 36 Cu   -0.00842    0.01032   -0.00242
 37 Cu    0.00539    0.00317   -0.00853
 38 Cu    0.00373    0.00973    0.04210
 39 Cu   -0.01038   -0.00099    0.04122
 40 Cu   -0.00383    0.01348   -0.03254
 41 Cu    0.00722   -0.02074    0.00255
 42 Cu    0.01761    0.02511   -0.04320
 43 Cu    0.00138    0.00208   -0.00106
 44 Cu   -0.00139    0.00300   -0.00438
 45 Cu   -0.00031   -0.00606   -0.00965
 46 Cu   -0.00361    0.00759    0.00236
 47 Cu    0.00369    0.01010    0.00048
 48 H    -0.00969   -0.00860    0.00539
 49 H    -0.00266   -0.00671    0.01617
 50 H     0.00932   -0.02854    0.01766
 51 H     0.04507    0.04126    0.09413
 52 H     0.00288   -0.37218   -0.42750
 53 H    -0.02366    0.00528    0.00161
 54 H    -0.00725    0.00327    0.01542
 55 H     0.02925   -0.03013    0.01472
 56 H    -0.00903    0.13145    0.07521
 57 H    -0.01647    0.01596    0.00832
 58 H    -0.02008   -0.00050   -0.00550
 59 H    -0.00134    0.01268   -0.00437
 60 H    -0.00881    0.00304   -0.00722
 61 H    -0.01282   -0.01628    0.00519
 62 H     0.00105   -0.01202    0.00897
 63 H    -0.03620   -0.03375    0.03396
 64 H    -0.00215   -0.02595    0.00699
 65 O    -0.00596    0.00623   -0.03069
 66 O    -0.00035    0.07051    0.04925
 67 O    -0.00946   -0.01013   -0.00482
 68 O     0.01295   -0.05320    0.02067
 69 O     0.01023   -0.00866   -0.00444
 70 O     0.00119   -0.00430   -0.02167
 71 O    -0.02279    0.01238   -0.00182
 72 O     0.00973   -0.02817   -0.02978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179369    1.507388   14.209095    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449842    3.720845   14.191087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736717    1.502483   14.203169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022989    3.720539   14.194819    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323084    4.485824   16.285450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993707    2.289964   16.400718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736823    4.481619   16.335318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467944    2.274090   16.358389    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735156    5.935036   14.212131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021435    8.178249   14.190505    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303517    5.947486   14.199041    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587483    8.178802   14.191835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593343    6.716812   16.288930    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298301    8.946398   16.295139    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024445    6.714507   16.278937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285996    1.507164   14.220313    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586692    3.718163   14.188654    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150371    4.485611   16.262516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592046    2.252112   16.284701    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165695    5.950805   14.189075    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449640    8.178285   14.184676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733864    8.924720   16.272190    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444619    6.708445   16.276418    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168538    8.938425   16.275554    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296660    1.244189   20.077857    ( 0.0000,  0.0000,  0.0000)
  49 H      7.147337    2.101010   19.072521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833129    2.139034   20.852465    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917316    4.113145   19.587677    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910184    3.295528   17.520329    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706779    3.571133   20.070342    ( 0.0000,  0.0000,  0.0000)
  54 H      0.866220    4.739383   19.044648    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495536    1.307199   20.766532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240360    3.281010   19.966393    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422949    5.874686   20.833635    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688494    6.574030   20.953303    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813068    8.677474   20.059710    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014279    8.767936   19.039782    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600577    7.859781   20.433159    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973745    8.487584   18.985942    ( 0.0000,  0.0000,  0.0000)
  63 H      4.660129    5.561025   20.263732    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532026    7.125062   20.539752    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484359    2.123867   20.000872    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894352    4.047711   19.366081    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100351    8.687178   19.946761    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854158    2.202125   21.031501    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019705    6.739470   21.061369    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830284    8.696842   20.007198    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181250    4.460638   19.940170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031231    6.305047   20.816746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:13  -4.17   +inf  -266.160578    3             
iter:   2  02:12:16  -5.34  -3.56  -266.159996    3             
iter:   3  02:13:19  -6.02  -3.61  -266.159599    2             
iter:   4  02:14:23  -5.38  -3.73  -266.159157    3             
iter:   5  02:15:26  -6.06  -3.82  -266.158874    2             
iter:   6  02:16:29  -6.17  -3.99  -266.158840    2             
iter:   7  02:17:32  -6.18  -4.18  -266.158937    2             
iter:   8  02:18:36  -6.31  -4.33  -266.158852    2             
iter:   9  02:19:39  -7.61  -4.62  -266.158853    2             

Converged after 9 iterations.

Dipole moment: (34.619124, 25.003755, -0.922650) |e|*Ang

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

Kinetic:       -612.530313
Potential:     +459.394735
External:        +0.000000
XC:            -123.688329
Entropy (-ST):   -0.544933
Local:          +10.937521
--------------------------
Free energy:   -266.431319
Extrapolated:  -266.158853

Fermi level: -3.07928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35532    0.23512
  0   295     -3.25739    0.21396
  0   296     -3.21224    0.19769
  0   297     -3.10596    0.14158

  1   294     -3.46678    0.24492
  1   295     -3.35286    0.23478
  1   296     -3.31013    0.22739
  1   297     -3.19414    0.18981



Forces in eV/Ang:
  0 Cu   -0.00187    0.00705    0.04976
  1 Cu    0.00547   -0.00517    0.05164
  2 Cu   -0.00212   -0.00298    0.04495
  3 Cu   -0.00103   -0.00439    0.05478
  4 Cu    0.00230    0.00253   -0.01355
  5 Cu   -0.00458    0.02751   -0.03812
  6 Cu    0.00541   -0.00889   -0.02776
  7 Cu    0.01466    0.02450   -0.01933
  8 Cu    0.00845    0.00829    0.00897
  9 Cu    0.00213    0.00463    0.00807
 10 Cu   -0.00181   -0.00145   -0.00436
 11 Cu   -0.00239    0.00604    0.00176
 12 Cu    0.01064    0.01100    0.00060
 13 Cu    0.00019    0.01188    0.02996
 14 Cu    0.00080    0.04511    0.03540
 15 Cu    0.01492    0.01799    0.04278
 16 Cu   -0.00139    0.00467    0.04836
 17 Cu    0.00367    0.00530    0.04654
 18 Cu   -0.00093    0.00469    0.04835
 19 Cu    0.00835   -0.00234    0.04211
 20 Cu   -0.00048    0.00370   -0.01638
 21 Cu   -0.00733    0.02963   -0.03307
 22 Cu   -0.00703    0.02230   -0.01147
 23 Cu    0.00018   -0.00355    0.01946
 24 Cu    0.00300    0.00272   -0.00358
 25 Cu   -0.00207    0.00228    0.00213
 26 Cu    0.00186    0.00391   -0.00374
 27 Cu   -0.00056    0.00933   -0.00254
 28 Cu    0.00013    0.01056   -0.00188
 29 Cu    0.00190    0.00608    0.00746
 30 Cu    0.00530    0.00128    0.04710
 31 Cu   -0.00297   -0.00536    0.03381
 32 Cu   -0.00779    0.03970    0.07730
 33 Cu   -0.00630    0.00654   -0.03838
 34 Cu   -0.00592    0.00760    0.00831
 35 Cu   -0.00074    0.00054   -0.00028
 36 Cu   -0.00767    0.01009    0.00155
 37 Cu    0.00412    0.00425   -0.00652
 38 Cu    0.00381    0.00910    0.04389
 39 Cu   -0.01058   -0.00098    0.04333
 40 Cu   -0.00462    0.01500   -0.03123
 41 Cu    0.00649   -0.02022    0.00277
 42 Cu    0.01692    0.02457   -0.04267
 43 Cu    0.00225    0.00143    0.00175
 44 Cu   -0.00403    0.00142   -0.00372
 45 Cu    0.00024   -0.00686   -0.00797
 46 Cu   -0.00152    0.00311    0.00549
 47 Cu    0.00299    0.01133   -0.00097
 48 H    -0.02056    0.00863    0.00035
 49 H    -0.02336   -0.00730   -0.05582
 50 H     0.00682   -0.03425    0.02366
 51 H     0.00940    0.07353    0.09679
 52 H     0.00216   -0.36992   -0.42755
 53 H    -0.02383    0.01458   -0.00091
 54 H    -0.00716    0.00914   -0.00393
 55 H     0.02505   -0.05813    0.01413
 56 H     0.01798    0.13875    0.07881
 57 H     0.00771   -0.03420   -0.00415
 58 H     0.00942    0.00168   -0.00551
 59 H     0.00416    0.01502   -0.00753
 60 H    -0.00670    0.00243   -0.03330
 61 H    -0.01369   -0.01647    0.00554
 62 H    -0.00221   -0.01477   -0.00952
 63 H    -0.05139   -0.05773    0.02199
 64 H     0.00103   -0.02975    0.00528
 65 O     0.03182   -0.01485    0.04801
 66 O     0.02542    0.06173    0.03960
 67 O    -0.00583    0.00017    0.02191
 68 O     0.02694   -0.03304    0.03548
 69 O    -0.05291    0.04877    0.00599
 70 O    -0.01449   -0.01695    0.00501
 71 O    -0.03134   -0.00503    0.03001
 72 O     0.03399   -0.00094   -0.00148

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179375    1.507431   14.209134    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449866    3.720887   14.191196    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736702    1.502476   14.203205    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022950    3.720576   14.194906    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323053    4.485846   16.285611    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993684    2.290036   16.401028    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736825    4.481626   16.335819    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467899    2.274120   16.358587    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735151    5.934988   14.212316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021450    8.178231   14.190513    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303490    5.947484   14.199083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587485    8.178837   14.191823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593325    6.716816   16.288945    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298282    8.946457   16.295196    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024415    6.714483   16.279090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285962    1.507209   14.220371    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586681    3.718181   14.188693    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150348    4.485642   16.262648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592006    2.252129   16.284723    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165724    5.950802   14.189119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449609    8.178260   14.184682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733855    8.924678   16.272210    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444625    6.708401   16.276567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168518    8.938468   16.275589    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296297    1.244326   20.077912    ( 0.0000,  0.0000,  0.0000)
  49 H      7.147340    2.101033   19.071761    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833060    2.138868   20.852333    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917224    4.113584   19.588322    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910418    3.295445   17.520676    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706720    3.571230   20.070234    ( 0.0000,  0.0000,  0.0000)
  54 H      0.866518    4.739438   19.044545    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495667    1.306718   20.766412    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240704    3.281824   19.967266    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423045    5.874247   20.833575    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688639    6.573971   20.953245    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813132    8.677712   20.059590    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014206    8.767925   19.039353    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600527    7.859731   20.433119    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973762    8.487552   18.985812    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659698    5.560771   20.263874    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532033    7.124978   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484530    2.123761   20.001347    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894483    4.047518   19.365905    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100300    8.687246   19.946983    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854256    2.201973   21.031606    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020229    6.739826   21.061468    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830161    8.696778   20.007218    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181391    4.460417   19.940361    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031429    6.305216   20.816854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:26  -4.90   +inf  -266.164564    3             
iter:   2  02:25:29  -4.79  -3.37  -266.162920    2             
iter:   3  02:26:32  -5.61  -3.47  -266.159335    2             
iter:   4  02:27:35  -5.88  -4.25  -266.159193    2             
iter:   5  02:28:38  -6.92  -4.56  -266.159205    2             
iter:   6  02:29:41  -7.28  -4.48  -266.159189    2             
iter:   7  02:30:45  -7.35  -4.77  -266.159192    2             
iter:   8  02:31:48  -8.14  -4.92  -266.159185    2             

Converged after 8 iterations.

Dipole moment: (34.657338, 25.002213, -0.921943) |e|*Ang

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

Kinetic:       -612.630249
Potential:     +459.467465
External:        +0.000000
XC:            -123.649733
Entropy (-ST):   -0.544952
Local:          +10.925808
--------------------------
Free energy:   -266.431661
Extrapolated:  -266.159185

Fermi level: -3.07942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35541    0.23512
  0   295     -3.25756    0.21397
  0   296     -3.21255    0.19776
  0   297     -3.10615    0.14161

  1   294     -3.46697    0.24492
  1   295     -3.35290    0.23476
  1   296     -3.31031    0.22740
  1   297     -3.19422    0.18979



Forces in eV/Ang:
  0 Cu   -0.00164    0.00645    0.04731
  1 Cu    0.00576   -0.00517    0.04950
  2 Cu   -0.00234   -0.00370    0.04175
  3 Cu   -0.00112   -0.00443    0.05239
  4 Cu    0.00265    0.00337   -0.01273
  5 Cu   -0.00322    0.02758   -0.03829
  6 Cu    0.00445   -0.00752   -0.02812
  7 Cu    0.01395    0.02442   -0.01928
  8 Cu    0.01120    0.00857    0.00970
  9 Cu    0.00351    0.00309    0.00764
 10 Cu   -0.00176   -0.00040   -0.00222
 11 Cu   -0.00388    0.00478    0.00092
 12 Cu    0.01185    0.01117   -0.00685
 13 Cu   -0.00387    0.00868    0.02418
 14 Cu   -0.00146    0.04196    0.02665
 15 Cu    0.01930    0.01750    0.04106
 16 Cu   -0.00115    0.00534    0.04686
 17 Cu    0.00346    0.00507    0.04439
 18 Cu   -0.00069    0.00534    0.04688
 19 Cu    0.00871   -0.00229    0.04035
 20 Cu   -0.00105    0.00211   -0.01718
 21 Cu   -0.00725    0.03003   -0.03276
 22 Cu   -0.00753    0.02286   -0.01184
 23 Cu    0.00047   -0.00350    0.01702
 24 Cu    0.00174    0.00363   -0.00343
 25 Cu   -0.00225    0.00229    0.00028
 26 Cu    0.00128    0.00277   -0.00362
 27 Cu   -0.00033    0.01114   -0.00505
 28 Cu   -0.00045    0.01028   -0.00450
 29 Cu    0.00276    0.00897    0.00187
 30 Cu    0.00530    0.00063    0.04428
 31 Cu   -0.00319   -0.00531    0.03088
 32 Cu   -0.00849    0.03934    0.07572
 33 Cu   -0.00580    0.00810   -0.03864
 34 Cu   -0.00891    0.00761    0.00834
 35 Cu   -0.00086    0.00182   -0.00149
 36 Cu   -0.00739    0.00953   -0.00403
 37 Cu    0.00485    0.00236   -0.01014
 38 Cu    0.00334    0.00974    0.04215
 39 Cu   -0.01071   -0.00096    0.04111
 40 Cu   -0.00476    0.01344   -0.03244
 41 Cu    0.00715   -0.02131    0.00273
 42 Cu    0.01732    0.02474   -0.04253
 43 Cu    0.00183    0.00113    0.00005
 44 Cu   -0.00242    0.00241   -0.00288
 45 Cu   -0.00023   -0.00437   -0.01218
 46 Cu   -0.00288    0.00646    0.00059
 47 Cu    0.00380    0.01135   -0.00236
 48 H    -0.01287   -0.00481    0.00149
 49 H    -0.00395   -0.00686   -0.00838
 50 H     0.01215   -0.03646    0.02306
 51 H     0.02164    0.07909    0.09863
 52 H     0.00152   -0.37061   -0.42449
 53 H    -0.03217    0.00652    0.00351
 54 H    -0.00067    0.00232    0.00635
 55 H     0.02786   -0.04658    0.01701
 56 H     0.01769    0.13626    0.07988
 57 H    -0.00898    0.00198    0.00413
 58 H    -0.00476    0.00199   -0.00699
 59 H    -0.00343    0.01562   -0.00668
 60 H    -0.01134   -0.00097   -0.01430
 61 H    -0.01223   -0.01393    0.00548
 62 H    -0.00025   -0.01114    0.00636
 63 H    -0.04128   -0.03910    0.03822
 64 H     0.00303   -0.02537    0.00586
 65 O    -0.00393   -0.00278   -0.00930
 66 O    -0.00781    0.05489    0.03171
 67 O    -0.00925   -0.01333    0.00314
 68 O     0.01910   -0.03832    0.02187
 69 O    -0.00691   -0.00079    0.00291
 70 O    -0.00366   -0.00809   -0.01485
 71 O    -0.02528    0.00145    0.01744
 72 O     0.01108   -0.02019   -0.01563

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179429    1.507534   14.209235    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449942    3.720962   14.191441    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736668    1.502473   14.203315    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022839    3.720643   14.195094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323000    4.485900   16.285875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993575    2.290154   16.401657    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736799    4.481601   16.336847    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467857    2.274184   16.359017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735142    5.934877   14.212707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021467    8.178201   14.190531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303426    5.947480   14.199153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587481    8.178899   14.191798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593285    6.716850   16.288946    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298229    8.946590   16.295289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024356    6.714469   16.279361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285842    1.507312   14.220504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586654    3.718238   14.188767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150300    4.485705   16.262872    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591923    2.252143   16.284722    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165786    5.950790   14.189195    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449558    8.178217   14.184706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733830    8.924615   16.272196    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444622    6.708346   16.276839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168484    8.938569   16.275648    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295575    1.244450   20.078057    ( 0.0000,  0.0000,  0.0000)
  49 H      7.147624    2.101091   19.070696    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832976    2.138452   20.852033    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917185    4.114671   19.589825    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910944    3.295219   17.521479    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706470    3.571342   20.070049    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867292    4.739472   19.044448    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496007    1.305774   20.766183    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241489    3.283659   19.969274    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423029    5.873747   20.833556    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688768    6.573839   20.953091    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813167    8.678263   20.059326    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013972    8.767851   19.038646    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600431    7.859653   20.433028    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973828    8.487529   18.985735    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658851    5.560452   20.264431    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532073    7.124849   20.539764    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484416    2.123691   20.001617    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894323    4.046990   19.365397    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100133    8.687211   19.947229    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854379    2.201553   21.031665    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020782    6.739944   21.061652    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830036    8.696754   20.006970    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181800    4.459997   19.940633    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031560    6.305316   20.816899    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -5.39   +inf  -266.159812    3             
iter:   2  02:37:01  -6.57  -4.04  -266.159719    3             
iter:   3  02:38:04  -6.66  -4.27  -266.159708    2             
iter:   4  02:39:07  -6.98  -4.33  -266.159720    2             
iter:   5  02:40:10  -6.70  -4.42  -266.159709    2             
iter:   6  02:41:13  -7.43  -4.72  -266.159696    2             

Converged after 6 iterations.

Dipole moment: (34.698344, 24.997702, -0.922130) |e|*Ang

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

Kinetic:       -612.802954
Potential:     +459.599750
External:        +0.000000
XC:            -123.608986
Entropy (-ST):   -0.544963
Local:          +10.924976
--------------------------
Free energy:   -266.432178
Extrapolated:  -266.159696

Fermi level: -3.07949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35543    0.23511
  0   295     -3.25768    0.21398
  0   296     -3.21275    0.19782
  0   297     -3.10623    0.14161

  1   294     -3.46704    0.24492
  1   295     -3.35293    0.23476
  1   296     -3.31041    0.22741
  1   297     -3.19434    0.18981



Forces in eV/Ang:
  0 Cu   -0.00170    0.00635    0.04692
  1 Cu    0.00580   -0.00544    0.04927
  2 Cu   -0.00228   -0.00371    0.04098
  3 Cu   -0.00116   -0.00470    0.05216
  4 Cu    0.00264    0.00370   -0.00967
  5 Cu   -0.00286    0.02793   -0.03654
  6 Cu    0.00389   -0.00739   -0.02556
  7 Cu    0.01369    0.02477   -0.01729
  8 Cu    0.01157    0.00879    0.00973
  9 Cu    0.00425    0.00219    0.00738
 10 Cu   -0.00143    0.00095   -0.00149
 11 Cu   -0.00439    0.00387    0.00075
 12 Cu    0.01402    0.01080   -0.00867
 13 Cu   -0.00333    0.00669    0.02060
 14 Cu   -0.00246    0.04062    0.02056
 15 Cu    0.01889    0.01647    0.03870
 16 Cu   -0.00113    0.00535    0.04675
 17 Cu    0.00355    0.00533    0.04377
 18 Cu   -0.00076    0.00546    0.04706
 19 Cu    0.00856   -0.00203    0.04026
 20 Cu   -0.00153    0.00186   -0.01582
 21 Cu   -0.00798    0.02993   -0.02994
 22 Cu   -0.00755    0.02269   -0.00993
 23 Cu    0.00068   -0.00366    0.01453
 24 Cu    0.00149    0.00384   -0.00299
 25 Cu   -0.00207    0.00211    0.00022
 26 Cu    0.00097    0.00248   -0.00219
 27 Cu    0.00022    0.01242   -0.00437
 28 Cu    0.00075    0.00954   -0.00441
 29 Cu    0.00495    0.01132   -0.00046
 30 Cu    0.00529    0.00070    0.04365
 31 Cu   -0.00317   -0.00558    0.03049
 32 Cu   -0.00865    0.03987    0.07704
 33 Cu   -0.00526    0.00839   -0.03629
 34 Cu   -0.00943    0.00767    0.00815
 35 Cu   -0.00105    0.00188   -0.00162
 36 Cu   -0.00853    0.00906   -0.00462
 37 Cu    0.00536    0.00189   -0.00858
 38 Cu    0.00339    0.00977    0.04199
 39 Cu   -0.01064   -0.00072    0.04086
 40 Cu   -0.00440    0.01309   -0.03129
 41 Cu    0.00724   -0.02205    0.00484
 42 Cu    0.01808    0.02451   -0.03984
 43 Cu    0.00138    0.00100   -0.00010
 44 Cu   -0.00187    0.00260   -0.00240
 45 Cu   -0.00040   -0.00329   -0.01339
 46 Cu   -0.00545    0.00857   -0.00087
 47 Cu    0.00287    0.01041   -0.00149
 48 H    -0.00507   -0.01634    0.00315
 49 H     0.01262   -0.00503    0.03632
 50 H     0.01822   -0.03577    0.02192
 51 H     0.03696    0.07452    0.09363
 52 H     0.00095   -0.37073   -0.42223
 53 H    -0.03478   -0.00224    0.00574
 54 H     0.00560   -0.00151    0.01915
 55 H     0.03122   -0.02909    0.01965
 56 H     0.01433    0.13002    0.07492
 57 H    -0.02348    0.03033    0.01182
 58 H    -0.02272   -0.00046   -0.00902
 59 H    -0.00993    0.01528   -0.00563
 60 H    -0.01432   -0.00210    0.00298
 61 H    -0.01330   -0.01406    0.00631
 62 H     0.00113   -0.00868    0.01790
 63 H    -0.03393   -0.02642    0.04643
 64 H     0.00077   -0.02121    0.00452
 65 O    -0.03151    0.01325   -0.06443
 66 O    -0.02121    0.06161    0.04138
 67 O    -0.00816   -0.01676   -0.01343
 68 O     0.00605   -0.05432    0.01958
 69 O     0.03635   -0.03339   -0.00562
 70 O     0.00697   -0.00669   -0.03574
 71 O    -0.03069    0.01837    0.00276
 72 O     0.00300   -0.04072   -0.02638

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179438    1.507546   14.209247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449953    3.720966   14.191466    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736666    1.502477   14.203330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022825    3.720646   14.195112    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323001    4.485905   16.285890    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993562    2.290158   16.401709    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736791    4.481592   16.336933    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467855    2.274188   16.359055    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735142    5.934864   14.212740    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021467    8.178199   14.190534    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303419    5.947479   14.199159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587480    8.178903   14.191799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593282    6.716858   16.288945    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298226    8.946603   16.295296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024355    6.714476   16.279378    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285825    1.507323   14.220517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586650    3.718245   14.188774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150293    4.485710   16.262889    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591917    2.252141   16.284722    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165791    5.950788   14.189201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449556    8.178214   14.184710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733826    8.924614   16.272188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444614    6.708348   16.276859    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168479    8.938578   16.275654    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295526    1.244420   20.078077    ( 0.0000,  0.0000,  0.0000)
  49 H      7.147716    2.101101   19.070743    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832988    2.138407   20.852002    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917230    4.114780   19.589970    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910999    3.295194   17.521570    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706430    3.571325   20.070039    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867396    4.739461   19.044478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496054    1.305729   20.766170    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241563    3.283834   19.969469    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422974    5.873801   20.833582    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688722    6.573819   20.953068    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813146    8.678321   20.059301    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013935    8.767837   19.038635    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600420    7.859647   20.433021    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973840    8.487536   18.985772    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658790    5.560469   20.264526    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532072    7.124850   20.539761    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484299    2.123737   20.001448    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894242    4.046946   19.365360    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100114    8.687185   19.947196    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854354    2.201465   21.031653    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020687    6.739825   21.061646    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830062    8.696764   20.006869    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181838    4.459999   19.940615    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031530    6.305253   20.816863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:15  -5.72   +inf  -266.159995    3             
iter:   2  02:46:18  -6.49  -4.13  -266.159883    2             
iter:   3  02:47:22  -6.93  -4.32  -266.159796    2             
iter:   4  02:48:25  -6.76  -4.53  -266.159775    2             
iter:   5  02:49:28  -7.06  -4.84  -266.159772    2             
iter:   6  02:50:32  -8.27  -5.17  -266.159768    2             

Converged after 6 iterations.

Dipole moment: (34.691866, 24.997054, -0.922133) |e|*Ang

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

Kinetic:       -612.858324
Potential:     +459.643983
External:        +0.000000
XC:            -123.609622
Entropy (-ST):   -0.544977
Local:          +10.936682
--------------------------
Free energy:   -266.432257
Extrapolated:  -266.159768

Fermi level: -3.07970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35572    0.23512
  0   295     -3.25791    0.21399
  0   296     -3.21294    0.19781
  0   297     -3.10645    0.14162

  1   294     -3.46727    0.24492
  1   295     -3.35316    0.23476
  1   296     -3.31063    0.22741
  1   297     -3.19452    0.18980



Forces in eV/Ang:
  0 Cu   -0.00171    0.00637    0.04689
  1 Cu    0.00562   -0.00534    0.04907
  2 Cu   -0.00215   -0.00373    0.04132
  3 Cu   -0.00099   -0.00462    0.05202
  4 Cu    0.00253    0.00318   -0.01246
  5 Cu   -0.00314    0.02750   -0.03811
  6 Cu    0.00417   -0.00775   -0.02758
  7 Cu    0.01373    0.02442   -0.01912
  8 Cu    0.01053    0.00811    0.01033
  9 Cu    0.00298    0.00260    0.00833
 10 Cu   -0.00169   -0.00051   -0.00156
 11 Cu   -0.00325    0.00430    0.00216
 12 Cu    0.01122    0.01123   -0.00834
 13 Cu   -0.00371    0.00860    0.02191
 14 Cu   -0.00086    0.04246    0.02497
 15 Cu    0.01902    0.01683    0.03907
 16 Cu   -0.00135    0.00535    0.04629
 17 Cu    0.00354    0.00532    0.04380
 18 Cu   -0.00073    0.00544    0.04635
 19 Cu    0.00843   -0.00212    0.03977
 20 Cu   -0.00122    0.00240   -0.01738
 21 Cu   -0.00777    0.03011   -0.03247
 22 Cu   -0.00743    0.02293   -0.01175
 23 Cu    0.00050   -0.00278    0.01706
 24 Cu    0.00165    0.00376   -0.00233
 25 Cu   -0.00183    0.00252    0.00161
 26 Cu    0.00125    0.00323   -0.00217
 27 Cu   -0.00073    0.01158   -0.00666
 28 Cu   -0.00037    0.00949   -0.00693
 29 Cu    0.00328    0.00875    0.00087
 30 Cu    0.00518    0.00064    0.04381
 31 Cu   -0.00317   -0.00553    0.03049
 32 Cu   -0.00844    0.03952    0.07608
 33 Cu   -0.00545    0.00794   -0.03809
 34 Cu   -0.00831    0.00724    0.00911
 35 Cu   -0.00096    0.00149   -0.00024
 36 Cu   -0.00728    0.00935   -0.00574
 37 Cu    0.00505    0.00269   -0.01320
 38 Cu    0.00359    0.00975    0.04163
 39 Cu   -0.01052   -0.00079    0.04060
 40 Cu   -0.00450    0.01370   -0.03261
 41 Cu    0.00702   -0.02136    0.00305
 42 Cu    0.01775    0.02476   -0.04215
 43 Cu    0.00127    0.00155    0.00097
 44 Cu   -0.00237    0.00260   -0.00206
 45 Cu   -0.00020   -0.00382   -0.01313
 46 Cu   -0.00298    0.00648   -0.00093
 47 Cu    0.00359    0.01093   -0.00499
 48 H    -0.00504   -0.01407    0.00284
 49 H     0.00702   -0.00553    0.02611
 50 H     0.01768   -0.03474    0.02329
 51 H     0.03304    0.07293    0.09172
 52 H     0.00104   -0.37017   -0.42447
 53 H    -0.03281   -0.00106    0.00570
 54 H     0.00369   -0.00050    0.01668
 55 H     0.02887   -0.03019    0.01923
 56 H     0.01277    0.12650    0.07127
 57 H    -0.01932    0.02343    0.01016
 58 H    -0.01906    0.00042   -0.00801
 59 H    -0.00805    0.01416   -0.00518
 60 H    -0.01281   -0.00160   -0.00019
 61 H    -0.01345   -0.01398    0.00665
 62 H     0.00050   -0.00926    0.01441
 63 H    -0.03432   -0.03007    0.04189
 64 H     0.00082   -0.02150    0.00509
 65 O    -0.02518    0.00815   -0.05318
 66 O    -0.01797    0.06594    0.04603
 67 O    -0.00973   -0.01312   -0.00944
 68 O     0.01065   -0.05370    0.02111
 69 O     0.02640   -0.02590   -0.00324
 70 O     0.00465   -0.00730   -0.03229
 71 O    -0.02776    0.01332    0.00330
 72 O     0.00484   -0.03508   -0.02252

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179455    1.507568   14.209272    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449973    3.720976   14.191520    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736659    1.502482   14.203362    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022798    3.720655   14.195154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322995    4.485916   16.285924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993535    2.290170   16.401817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736780    4.481580   16.337118    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467851    2.274195   16.359132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735141    5.934842   14.212815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021467    8.178196   14.190542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303407    5.947478   14.199174    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587477    8.178915   14.191801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593274    6.716873   16.288937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298216    8.946627   16.295303    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024350    6.714483   16.279417    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285793    1.507345   14.220548    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586643    3.718259   14.188791    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150280    4.485721   16.262919    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591902    2.252140   16.284709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165801    5.950785   14.189217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449549    8.178208   14.184720    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733820    8.924610   16.272170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444605    6.708347   16.276899    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168470    8.938597   16.275658    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295427    1.244367   20.078118    ( 0.0000,  0.0000,  0.0000)
  49 H      7.147885    2.101122   19.070810    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833010    2.138319   20.851942    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917310    4.114996   19.590256    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911110    3.295148   17.521753    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706353    3.571294   20.070020    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867602    4.739439   19.044533    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496142    1.305634   20.766143    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241708    3.284178   19.969853    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422875    5.873890   20.833629    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688640    6.573780   20.953025    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813110    8.678435   20.059253    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013863    8.767810   19.038604    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600396    7.859635   20.433007    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973863    8.487548   18.985835    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658667    5.560494   20.264705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532070    7.124852   20.539758    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484081    2.123815   20.001139    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894086    4.046868   19.365297    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100072    8.687143   19.947139    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854317    2.201289   21.031635    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020523    6.739605   21.061643    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830107    8.696783   20.006674    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181923    4.459990   19.940580    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031474    6.305141   20.816801    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:16  -6.00   +inf  -266.160219    3             
iter:   2  02:55:19  -6.15  -4.03  -266.160064    2             
iter:   3  02:56:22  -6.92  -4.11  -266.159932    2             
iter:   4  02:57:26  -6.90  -4.69  -266.159911    2             
iter:   5  02:58:29  -7.52  -4.98  -266.159897    2             

Converged after 5 iterations.

Dipole moment: (34.680412, 24.995902, -0.921241) |e|*Ang

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

Kinetic:       -612.758068
Potential:     +459.558397
External:        +0.000000
XC:            -123.626986
Entropy (-ST):   -0.544989
Local:          +10.939254
--------------------------
Free energy:   -266.432392
Extrapolated:  -266.159897

Fermi level: -3.07939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35543    0.23512
  0   295     -3.25761    0.21399
  0   296     -3.21264    0.19781
  0   297     -3.10615    0.14163

  1   294     -3.46700    0.24492
  1   295     -3.35285    0.23476
  1   296     -3.31032    0.22741
  1   297     -3.19420    0.18979



Forces in eV/Ang:
  0 Cu   -0.00175    0.00638    0.04576
  1 Cu    0.00567   -0.00540    0.04793
  2 Cu   -0.00221   -0.00372    0.04029
  3 Cu   -0.00108   -0.00469    0.05088
  4 Cu    0.00251    0.00317   -0.01298
  5 Cu   -0.00326    0.02744   -0.03886
  6 Cu    0.00434   -0.00774   -0.02819
  7 Cu    0.01383    0.02434   -0.01983
  8 Cu    0.01058    0.00810    0.00961
  9 Cu    0.00296    0.00263    0.00796
 10 Cu   -0.00164   -0.00042   -0.00191
 11 Cu   -0.00315    0.00440    0.00187
 12 Cu    0.01115    0.01150   -0.01015
 13 Cu   -0.00404    0.00868    0.01994
 14 Cu   -0.00090    0.04261    0.02212
 15 Cu    0.01955    0.01700    0.03750
 16 Cu   -0.00123    0.00530    0.04522
 17 Cu    0.00357    0.00535    0.04282
 18 Cu   -0.00076    0.00538    0.04521
 19 Cu    0.00848   -0.00205    0.03870
 20 Cu   -0.00116    0.00240   -0.01801
 21 Cu   -0.00768    0.03019   -0.03287
 22 Cu   -0.00742    0.02298   -0.01232
 23 Cu    0.00060   -0.00271    0.01658
 24 Cu    0.00163    0.00360   -0.00266
 25 Cu   -0.00179    0.00254    0.00129
 26 Cu    0.00118    0.00294   -0.00282
 27 Cu   -0.00071    0.01139   -0.00788
 28 Cu   -0.00050    0.00897   -0.00844
 29 Cu    0.00334    0.00880   -0.00114
 30 Cu    0.00527    0.00066    0.04276
 31 Cu   -0.00313   -0.00559    0.02938
 32 Cu   -0.00844    0.03958    0.07545
 33 Cu   -0.00561    0.00798   -0.03871
 34 Cu   -0.00831    0.00719    0.00833
 35 Cu   -0.00104    0.00171   -0.00092
 36 Cu   -0.00715    0.00955   -0.00732
 37 Cu    0.00515    0.00286   -0.01446
 38 Cu    0.00350    0.00971    0.04055
 39 Cu   -0.01060   -0.00071    0.03955
 40 Cu   -0.00457    0.01368   -0.03328
 41 Cu    0.00702   -0.02141    0.00258
 42 Cu    0.01765    0.02482   -0.04263
 43 Cu    0.00113    0.00159    0.00049
 44 Cu   -0.00225    0.00248   -0.00253
 45 Cu   -0.00015   -0.00402   -0.01474
 46 Cu   -0.00296    0.00653   -0.00271
 47 Cu    0.00376    0.01047   -0.00654
 48 H    -0.00892   -0.00873    0.00103
 49 H     0.00027   -0.00570    0.00652
 50 H     0.01528   -0.03495    0.02303
 51 H     0.02744    0.07335    0.09336
 52 H     0.00099   -0.37009   -0.42415
 53 H    -0.03137    0.00205    0.00457
 54 H     0.00288    0.00094    0.01208
 55 H     0.02725   -0.03411    0.01750
 56 H     0.01166    0.12673    0.07072
 57 H    -0.01255    0.01062    0.00682
 58 H    -0.01184    0.00021   -0.00751
 59 H    -0.00476    0.01438   -0.00605
 60 H    -0.01148   -0.00107   -0.00815
 61 H    -0.01276   -0.01473    0.00620
 62 H    -0.00025   -0.01054    0.00887
 63 H    -0.03751   -0.03565    0.03773
 64 H     0.00146   -0.02333    0.00503
 65 O    -0.01730    0.00402   -0.03900
 66 O    -0.01161    0.07015    0.05470
 67 O    -0.00973   -0.01186   -0.00534
 68 O     0.01401   -0.05083    0.02155
 69 O     0.01671   -0.01849   -0.00177
 70 O     0.00060   -0.00773   -0.02609
 71 O    -0.02671    0.01068    0.00522
 72 O     0.00513   -0.03018   -0.01875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179479    1.507602   14.209310    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450002    3.720992   14.191604    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736649    1.502487   14.203410    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022758    3.720670   14.195220    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322982    4.485935   16.285970    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993489    2.290193   16.401984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736764    4.481562   16.337409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467847    2.274207   16.359249    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735140    5.934808   14.212935    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178189   14.190555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303387    5.947477   14.199200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587473    8.178932   14.191801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593259    6.716895   16.288916    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298199    8.946665   16.295306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024339    6.714490   16.279472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285745    1.507378   14.220594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586632    3.718280   14.188819    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150263    4.485739   16.262961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591879    2.252140   16.284676    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165816    5.950782   14.189242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449538    8.178197   14.184735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733809    8.924601   16.272138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444594    6.708342   16.276957    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168458    8.938626   16.275654    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295256    1.244305   20.078175    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148121    2.101154   19.070830    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833036    2.138180   20.851848    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917411    4.115336   19.590712    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911286    3.295083   17.522047    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706240    3.571257   20.069986    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867923    4.739412   19.044601    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496273    1.305469   20.766095    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241931    3.284716   19.970453    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422748    5.873974   20.833689    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688541    6.573720   20.952959    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813067    8.678615   20.059174    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013756    8.767769   19.038520    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600362    7.859614   20.432984    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973896    8.487563   18.985911    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658459    5.560507   20.264965    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532069    7.124848   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483773    2.123916   20.000717    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893866    4.046765   19.365232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100003    8.687088   19.947069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854276    2.201020   21.031610    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020312    6.739296   21.061645    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830159    8.696809   20.006394    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182067    4.459958   19.940531    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031389    6.304991   20.816723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:03:17  -5.37   +inf  -266.162808    3             
iter:   2  03:04:20  -5.07  -3.52  -266.161827    2             
iter:   3  03:05:23  -5.92  -3.62  -266.160117    2             
iter:   4  03:06:26  -6.61  -4.49  -266.160065    2             
iter:   5  03:07:29  -7.53  -4.93  -266.160050    2             

Converged after 5 iterations.

Dipole moment: (34.665793, 24.994361, -0.920567) |e|*Ang

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

Kinetic:       -612.654634
Potential:     +459.472628
External:        +0.000000
XC:            -123.646285
Entropy (-ST):   -0.544987
Local:          +10.940734
--------------------------
Free energy:   -266.432544
Extrapolated:  -266.160050

Fermi level: -3.07908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35505    0.23512
  0   295     -3.25728    0.21399
  0   296     -3.21235    0.19782
  0   297     -3.10582    0.14162

  1   294     -3.46670    0.24492
  1   295     -3.35250    0.23475
  1   296     -3.30999    0.22741
  1   297     -3.19388    0.18979



Forces in eV/Ang:
  0 Cu   -0.00173    0.00635    0.04543
  1 Cu    0.00566   -0.00539    0.04764
  2 Cu   -0.00223   -0.00375    0.03998
  3 Cu   -0.00107   -0.00468    0.05059
  4 Cu    0.00250    0.00320   -0.01310
  5 Cu   -0.00323    0.02743   -0.03907
  6 Cu    0.00427   -0.00767   -0.02839
  7 Cu    0.01380    0.02434   -0.02008
  8 Cu    0.01045    0.00799    0.00873
  9 Cu    0.00261    0.00258    0.00669
 10 Cu   -0.00166   -0.00057   -0.00313
 11 Cu   -0.00281    0.00436    0.00070
 12 Cu    0.01111    0.01130   -0.01129
 13 Cu   -0.00372    0.00860    0.01883
 14 Cu   -0.00074    0.04287    0.02043
 15 Cu    0.01940    0.01675    0.03641
 16 Cu   -0.00124    0.00531    0.04491
 17 Cu    0.00356    0.00535    0.04253
 18 Cu   -0.00075    0.00538    0.04490
 19 Cu    0.00848   -0.00206    0.03837
 20 Cu   -0.00119    0.00237   -0.01827
 21 Cu   -0.00775    0.03018   -0.03301
 22 Cu   -0.00742    0.02303   -0.01253
 23 Cu    0.00056   -0.00249    0.01525
 24 Cu    0.00161    0.00362   -0.00358
 25 Cu   -0.00162    0.00262    0.00034
 26 Cu    0.00121    0.00292   -0.00366
 27 Cu   -0.00062    0.01143   -0.00908
 28 Cu   -0.00046    0.00888   -0.00962
 29 Cu    0.00333    0.00875   -0.00232
 30 Cu    0.00528    0.00063    0.04245
 31 Cu   -0.00314   -0.00559    0.02902
 32 Cu   -0.00845    0.03965    0.07527
 33 Cu   -0.00553    0.00807   -0.03883
 34 Cu   -0.00807    0.00706    0.00737
 35 Cu   -0.00100    0.00169   -0.00185
 36 Cu   -0.00722    0.00946   -0.00872
 37 Cu    0.00527    0.00293   -0.01561
 38 Cu    0.00350    0.00973    0.04022
 39 Cu   -0.01058   -0.00072    0.03924
 40 Cu   -0.00456    0.01364   -0.03354
 41 Cu    0.00704   -0.02151    0.00250
 42 Cu    0.01772    0.02479   -0.04272
 43 Cu    0.00099    0.00168   -0.00046
 44 Cu   -0.00225    0.00252   -0.00351
 45 Cu   -0.00016   -0.00399   -0.01572
 46 Cu   -0.00293    0.00651   -0.00399
 47 Cu    0.00378    0.01039   -0.00778
 48 H    -0.01374   -0.00185   -0.00087
 49 H    -0.00809   -0.00619   -0.01782
 50 H     0.01248   -0.03510    0.02289
 51 H     0.02071    0.07345    0.09538
 52 H     0.00098   -0.36989   -0.42362
 53 H    -0.02925    0.00591    0.00334
 54 H     0.00176    0.00276    0.00595
 55 H     0.02506   -0.03907    0.01530
 56 H     0.00982    0.12696    0.06940
 57 H    -0.00394   -0.00610    0.00258
 58 H    -0.00275    0.00014   -0.00658
 59 H    -0.00079    0.01458   -0.00682
 60 H    -0.00986   -0.00040   -0.01804
 61 H    -0.01196   -0.01552    0.00590
 62 H    -0.00128   -0.01206    0.00205
 63 H    -0.04155   -0.04282    0.03220
 64 H     0.00225   -0.02551    0.00514
 65 O    -0.00444   -0.00265   -0.01548
 66 O    -0.00194    0.07481    0.06348
 67 O    -0.00977   -0.00951    0.00137
 68 O     0.01952   -0.04656    0.02334
 69 O     0.00017   -0.00526    0.00136
 70 O    -0.00565   -0.00871   -0.01645
 71 O    -0.02545    0.00574    0.00916
 72 O     0.00660   -0.02167   -0.01230

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179480    1.507605   14.209312    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450004    3.720993   14.191610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736648    1.502487   14.203413    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022755    3.720671   14.195225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322980    4.485937   16.285973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993486    2.290195   16.401996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736763    4.481561   16.337431    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467846    2.274208   16.359257    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735140    5.934805   14.212944    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178189   14.190556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303385    5.947477   14.199201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587473    8.178934   14.191801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593258    6.716896   16.288913    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298197    8.946667   16.295304    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024338    6.714490   16.279475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285742    1.507381   14.220597    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586631    3.718282   14.188820    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150262    4.485740   16.262962    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591877    2.252140   16.284671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165817    5.950782   14.189243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449537    8.178196   14.184735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733809    8.924600   16.272134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444594    6.708342   16.276960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168458    8.938628   16.275652    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295238    1.244306   20.078178    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148131    2.101156   19.070808    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833036    2.138169   20.851841    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917411    4.115362   19.590748    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911300    3.295079   17.522071    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706233    3.571258   20.069982    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867947    4.739412   19.044601    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496280    1.305452   20.766090    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241947    3.284757   19.970497    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422747    5.873964   20.833690    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688542    6.573715   20.952955    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813068    8.678629   20.059168    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013750    8.767766   19.038504    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600360    7.859611   20.432982    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973898    8.487562   18.985910    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658439    5.560501   20.264979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532070    7.124846   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483761    2.123917   20.000707    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893857    4.046762   19.365236    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099998    8.687086   19.947070    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854278    2.201003   21.031610    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020312    6.739284   21.061648    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830157    8.696810   20.006382    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182080    4.459951   19.940530    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031383    6.304988   20.816724    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:34  -5.26   +inf  -266.164219    2             
iter:   2  03:13:37  -4.87  -3.43  -266.162802    2             
iter:   3  03:14:40  -5.76  -3.52  -266.160080    2             
iter:   4  03:15:43  -6.90  -4.73  -266.160063    2             
iter:   5  03:16:47  -7.49  -4.91  -266.160057    2             

Converged after 5 iterations.

Dipole moment: (34.665869, 24.993886, -0.920225) |e|*Ang

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

Kinetic:       -612.810104
Potential:     +459.618490
External:        +0.000000
XC:            -123.629574
Entropy (-ST):   -0.544984
Local:          +10.933624
--------------------------
Free energy:   -266.432549
Extrapolated:  -266.160057

Fermi level: -3.07830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35429    0.23512
  0   295     -3.25649    0.21398
  0   296     -3.21157    0.19782
  0   297     -3.10502    0.14160

  1   294     -3.46590    0.24492
  1   295     -3.35173    0.23476
  1   296     -3.30921    0.22741
  1   297     -3.19315    0.18981



Forces in eV/Ang:
  0 Cu   -0.00171    0.00640    0.04632
  1 Cu    0.00566   -0.00535    0.04850
  2 Cu   -0.00221   -0.00375    0.04084
  3 Cu   -0.00102   -0.00462    0.05148
  4 Cu    0.00245    0.00321   -0.01227
  5 Cu   -0.00324    0.02749   -0.03809
  6 Cu    0.00426   -0.00777   -0.02748
  7 Cu    0.01381    0.02439   -0.01914
  8 Cu    0.01033    0.00808    0.00978
  9 Cu    0.00295    0.00270    0.00836
 10 Cu   -0.00166   -0.00036   -0.00172
 11 Cu   -0.00320    0.00443    0.00245
 12 Cu    0.01132    0.01123   -0.00762
 13 Cu   -0.00347    0.00868    0.02185
 14 Cu   -0.00079    0.04239    0.02393
 15 Cu    0.01878    0.01684    0.03917
 16 Cu   -0.00128    0.00532    0.04574
 17 Cu    0.00355    0.00535    0.04326
 18 Cu   -0.00073    0.00539    0.04584
 19 Cu    0.00851   -0.00211    0.03928
 20 Cu   -0.00116    0.00239   -0.01744
 21 Cu   -0.00784    0.03019   -0.03219
 22 Cu   -0.00741    0.02298   -0.01178
 23 Cu    0.00053   -0.00269    0.01684
 24 Cu    0.00149    0.00354   -0.00235
 25 Cu   -0.00197    0.00249    0.00158
 26 Cu    0.00123    0.00324   -0.00241
 27 Cu   -0.00070    0.01157   -0.00520
 28 Cu   -0.00039    0.00919   -0.00579
 29 Cu    0.00318    0.00901    0.00157
 30 Cu    0.00524    0.00063    0.04331
 31 Cu   -0.00318   -0.00553    0.02997
 32 Cu   -0.00845    0.03964    0.07620
 33 Cu   -0.00548    0.00800   -0.03789
 34 Cu   -0.00814    0.00726    0.00865
 35 Cu   -0.00103    0.00149   -0.00052
 36 Cu   -0.00745    0.00935   -0.00496
 37 Cu    0.00499    0.00293   -0.01231
 38 Cu    0.00352    0.00975    0.04107
 39 Cu   -0.01059   -0.00075    0.04010
 40 Cu   -0.00455    0.01367   -0.03261
 41 Cu    0.00700   -0.02155    0.00331
 42 Cu    0.01778    0.02478   -0.04179
 43 Cu    0.00131    0.00156    0.00082
 44 Cu   -0.00222    0.00240   -0.00218
 45 Cu   -0.00021   -0.00422   -0.01231
 46 Cu   -0.00292    0.00680   -0.00019
 47 Cu    0.00356    0.01053   -0.00386
 48 H    -0.01189   -0.00136    0.00039
 49 H    -0.00942   -0.00719   -0.01859
 50 H     0.01239   -0.03353    0.02409
 51 H     0.02078    0.07027    0.09240
 52 H     0.00082   -0.36996   -0.42536
 53 H    -0.02782    0.00671    0.00399
 54 H    -0.00069    0.00284    0.00508
 55 H     0.02388   -0.03819    0.01531
 56 H     0.00819    0.12433    0.06504
 57 H    -0.00349   -0.00775    0.00147
 58 H    -0.00258    0.00156   -0.00582
 59 H    -0.00065    0.01335   -0.00557
 60 H    -0.00936   -0.00020   -0.01820
 61 H    -0.01196   -0.01506    0.00642
 62 H    -0.00161   -0.01216    0.00110
 63 H    -0.04024   -0.04317    0.02933
 64 H     0.00249   -0.02503    0.00551
 65 O     0.00731   -0.00801    0.00858
 66 O     0.00015    0.06028    0.04686
 67 O    -0.00796   -0.00767    0.00911
 68 O     0.02288   -0.04073    0.02547
 69 O    -0.01857    0.01440    0.00446
 70 O    -0.00872   -0.01142   -0.00645
 71 O    -0.03099   -0.00145    0.02203
 72 O     0.01389   -0.01094   -0.00965

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179484    1.507610   14.209318    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450007    3.720996   14.191623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736647    1.502487   14.203420    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022750    3.720673   14.195235    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322977    4.485939   16.285980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993479    2.290200   16.402021    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736762    4.481559   16.337475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467845    2.274210   16.359274    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735140    5.934801   14.212963    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178187   14.190557    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303382    5.947477   14.199205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587472    8.178937   14.191800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593256    6.716899   16.288910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298194    8.946673   16.295304    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024335    6.714490   16.279484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285735    1.507386   14.220604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586629    3.718285   14.188824    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150259    4.485743   16.262968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591874    2.252140   16.284665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165820    5.950782   14.189246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449535    8.178195   14.184737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733807    8.924598   16.272130    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.708341   16.276969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168456    8.938633   16.275650    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295204    1.244311   20.078184    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148149    2.101159   19.070762    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833035    2.138149   20.851828    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917413    4.115412   19.590818    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911327    3.295071   17.522117    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706221    3.571260   20.069975    ( 0.0000,  0.0000,  0.0000)
  54 H      0.867993    4.739411   19.044599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496295    1.305419   20.766079    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241976    3.284837   19.970583    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422744    5.873944   20.833690    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688545    6.573706   20.952947    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813070    8.678656   20.059155    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013737    8.767762   19.038471    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600356    7.859607   20.432978    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973900    8.487561   18.985908    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658401    5.560489   20.265005    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532072    7.124841   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483746    2.123916   20.000703    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893842    4.046747   19.365232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099988    8.687084   19.947077    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854284    2.200973   21.031611    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020323    6.739274   21.061657    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830151    8.696811   20.006364    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182102    4.459931   19.940537    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031377    6.304989   20.816726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:19:45  -6.50   +inf  -266.160166    2             
iter:   2  03:20:48  -6.73  -4.35  -266.160107    2             
iter:   3  03:21:51  -7.44  -4.44  -266.160079    2             

Converged after 3 iterations.

Dipole moment: (34.666624, 24.993942, -0.921573) |e|*Ang

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

Kinetic:       -612.693825
Potential:     +459.513888
External:        +0.000000
XC:            -123.640762
Entropy (-ST):   -0.544994
Local:          +10.933117
--------------------------
Free energy:   -266.432576
Extrapolated:  -266.160079

Fermi level: -3.07880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35477    0.23512
  0   295     -3.25699    0.21398
  0   296     -3.21200    0.19779
  0   297     -3.10551    0.14160

  1   294     -3.46634    0.24492
  1   295     -3.35227    0.23476
  1   296     -3.30969    0.22740
  1   297     -3.19369    0.18983



Forces in eV/Ang:
  0 Cu   -0.00151    0.00606    0.04937
  1 Cu    0.00546   -0.00475    0.05112
  2 Cu   -0.00212   -0.00403    0.04437
  3 Cu   -0.00059   -0.00397    0.05436
  4 Cu    0.00230    0.00290   -0.01289
  5 Cu   -0.00373    0.02706   -0.03726
  6 Cu    0.00448   -0.00825   -0.02776
  7 Cu    0.01395    0.02404   -0.01885
  8 Cu    0.00903    0.00727    0.00889
  9 Cu    0.00205    0.00279    0.00769
 10 Cu   -0.00194   -0.00161   -0.00322
 11 Cu   -0.00241    0.00443    0.00250
 12 Cu    0.01074    0.01036   -0.00421
 13 Cu   -0.00067    0.00901    0.02470
 14 Cu   -0.00014    0.04493    0.02650
 15 Cu    0.01706    0.01681    0.04052
 16 Cu   -0.00175    0.00561    0.04771
 17 Cu    0.00332    0.00489    0.04585
 18 Cu   -0.00048    0.00566    0.04790
 19 Cu    0.00839   -0.00278    0.04156
 20 Cu   -0.00104    0.00299   -0.01741
 21 Cu   -0.00804    0.03042   -0.03323
 22 Cu   -0.00726    0.02319   -0.01246
 23 Cu    0.00022   -0.00161    0.01690
 24 Cu    0.00124    0.00352   -0.00302
 25 Cu   -0.00214    0.00286    0.00122
 26 Cu    0.00183    0.00459   -0.00364
 27 Cu   -0.00076    0.01083   -0.00406
 28 Cu   -0.00044    0.01019   -0.00424
 29 Cu    0.00161    0.00764    0.00412
 30 Cu    0.00495    0.00027    0.04646
 31 Cu   -0.00341   -0.00496    0.03304
 32 Cu   -0.00812    0.03937    0.07731
 33 Cu   -0.00553    0.00737   -0.03775
 34 Cu   -0.00645    0.00678    0.00811
 35 Cu   -0.00089    0.00026   -0.00049
 36 Cu   -0.00773    0.00893   -0.00215
 37 Cu    0.00407    0.00366   -0.00876
 38 Cu    0.00373    0.01010    0.04331
 39 Cu   -0.01024   -0.00132    0.04278
 40 Cu   -0.00439    0.01436   -0.03201
 41 Cu    0.00671   -0.02121    0.00341
 42 Cu    0.01783    0.02510   -0.04233
 43 Cu    0.00184    0.00224    0.00029
 44 Cu   -0.00255    0.00242   -0.00328
 45 Cu   -0.00001   -0.00535   -0.01034
 46 Cu   -0.00122    0.00568    0.00199
 47 Cu    0.00346    0.01097   -0.00308
 48 H    -0.01246   -0.00149   -0.00013
 49 H    -0.00866   -0.00702   -0.01663
 50 H     0.01261   -0.03395    0.02374
 51 H     0.02062    0.07115    0.09356
 52 H     0.00116   -0.36944   -0.42464
 53 H    -0.02831    0.00629    0.00394
 54 H    -0.00009    0.00287    0.00567
 55 H     0.02430   -0.03813    0.01534
 56 H     0.00844    0.12455    0.06635
 57 H    -0.00387   -0.00663    0.00196
 58 H    -0.00266    0.00081   -0.00584
 59 H    -0.00072    0.01347   -0.00570
 60 H    -0.00961   -0.00026   -0.01698
 61 H    -0.01164   -0.01522    0.00631
 62 H    -0.00151   -0.01204    0.00234
 63 H    -0.04054   -0.04285    0.03036
 64 H     0.00216   -0.02532    0.00552
 65 O     0.00260   -0.00615   -0.00145
 66 O     0.00042    0.06800    0.05384
 67 O    -0.00828   -0.00898    0.00548
 68 O     0.02226   -0.04284    0.02419
 69 O    -0.01073    0.00641    0.00317
 70 O    -0.00758   -0.00953   -0.01032
 71 O    -0.02776    0.00259    0.01658
 72 O     0.00953   -0.01591   -0.00977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179487    1.507617   14.209325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450013    3.721000   14.191642    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736644    1.502487   14.203429    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022742    3.720677   14.195251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322973    4.485943   16.285994    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993471    2.290206   16.402062    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736760    4.481558   16.337545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467842    2.274212   16.359302    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735139    5.934794   14.212991    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178186   14.190560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303378    5.947477   14.199211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587472    8.178942   14.191799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593252    6.716903   16.288906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298189    8.946682   16.295306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024331    6.714490   16.279500    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285726    1.507393   14.220614    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586627    3.718289   14.188831    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150255    4.485747   16.262980    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591867    2.252141   16.284658    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165823    5.950782   14.189252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449532    8.178192   14.184739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733805    8.924595   16.272125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.708338   16.276985    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168453    8.938639   16.275649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295154    1.244317   20.078193    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148177    2.101163   19.070695    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833034    2.138118   20.851808    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917416    4.115487   19.590924    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911368    3.295060   17.522186    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706203    3.571263   20.069964    ( 0.0000,  0.0000,  0.0000)
  54 H      0.868061    4.739410   19.044598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496317    1.305369   20.766062    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242021    3.284956   19.970710    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422741    5.873913   20.833691    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688549    6.573694   20.952936    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813072    8.678696   20.059136    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013718    8.767754   19.038423    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600351    7.859600   20.432972    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973905    8.487560   18.985905    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658343    5.560470   20.265045    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532074    7.124834   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483724    2.123914   20.000696    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893821    4.046724   19.365227    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099973    8.687080   19.947088    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854294    2.200929   21.031612    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020341    6.739260   21.061669    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830142    8.696812   20.006338    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182136    4.459903   19.940548    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031367    6.304991   20.816730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:35  -5.52   +inf  -266.160683    2             
iter:   2  03:25:38  -6.06  -4.01  -266.160430    2             
iter:   3  03:26:42  -6.66  -4.15  -266.160196    2             
iter:   4  03:27:45  -6.26  -4.59  -266.160105    2             
iter:   5  03:28:48  -7.99  -5.40  -266.160105    2             

Converged after 5 iterations.

Dipole moment: (34.668219, 24.993510, -0.920695) |e|*Ang

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

Kinetic:       -612.816577
Potential:     +459.623596
External:        +0.000000
XC:            -123.627572
Entropy (-ST):   -0.544986
Local:          +10.932942
--------------------------
Free energy:   -266.432598
Extrapolated:  -266.160105

Fermi level: -3.07845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35445    0.23512
  0   295     -3.25665    0.21398
  0   296     -3.21172    0.19782
  0   297     -3.10517    0.14160

  1   294     -3.46604    0.24492
  1   295     -3.35189    0.23476
  1   296     -3.30937    0.22741
  1   297     -3.19333    0.18982



Forces in eV/Ang:
  0 Cu   -0.00167    0.00632    0.04720
  1 Cu    0.00562   -0.00519    0.04931
  2 Cu   -0.00218   -0.00379    0.04180
  3 Cu   -0.00093   -0.00444    0.05234
  4 Cu    0.00241    0.00320   -0.01199
  5 Cu   -0.00335    0.02744   -0.03764
  6 Cu    0.00428   -0.00785   -0.02718
  7 Cu    0.01384    0.02437   -0.01877
  8 Cu    0.00997    0.00796    0.01000
  9 Cu    0.00280    0.00265    0.00862
 10 Cu   -0.00168   -0.00045   -0.00154
 11 Cu   -0.00305    0.00433    0.00292
 12 Cu    0.01109    0.01120   -0.00740
 13 Cu   -0.00284    0.00874    0.02164
 14 Cu   -0.00065    0.04306    0.02375
 15 Cu    0.01842    0.01679    0.03878
 16 Cu   -0.00139    0.00537    0.04638
 17 Cu    0.00350    0.00521    0.04404
 18 Cu   -0.00069    0.00545    0.04653
 19 Cu    0.00847   -0.00228    0.03998
 20 Cu   -0.00117    0.00251   -0.01722
 21 Cu   -0.00797    0.03018   -0.03204
 22 Cu   -0.00737    0.02296   -0.01171
 23 Cu    0.00046   -0.00249    0.01694
 24 Cu    0.00141    0.00354   -0.00201
 25 Cu   -0.00197    0.00250    0.00189
 26 Cu    0.00135    0.00359   -0.00213
 27 Cu   -0.00074    0.01143   -0.00530
 28 Cu   -0.00032    0.00905   -0.00605
 29 Cu    0.00307    0.00867    0.00177
 30 Cu    0.00517    0.00057    0.04420
 31 Cu   -0.00323   -0.00536    0.03091
 32 Cu   -0.00839    0.03968    0.07669
 33 Cu   -0.00546    0.00791   -0.03753
 34 Cu   -0.00764    0.00718    0.00890
 35 Cu   -0.00099    0.00115   -0.00013
 36 Cu   -0.00741    0.00924   -0.00489
 37 Cu    0.00500    0.00320   -0.01210
 38 Cu    0.00358    0.00983    0.04181
 39 Cu   -0.01050   -0.00093    0.04094
 40 Cu   -0.00447    0.01379   -0.03226
 41 Cu    0.00693   -0.02157    0.00362
 42 Cu    0.01787    0.02478   -0.04152
 43 Cu    0.00139    0.00164    0.00111
 44 Cu   -0.00225    0.00238   -0.00194
 45 Cu   -0.00019   -0.00435   -0.01219
 46 Cu   -0.00268    0.00654   -0.00016
 47 Cu    0.00352    0.01042   -0.00414
 48 H    -0.01164   -0.00237    0.00014
 49 H    -0.00823   -0.00707   -0.01582
 50 H     0.01296   -0.03388    0.02375
 51 H     0.02112    0.07046    0.09277
 52 H     0.00090   -0.36969   -0.42493
 53 H    -0.02805    0.00620    0.00393
 54 H     0.00001    0.00266    0.00574
 55 H     0.02407   -0.03795    0.01517
 56 H     0.00806    0.12401    0.06536
 57 H    -0.00427   -0.00623    0.00196
 58 H    -0.00349    0.00105   -0.00597
 59 H    -0.00125    0.01342   -0.00572
 60 H    -0.00974   -0.00031   -0.01671
 61 H    -0.01190   -0.01515    0.00632
 62 H    -0.00153   -0.01201    0.00216
 63 H    -0.04017   -0.04246    0.03009
 64 H     0.00197   -0.02449    0.00519
 65 O     0.00436   -0.00690    0.00102
 66 O     0.00121    0.06562    0.05096
 67 O    -0.00850   -0.00848    0.00619
 68 O     0.02237   -0.04209    0.02506
 69 O    -0.01393    0.00915    0.00320
 70 O    -0.00777   -0.01045   -0.00992
 71 O    -0.02969    0.00091    0.01820
 72 O     0.01156   -0.01400   -0.01022

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179493    1.507626   14.209336    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450020    3.721005   14.191668    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736640    1.502487   14.203442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022731    3.720682   14.195273    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322967    4.485948   16.286014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993460    2.290214   16.402117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736756    4.481555   16.337639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467838    2.274216   16.359340    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735138    5.934785   14.213030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178183   14.190564    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303371    5.947477   14.199220    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587471    8.178949   14.191798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593247    6.716909   16.288902    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298183    8.946693   16.295309    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024325    6.714490   16.279522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285713    1.507402   14.220628    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586623    3.718294   14.188840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150250    4.485752   16.262996    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591859    2.252143   16.284650    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165829    5.950782   14.189260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449528    8.178189   14.184743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733802    8.924590   16.272118    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444592    6.708335   16.277006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168450    8.938648   16.275649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295086    1.244324   20.078205    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148215    2.101169   19.070606    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833032    2.138077   20.851783    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917420    4.115585   19.591064    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911423    3.295044   17.522277    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706179    3.571267   20.069951    ( 0.0000,  0.0000,  0.0000)
  54 H      0.868153    4.739408   19.044595    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496346    1.305302   20.766040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242079    3.285114   19.970879    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422735    5.873873   20.833691    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688553    6.573677   20.952921    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813075    8.678749   20.059111    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013693    8.767745   19.038359    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600343    7.859592   20.432965    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973910    8.487559   18.985901    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658267    5.560446   20.265097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532077    7.124825   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483695    2.123910   20.000690    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893793    4.046692   19.365217    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099954    8.687075   19.947102    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854308    2.200870   21.031614    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020367    6.739243   21.061686    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830130    8.696813   20.006303    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182180    4.459864   19.940564    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031355    6.304994   20.816736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:30  -6.93   +inf  -266.160182    2             
iter:   2  03:32:33  -6.72  -4.35  -266.160193    2             
iter:   3  03:33:37  -7.61  -4.42  -266.160141    2             

Converged after 3 iterations.

Dipole moment: (34.670114, 24.993050, -0.921087) |e|*Ang

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

Kinetic:       -612.678657
Potential:     +459.498917
External:        +0.000000
XC:            -123.640234
Entropy (-ST):   -0.544991
Local:          +10.932329
--------------------------
Free energy:   -266.432637
Extrapolated:  -266.160141

Fermi level: -3.07882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35481    0.23512
  0   295     -3.25700    0.21398
  0   296     -3.21208    0.19782
  0   297     -3.10554    0.14160

  1   294     -3.46642    0.24492
  1   295     -3.35226    0.23476
  1   296     -3.30973    0.22741
  1   297     -3.19370    0.18982



Forces in eV/Ang:
  0 Cu   -0.00169    0.00636    0.04692
  1 Cu    0.00563   -0.00538    0.04901
  2 Cu   -0.00222   -0.00383    0.04149
  3 Cu   -0.00096   -0.00466    0.05199
  4 Cu    0.00244    0.00300   -0.01244
  5 Cu   -0.00332    0.02725   -0.03795
  6 Cu    0.00425   -0.00780   -0.02763
  7 Cu    0.01382    0.02416   -0.01913
  8 Cu    0.01006    0.00756    0.00921
  9 Cu    0.00239    0.00267    0.00741
 10 Cu   -0.00174   -0.00103   -0.00266
 11 Cu   -0.00270    0.00443    0.00169
 12 Cu    0.01112    0.01084   -0.00661
 13 Cu   -0.00217    0.00803    0.02304
 14 Cu   -0.00066    0.04398    0.02414
 15 Cu    0.01809    0.01623    0.03979
 16 Cu   -0.00131    0.00538    0.04625
 17 Cu    0.00351    0.00540    0.04387
 18 Cu   -0.00069    0.00541    0.04626
 19 Cu    0.00856   -0.00206    0.03977
 20 Cu   -0.00098    0.00254   -0.01741
 21 Cu   -0.00768    0.03035   -0.03231
 22 Cu   -0.00742    0.02327   -0.01179
 23 Cu    0.00049   -0.00202    0.01610
 24 Cu    0.00147    0.00351   -0.00296
 25 Cu   -0.00166    0.00284    0.00073
 26 Cu    0.00129    0.00327   -0.00313
 27 Cu   -0.00062    0.01138   -0.00513
 28 Cu   -0.00063    0.00958   -0.00505
 29 Cu    0.00261    0.00868    0.00209
 30 Cu    0.00522    0.00055    0.04392
 31 Cu   -0.00321   -0.00557    0.03047
 32 Cu   -0.00840    0.03936    0.07629
 33 Cu   -0.00547    0.00791   -0.03794
 34 Cu   -0.00767    0.00674    0.00804
 35 Cu   -0.00092    0.00147   -0.00116
 36 Cu   -0.00737    0.00925   -0.00412
 37 Cu    0.00477    0.00307   -0.01011
 38 Cu    0.00350    0.00981    0.04153
 39 Cu   -0.01061   -0.00069    0.04060
 40 Cu   -0.00472    0.01385   -0.03252
 41 Cu    0.00697   -0.02135    0.00336
 42 Cu    0.01764    0.02495   -0.04185
 43 Cu    0.00104    0.00194    0.00001
 44 Cu   -0.00225    0.00247   -0.00275
 45 Cu   -0.00009   -0.00433   -0.01116
 46 Cu   -0.00231    0.00647    0.00043
 47 Cu    0.00377    0.01072   -0.00341
 48 H    -0.01174   -0.00254    0.00038
 49 H    -0.00712   -0.00702   -0.01316
 50 H     0.01331   -0.03407    0.02366
 51 H     0.02090    0.07065    0.09361
 52 H     0.00098   -0.36980   -0.42446
 53 H    -0.02827    0.00553    0.00423
 54 H     0.00063    0.00252    0.00624
 55 H     0.02429   -0.03768    0.01520
 56 H     0.00819    0.12349    0.06629
 57 H    -0.00505   -0.00484    0.00257
 58 H    -0.00398    0.00083   -0.00582
 59 H    -0.00146    0.01355   -0.00553
 60 H    -0.01010   -0.00038   -0.01539
 61 H    -0.01179   -0.01504    0.00648
 62 H    -0.00141   -0.01183    0.00326
 63 H    -0.04007   -0.04163    0.03117
 64 H     0.00172   -0.02441    0.00533
 65 O     0.00364   -0.00635    0.00002
 66 O     0.00204    0.06971    0.05724
 67 O    -0.00816   -0.00897    0.00611
 68 O     0.02244   -0.04188    0.02493
 69 O    -0.01167    0.00707    0.00344
 70 O    -0.00784   -0.00953   -0.00979
 71 O    -0.02767    0.00241    0.01708
 72 O     0.00948   -0.01600   -0.00887

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179499    1.507638   14.209349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450029    3.721012   14.191700    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736636    1.502486   14.203459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022717    3.720688   14.195301    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322959    4.485955   16.286038    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993447    2.290224   16.402186    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736753    4.481553   16.337757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467833    2.274219   16.359387    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735137    5.934774   14.213077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178180   14.190568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303364    5.947477   14.199230    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587470    8.178958   14.191797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593241    6.716916   16.288898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298176    8.946708   16.295313    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024317    6.714490   16.279550    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285698    1.507414   14.220645    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586619    3.718301   14.188851    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150244    4.485759   16.263016    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591849    2.252145   16.284640    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165835    5.950782   14.189269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449523    8.178184   14.184748    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733798    8.924585   16.272112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444592    6.708331   16.277033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168446    8.938660   16.275649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295003    1.244333   20.078221    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148263    2.101177   19.070499    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833031    2.138026   20.851751    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917425    4.115709   19.591240    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911492    3.295025   17.522393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706149    3.571272   20.069934    ( 0.0000,  0.0000,  0.0000)
  54 H      0.868268    4.739406   19.044593    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496383    1.305219   20.766012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242152    3.285312   19.971091    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422728    5.873824   20.833693    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688558    6.573656   20.952902    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813078    8.678816   20.059080    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013661    8.767733   19.038281    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600334    7.859581   20.432956    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973917    8.487557   18.985897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658171    5.560416   20.265163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532080    7.124815   20.539754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483661    2.123905   20.000683    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893760    4.046655   19.365208    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099930    8.687069   19.947121    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854326    2.200797   21.031617    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020400    6.739222   21.061707    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830114    8.696815   20.006261    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182237    4.459816   19.940584    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031339    6.304998   20.816744    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:22  -6.61   +inf  -266.160222    2             
iter:   2  03:38:25  -7.73  -4.78  -266.160199    2             
iter:   3  03:39:28  -8.00  -4.88  -266.160195    2             

Converged after 3 iterations.

Dipole moment: (34.673063, 24.992906, -0.920795) |e|*Ang

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

Kinetic:       -612.979301
Potential:     +459.768396
External:        +0.000000
XC:            -123.608655
Entropy (-ST):   -0.544985
Local:          +10.931857
--------------------------
Free energy:   -266.432688
Extrapolated:  -266.160195

Fermi level: -3.07842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35442    0.23512
  0   295     -3.25664    0.21399
  0   296     -3.21170    0.19782
  0   297     -3.10514    0.14160

  1   294     -3.46598    0.24492
  1   295     -3.35186    0.23476
  1   296     -3.30933    0.22741
  1   297     -3.19332    0.18983



Forces in eV/Ang:
  0 Cu   -0.00156    0.00614    0.04805
  1 Cu    0.00554   -0.00460    0.04999
  2 Cu   -0.00207   -0.00381    0.04289
  3 Cu   -0.00071   -0.00382    0.05319
  4 Cu    0.00235    0.00338   -0.01206
  5 Cu   -0.00354    0.02757   -0.03730
  6 Cu    0.00426   -0.00793   -0.02712
  7 Cu    0.01387    0.02459   -0.01862
  8 Cu    0.00942    0.00799    0.00972
  9 Cu    0.00274    0.00246    0.00872
 10 Cu   -0.00180   -0.00012   -0.00184
 11 Cu   -0.00298    0.00415    0.00338
 12 Cu    0.01067    0.01103   -0.00748
 13 Cu   -0.00222    0.00935    0.02053
 14 Cu   -0.00041    0.04374    0.02296
 15 Cu    0.01799    0.01724    0.03757
 16 Cu   -0.00172    0.00545    0.04672
 17 Cu    0.00336    0.00471    0.04449
 18 Cu   -0.00054    0.00561    0.04705
 19 Cu    0.00825   -0.00295    0.04045
 20 Cu   -0.00136    0.00261   -0.01740
 21 Cu   -0.00840    0.02994   -0.03235
 22 Cu   -0.00730    0.02261   -0.01207
 23 Cu    0.00034   -0.00255    0.01681
 24 Cu    0.00128    0.00351   -0.00206
 25 Cu   -0.00216    0.00225    0.00221
 26 Cu    0.00161    0.00420   -0.00198
 27 Cu   -0.00078    0.01096   -0.00555
 28 Cu   -0.00005    0.00886   -0.00691
 29 Cu    0.00287    0.00779    0.00169
 30 Cu    0.00495    0.00051    0.04508
 31 Cu   -0.00336   -0.00479    0.03193
 32 Cu   -0.00824    0.04008    0.07719
 33 Cu   -0.00540    0.00779   -0.03738
 34 Cu   -0.00694    0.00739    0.00866
 35 Cu   -0.00094    0.00050    0.00004
 36 Cu   -0.00727    0.00907   -0.00523
 37 Cu    0.00494    0.00383   -0.01290
 38 Cu    0.00377    0.00994    0.04232
 39 Cu   -0.01016   -0.00151    0.04163
 40 Cu   -0.00413    0.01394   -0.03220
 41 Cu    0.00677   -0.02183    0.00358
 42 Cu    0.01823    0.02459   -0.04168
 43 Cu    0.00171    0.00158    0.00129
 44 Cu   -0.00237    0.00239   -0.00202
 45 Cu   -0.00027   -0.00457   -0.01289
 46 Cu   -0.00241    0.00593   -0.00049
 47 Cu    0.00336    0.01025   -0.00517
 48 H    -0.01068   -0.00421    0.00036
 49 H    -0.00645   -0.00694   -0.01184
 50 H     0.01398   -0.03414    0.02342
 51 H     0.02211    0.07022    0.09285
 52 H     0.00096   -0.36930   -0.42458
 53 H    -0.02808    0.00544    0.00408
 54 H     0.00107    0.00232    0.00658
 55 H     0.02416   -0.03746    0.01490
 56 H     0.00761    0.12338    0.06512
 57 H    -0.00561   -0.00397    0.00263
 58 H    -0.00529    0.00064   -0.00615
 59 H    -0.00239    0.01345   -0.00568
 60 H    -0.01030   -0.00053   -0.01473
 61 H    -0.01199   -0.01522    0.00637
 62 H    -0.00142   -0.01185    0.00337
 63 H    -0.03996   -0.04143    0.03081
 64 H     0.00106   -0.02329    0.00467
 65 O     0.00267   -0.00696   -0.00382
 66 O     0.00353    0.07044    0.05484
 67 O    -0.00892   -0.00923    0.00422
 68 O     0.02271   -0.04309    0.02544
 69 O    -0.01142    0.00592    0.00212
 70 O    -0.00737   -0.00989   -0.01216
 71 O    -0.02930    0.00286    0.01625
 72 O     0.00949   -0.01605   -0.01029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179507    1.507652   14.209366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450040    3.721020   14.191740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736631    1.502487   14.203479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022700    3.720695   14.195335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322949    4.485962   16.286068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993432    2.290237   16.402268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736748    4.481550   16.337898    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467826    2.274224   16.359443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735136    5.934760   14.213136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021468    8.178177   14.190575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303354    5.947477   14.199243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587470    8.178969   14.191796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593233    6.716924   16.288892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298167    8.946726   16.295317    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024308    6.714489   16.279584    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285679    1.507429   14.220666    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586614    3.718309   14.188865    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150236    4.485767   16.263040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591837    2.252147   16.284627    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165842    5.950781   14.189281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449518    8.178179   14.184754    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733793    8.924578   16.272102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444592    6.708325   16.277066    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168440    8.938673   16.275648    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294903    1.244342   20.078240    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148323    2.101186   19.070373    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833031    2.137965   20.851712    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917432    4.115858   19.591451    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911576    3.295002   17.522532    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706114    3.571277   20.069913    ( 0.0000,  0.0000,  0.0000)
  54 H      0.868407    4.739404   19.044591    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496427    1.305120   20.765979    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242240    3.285549   19.971345    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422717    5.873767   20.833695    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688562    6.573630   20.952880    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813081    8.678896   20.059043    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013621    8.767718   19.038189    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600323    7.859568   20.432945    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973926    8.487555   18.985894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658056    5.560382   20.265242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532083    7.124803   20.539753    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483618    2.123898   20.000672    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893722    4.046613   19.365197    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099900    8.687061   19.947142    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854349    2.200708   21.031622    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020440    6.739196   21.061732    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830096    8.696817   20.006207    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182304    4.459759   19.940607    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031318    6.305002   20.816754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:44:29  -5.70   +inf  -266.160710    2             
iter:   2  03:45:32  -5.97  -3.97  -266.160553    2             
iter:   3  03:46:36  -6.70  -4.05  -266.160281    2             
iter:   4  03:47:39  -6.49  -4.71  -266.160239    2             
iter:   5  03:48:42  -7.66  -5.00  -266.160239    2             

Converged after 5 iterations.

Dipole moment: (34.676045, 24.992001, -0.921204) |e|*Ang

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

Kinetic:       -612.739175
Potential:     +459.551042
External:        +0.000000
XC:            -123.631836
Entropy (-ST):   -0.544998
Local:          +10.932230
--------------------------
Free energy:   -266.432738
Extrapolated:  -266.160239

Fermi level: -3.07873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35472    0.23512
  0   295     -3.25693    0.21398
  0   296     -3.21199    0.19782
  0   297     -3.10544    0.14159

  1   294     -3.46632    0.24492
  1   295     -3.35217    0.23476
  1   296     -3.30964    0.22741
  1   297     -3.19364    0.18983



Forces in eV/Ang:
  0 Cu   -0.00162    0.00619    0.04795
  1 Cu    0.00558   -0.00516    0.04985
  2 Cu   -0.00216   -0.00392    0.04263
  3 Cu   -0.00082   -0.00444    0.05297
  4 Cu    0.00237    0.00295   -0.01216
  5 Cu   -0.00348    0.02711   -0.03740
  6 Cu    0.00429   -0.00802   -0.02728
  7 Cu    0.01385    0.02406   -0.01871
  8 Cu    0.00962    0.00736    0.00905
  9 Cu    0.00235    0.00259    0.00778
 10 Cu   -0.00177   -0.00106   -0.00256
 11 Cu   -0.00261    0.00431    0.00231
 12 Cu    0.01107    0.01076   -0.00556
 13 Cu   -0.00167    0.00830    0.02324
 14 Cu   -0.00054    0.04415    0.02435
 15 Cu    0.01771    0.01636    0.03999
 16 Cu   -0.00152    0.00550    0.04676
 17 Cu    0.00342    0.00525    0.04463
 18 Cu   -0.00058    0.00558    0.04688
 19 Cu    0.00845   -0.00233    0.04050
 20 Cu   -0.00110    0.00276   -0.01724
 21 Cu   -0.00797    0.03044   -0.03222
 22 Cu   -0.00738    0.02323   -0.01183
 23 Cu    0.00041   -0.00179    0.01612
 24 Cu    0.00132    0.00350   -0.00278
 25 Cu   -0.00182    0.00289    0.00113
 26 Cu    0.00147    0.00377   -0.00297
 27 Cu   -0.00062    0.01130   -0.00406
 28 Cu   -0.00040    0.00944   -0.00447
 29 Cu    0.00255    0.00850    0.00313
 30 Cu    0.00510    0.00043    0.04494
 31 Cu   -0.00330   -0.00537    0.03155
 32 Cu   -0.00829    0.03943    0.07693
 33 Cu   -0.00545    0.00767   -0.03749
 34 Cu   -0.00717    0.00667    0.00806
 35 Cu   -0.00095    0.00098   -0.00083
 36 Cu   -0.00747    0.00914   -0.00312
 37 Cu    0.00471    0.00332   -0.00941
 38 Cu    0.00361    0.00996    0.04222
 39 Cu   -0.01040   -0.00089    0.04151
 40 Cu   -0.00450    0.01413   -0.03215
 41 Cu    0.00687   -0.02137    0.00374
 42 Cu    0.01788    0.02505   -0.04158
 43 Cu    0.00127    0.00212    0.00033
 44 Cu   -0.00228    0.00244   -0.00274
 45 Cu   -0.00011   -0.00457   -0.01059
 46 Cu   -0.00224    0.00641    0.00123
 47 Cu    0.00356    0.01054   -0.00286
 48 H    -0.01032   -0.00437    0.00050
 49 H    -0.00526   -0.00683   -0.00772
 50 H     0.01461   -0.03400    0.02342
 51 H     0.02186    0.06943    0.09268
 52 H     0.00092   -0.36948   -0.42451
 53 H    -0.02824    0.00457    0.00442
 54 H     0.00111    0.00218    0.00726
 55 H     0.02405   -0.03655    0.01497
 56 H     0.00739    0.12131    0.06510
 57 H    -0.00660   -0.00189    0.00332
 58 H    -0.00603    0.00046   -0.00597
 59 H    -0.00282    0.01323   -0.00532
 60 H    -0.01048   -0.00055   -0.01275
 61 H    -0.01190   -0.01511    0.00657
 62 H    -0.00134   -0.01158    0.00465
 63 H    -0.03897   -0.03993    0.03169
 64 H     0.00087   -0.02316    0.00478
 65 O     0.00042   -0.00408   -0.00689
 66 O     0.00179    0.07062    0.05631
 67 O    -0.00808   -0.00910    0.00387
 68 O     0.02091   -0.04215    0.02548
 69 O    -0.00744    0.00408    0.00210
 70 O    -0.00557   -0.00967   -0.01311
 71 O    -0.02899    0.00414    0.01603
 72 O     0.00960   -0.01896   -0.01025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   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     1.179516    1.507668   14.209385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450052    3.721030   14.191787    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736624    1.502486   14.203503    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022681    3.720703   14.195375    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322938    4.485971   16.286104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993414    2.290251   16.402365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736743    4.481547   16.338064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467817    2.274230   16.359510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735134    5.934745   14.213203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021467    8.178172   14.190582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303343    5.947478   14.199259    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587469    8.178982   14.191795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593224    6.716934   16.288887    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298156    8.946746   16.295324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024297    6.714488   16.279625    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285658    1.507446   14.220691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586608    3.718318   14.188882    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150227    4.485776   16.263071    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591822    2.252150   16.284615    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165851    5.950781   14.189295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449511    8.178173   14.184761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733788    8.924570   16.272093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444591    6.708319   16.277105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168434    8.938689   16.275649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294788    1.244350   20.078263    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148397    2.101196   19.070233    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833032    2.137892   20.851667    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917441    4.116030   19.591697    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911673    3.294976   17.522696    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706071    3.571281   20.069890    ( 0.0000,  0.0000,  0.0000)
  54 H      0.868572    4.739400   19.044591    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496479    1.305004   20.765940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242341    3.285824   19.971641    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422703    5.873703   20.833699    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688563    6.573599   20.952853    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813082    8.678990   20.059000    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013574    8.767700   19.038084    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600310    7.859553   20.432932    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973936    8.487553   18.985892    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657923    5.560344   20.265337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532085    7.124791   20.539751    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483566    2.123893   20.000653    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893679    4.046567   19.365187    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099866    8.687051   19.947165    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854374    2.200605   21.031628    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020483    6.739162   21.061760    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830076    8.696820   20.006142    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182383    4.459694   19.940634    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031293    6.305002   20.816765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:35  -6.29   +inf  -266.160509    2             
iter:   2  03:51:38  -6.18  -4.09  -266.160481    2             
iter:   3  03:52:41  -7.03  -4.14  -266.160312    2             
iter:   4  03:53:45  -7.21  -5.00  -266.160298    2             
iter:   5  03:54:48  -8.48  -5.35  -266.160299    2             

Converged after 5 iterations.

Dipole moment: (34.679571, 24.991350, -0.920981) |e|*Ang

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

Kinetic:       -612.804400
Potential:     +459.608156
External:        +0.000000
XC:            -123.623626
Entropy (-ST):   -0.544999
Local:          +10.932071
--------------------------
Free energy:   -266.432798
Extrapolated:  -266.160299

Fermi level: -3.07853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35449    0.23511
  0   295     -3.25673    0.21399
  0   296     -3.21184    0.19784
  0   297     -3.10524    0.14159

  1   294     -3.46613    0.24492
  1   295     -3.35195    0.23475
  1   296     -3.30944    0.22741
  1   297     -3.19345    0.18984



Forces in eV/Ang:
  0 Cu   -0.00162    0.00620    0.04793
  1 Cu    0.00560   -0.00508    0.04992
  2 Cu   -0.00216   -0.00386    0.04261
  3 Cu   -0.00084   -0.00434    0.05302
  4 Cu    0.00238    0.00316   -0.01180
  5 Cu   -0.00344    0.02731   -0.03732
  6 Cu    0.00421   -0.00792   -0.02699
  7 Cu    0.01385    0.02428   -0.01858
  8 Cu    0.00964    0.00763    0.00941
  9 Cu    0.00252    0.00246    0.00815
 10 Cu   -0.00173   -0.00054   -0.00211
 11 Cu   -0.00277    0.00418    0.00269
 12 Cu    0.01099    0.01095   -0.00701
 13 Cu   -0.00216    0.00852    0.02148
 14 Cu   -0.00055    0.04373    0.02282
 15 Cu    0.01798    0.01654    0.03846
 16 Cu   -0.00152    0.00546    0.04686
 17 Cu    0.00342    0.00515    0.04458
 18 Cu   -0.00059    0.00557    0.04706
 19 Cu    0.00842   -0.00241    0.04053
 20 Cu   -0.00121    0.00263   -0.01724
 21 Cu   -0.00815    0.03025   -0.03191
 22 Cu   -0.00737    0.02304   -0.01169
 23 Cu    0.00042   -0.00212    0.01612
 24 Cu    0.00136    0.00350   -0.00236
 25 Cu   -0.00182    0.00267    0.00160
 26 Cu    0.00141    0.00375   -0.00234
 27 Cu   -0.00067    0.01135   -0.00502
 28 Cu   -0.00024    0.00892   -0.00584
 29 Cu    0.00299    0.00850    0.00193
 30 Cu    0.00509    0.00048    0.04492
 31 Cu   -0.00330   -0.00528    0.03162
 32 Cu   -0.00834    0.03972    0.07703
 33 Cu   -0.00539    0.00783   -0.03724
 34 Cu   -0.00721    0.00690    0.00826
 35 Cu   -0.00095    0.00097   -0.00052
 36 Cu   -0.00736    0.00914   -0.00461
 37 Cu    0.00497    0.00344   -0.01113
 38 Cu    0.00362    0.00992    0.04232
 39 Cu   -0.01037   -0.00101    0.04156
 40 Cu   -0.00441    0.01396   -0.03217
 41 Cu    0.00687   -0.02166    0.00385
 42 Cu    0.01805    0.02485   -0.04130
 43 Cu    0.00124    0.00190    0.00075
 44 Cu   -0.00227    0.00244   -0.00229
 45 Cu   -0.00021   -0.00436   -0.01174
 46 Cu   -0.00261    0.00647   -0.00001
 47 Cu    0.00350    0.01025   -0.00403
 48 H    -0.00943   -0.00566    0.00057
 49 H    -0.00441   -0.00679   -0.00544
 50 H     0.01530   -0.03403    0.02327
 51 H     0.02262    0.06886    0.09224
 52 H     0.00087   -0.36936   -0.42460
 53 H    -0.02808    0.00416    0.00448
 54 H     0.00155    0.00202    0.00774
 55 H     0.02393   -0.03603    0.01477
 56 H     0.00685    0.12040    0.06434
 57 H    -0.00732   -0.00057    0.00366
 58 H    -0.00724    0.00023   -0.00607
 59 H    -0.00360    0.01310   -0.00527
 60 H    -0.01069   -0.00062   -0.01169
 61 H    -0.01199   -0.01517    0.00658
 62 H    -0.00133   -0.01150    0.00512
 63 H    -0.03865   -0.03936    0.03177
 64 H     0.00029   -0.02235    0.00443
 65 O    -0.00079   -0.00392   -0.01012
 66 O     0.00266    0.07281    0.05836
 67 O    -0.00842   -0.00928    0.00263
 68 O     0.02093   -0.04287    0.02592
 69 O    -0.00600    0.00239    0.00132
 70 O    -0.00498   -0.00962   -0.01468
 71 O    -0.02945    0.00502    0.01524
 72 O     0.00901   -0.01992   -0.01057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179527    1.507689   14.209409    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450068    3.721041   14.191847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736616    1.502487   14.203534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022656    3.720714   14.195426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322924    4.485983   16.286150    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993392    2.290269   16.402488    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736736    4.481544   16.338275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467806    2.274236   16.359594    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735132    5.934725   14.213289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021467    8.178167   14.190591    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303329    5.947478   14.199279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587468    8.178999   14.191794    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593213    6.716947   16.288880    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298143    8.946772   16.295332    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024284    6.714487   16.279676    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285631    1.507467   14.220722    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586600    3.718329   14.188903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150215    4.485787   16.263109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591804    2.252154   16.284598    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165862    5.950781   14.189313    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449502    8.178165   14.184771    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733781    8.924560   16.272082    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444590    6.708312   16.277155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168426    8.938708   16.275649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294644    1.244357   20.078292    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148494    2.101210   19.070065    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833036    2.137800   20.851609    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917455    4.116248   19.592010    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911798    3.294944   17.522906    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706018    3.571285   20.069861    ( 0.0000,  0.0000,  0.0000)
  54 H      0.868783    4.739394   19.044592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496544    1.304860   20.765890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242469    3.286170   19.972016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422682    5.873628   20.833705    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688562    6.573559   20.952819    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813081    8.679110   20.058945    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013514    8.767677   19.037956    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600293    7.859534   20.432916    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973949    8.487552   18.985892    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657755    5.560299   20.265458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532086    7.124779   20.539748    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483495    2.123889   20.000618    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893625    4.046512   19.365177    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099823    8.687038   19.947191    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854405    2.200473   21.031637    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020531    6.739114   21.061794    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830053    8.696825   20.006053    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182484    4.459614   19.940667    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031260    6.304998   20.816779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:43  -6.34   +inf  -266.160500    2             
iter:   2  03:58:46  -6.37  -4.16  -266.160491    2             
iter:   3  03:59:49  -7.20  -4.24  -266.160380    2             
iter:   4  04:00:52  -7.52  -4.98  -266.160374    2             

Converged after 4 iterations.

Dipole moment: (34.683346, 24.990470, -0.920994) |e|*Ang

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

Kinetic:       -612.780581
Potential:     +459.585475
External:        +0.000000
XC:            -123.624092
Entropy (-ST):   -0.544996
Local:          +10.931322
--------------------------
Free energy:   -266.432872
Extrapolated:  -266.160374

Fermi level: -3.07876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35468    0.23511
  0   295     -3.25694    0.21398
  0   296     -3.21209    0.19785
  0   297     -3.10545    0.14159

  1   294     -3.46637    0.24492
  1   295     -3.35215    0.23475
  1   296     -3.30966    0.22740
  1   297     -3.19366    0.18983



Forces in eV/Ang:
  0 Cu   -0.00168    0.00632    0.04729
  1 Cu    0.00559   -0.00522    0.04937
  2 Cu   -0.00217   -0.00384    0.04188
  3 Cu   -0.00090   -0.00450    0.05239
  4 Cu    0.00238    0.00308   -0.01181
  5 Cu   -0.00335    0.02731   -0.03750
  6 Cu    0.00418   -0.00775   -0.02703
  7 Cu    0.01379    0.02426   -0.01868
  8 Cu    0.00982    0.00756    0.00868
  9 Cu    0.00222    0.00245    0.00717
 10 Cu   -0.00168   -0.00069   -0.00281
 11 Cu   -0.00249    0.00420    0.00167
 12 Cu    0.01103    0.01079   -0.00731
 13 Cu   -0.00197    0.00805    0.02152
 14 Cu   -0.00059    0.04414    0.02216
 15 Cu    0.01801    0.01614    0.03851
 16 Cu   -0.00137    0.00537    0.04652
 17 Cu    0.00352    0.00524    0.04419
 18 Cu   -0.00069    0.00543    0.04656
 19 Cu    0.00847   -0.00223    0.04007
 20 Cu   -0.00106    0.00251   -0.01718
 21 Cu   -0.00792    0.03027   -0.03172
 22 Cu   -0.00738    0.02317   -0.01151
 23 Cu    0.00046   -0.00193    0.01514
 24 Cu    0.00141    0.00351   -0.00304
 25 Cu   -0.00146    0.00277    0.00066
 26 Cu    0.00129    0.00333   -0.00320
 27 Cu   -0.00056    0.01129   -0.00549
 28 Cu   -0.00052    0.00902   -0.00587
 29 Cu    0.00291    0.00859    0.00148
 30 Cu    0.00517    0.00056    0.04430
 31 Cu   -0.00324   -0.00539    0.03092
 32 Cu   -0.00839    0.03965    0.07680
 33 Cu   -0.00537    0.00802   -0.03729
 34 Cu   -0.00736    0.00671    0.00748
 35 Cu   -0.00091    0.00138   -0.00143
 36 Cu   -0.00729    0.00911   -0.00499
 37 Cu    0.00504    0.00343   -0.01080
 38 Cu    0.00356    0.00984    0.04187
 39 Cu   -0.01052   -0.00087    0.04100
 40 Cu   -0.00462    0.01381   -0.03226
 41 Cu    0.00692   -0.02163    0.00395
 42 Cu    0.01784    0.02484   -0.04118
 43 Cu    0.00083    0.00192   -0.00014
 44 Cu   -0.00217    0.00248   -0.00301
 45 Cu   -0.00015   -0.00408   -0.01160
 46 Cu   -0.00256    0.00648   -0.00035
 47 Cu    0.00376    0.01032   -0.00414
 48 H    -0.00921   -0.00634    0.00085
 49 H    -0.00308   -0.00671   -0.00277
 50 H     0.01589   -0.03432    0.02308
 51 H     0.02300    0.06876    0.09280
 52 H     0.00092   -0.36936   -0.42406
 53 H    -0.02810    0.00342    0.00472
 54 H     0.00255    0.00174    0.00822
 55 H     0.02410   -0.03555    0.01461
 56 H     0.00668    0.11958    0.06475
 57 H    -0.00832    0.00095    0.00433
 58 H    -0.00823   -0.00002   -0.00600
 59 H    -0.00400    0.01326   -0.00518
 60 H    -0.01114   -0.00073   -0.01045
 61 H    -0.01203   -0.01506    0.00675
 62 H    -0.00125   -0.01134    0.00609
 63 H    -0.03857   -0.03849    0.03268
 64 H    -0.00006   -0.02195    0.00438
 65 O    -0.00058   -0.00382   -0.01079
 66 O     0.00502    0.07816    0.06504
 67 O    -0.00836   -0.00960    0.00238
 68 O     0.02119   -0.04267    0.02615
 69 O    -0.00478    0.00065    0.00123
 70 O    -0.00531   -0.00886   -0.01477
 71 O    -0.02776    0.00617    0.01369
 72 O     0.00714   -0.02122   -0.00928

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179540    1.507715   14.209438    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450088    3.721056   14.191921    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736606    1.502487   14.203571    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022626    3.720727   14.195489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322906    4.485997   16.286206    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993365    2.290290   16.402643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736727    4.481540   16.338538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467791    2.274243   16.359699    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735130    5.934701   14.213395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021466    8.178159   14.190602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303312    5.947479   14.199303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587466    8.179019   14.191793    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593199    6.716963   16.288872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298126    8.946804   16.295342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024267    6.714486   16.279740    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285598    1.507493   14.220760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586591    3.718344   14.188928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150201    4.485801   16.263156    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591782    2.252160   16.284578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165875    5.950782   14.189334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449491    8.178155   14.184782    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733772    8.924548   16.272068    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444589    6.708302   16.277218    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168416    8.938732   16.275650    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294465    1.244362   20.078330    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148622    2.101227   19.069867    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833045    2.137683   20.851537    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917473    4.116520   19.592402    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911955    3.294906   17.523173    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705951    3.571287   20.069825    ( 0.0000,  0.0000,  0.0000)
  54 H      0.869052    4.739386   19.044595    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496626    1.304680   20.765827    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242629    3.286601   19.972486    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422651    5.873541   20.833715    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688554    6.573507   20.952776    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813077    8.679259   20.058877    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013435    8.767648   19.037801    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600272    7.859511   20.432897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973966    8.487550   18.985897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657546    5.560246   20.265613    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532084    7.124765   20.539744    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483402    2.123886   20.000565    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893562    4.046456   19.365179    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099768    8.687020   19.947220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854444    2.200307   21.031650    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020584    6.739046   21.061835    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830028    8.696831   20.005938    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182612    4.459518   19.940704    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031214    6.304986   20.816798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:38  -6.36   +inf  -266.160566    2             
iter:   2  04:05:41  -6.45  -4.19  -266.160497    2             
iter:   3  04:06:44  -7.29  -4.30  -266.160451    2             
iter:   4  04:07:47  -7.92  -5.00  -266.160455    2             

Converged after 4 iterations.

Dipole moment: (34.687818, 24.989469, -0.920898) |e|*Ang

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

Kinetic:       -612.820835
Potential:     +459.619885
External:        +0.000000
XC:            -123.617872
Entropy (-ST):   -0.545009
Local:          +10.930872
--------------------------
Free energy:   -266.432960
Extrapolated:  -266.160455

Fermi level: -3.07859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35453    0.23511
  0   295     -3.25679    0.21399
  0   296     -3.21194    0.19785
  0   297     -3.10529    0.14159

  1   294     -3.46620    0.24492
  1   295     -3.35198    0.23475
  1   296     -3.30949    0.22741
  1   297     -3.19351    0.18984



Forces in eV/Ang:
  0 Cu   -0.00164    0.00627    0.04755
  1 Cu    0.00564   -0.00515    0.04964
  2 Cu   -0.00220   -0.00381    0.04218
  3 Cu   -0.00091   -0.00439    0.05268
  4 Cu    0.00237    0.00322   -0.01149
  5 Cu   -0.00342    0.02738   -0.03733
  6 Cu    0.00415   -0.00776   -0.02678
  7 Cu    0.01384    0.02434   -0.01853
  8 Cu    0.00958    0.00758    0.00903
  9 Cu    0.00230    0.00230    0.00764
 10 Cu   -0.00166   -0.00035   -0.00233
 11 Cu   -0.00253    0.00404    0.00228
 12 Cu    0.01099    0.01085   -0.00803
 13 Cu   -0.00190    0.00815    0.02011
 14 Cu   -0.00055    0.04408    0.02065
 15 Cu    0.01793    0.01622    0.03728
 16 Cu   -0.00141    0.00540    0.04671
 17 Cu    0.00347    0.00520    0.04433
 18 Cu   -0.00064    0.00549    0.04688
 19 Cu    0.00847   -0.00234    0.04030
 20 Cu   -0.00116    0.00252   -0.01725
 21 Cu   -0.00815    0.03016   -0.03150
 22 Cu   -0.00737    0.02305   -0.01153
 23 Cu    0.00046   -0.00203    0.01515
 24 Cu    0.00140    0.00348   -0.00248
 25 Cu   -0.00150    0.00268    0.00125
 26 Cu    0.00131    0.00350   -0.00241
 27 Cu   -0.00057    0.01134   -0.00580
 28 Cu   -0.00025    0.00858   -0.00665
 29 Cu    0.00322    0.00858    0.00086
 30 Cu    0.00517    0.00055    0.04455
 31 Cu   -0.00327   -0.00532    0.03127
 32 Cu   -0.00840    0.03986    0.07701
 33 Cu   -0.00534    0.00804   -0.03703
 34 Cu   -0.00711    0.00677    0.00775
 35 Cu   -0.00091    0.00115   -0.00101
 36 Cu   -0.00727    0.00906   -0.00577
 37 Cu    0.00518    0.00354   -0.01168
 38 Cu    0.00356    0.00986    0.04209
 39 Cu   -0.01047   -0.00094    0.04131
 40 Cu   -0.00450    0.01382   -0.03225
 41 Cu    0.00690   -0.02185    0.00411
 42 Cu    0.01806    0.02474   -0.04093
 43 Cu    0.00086    0.00188    0.00040
 44 Cu   -0.00218    0.00244   -0.00246
 45 Cu   -0.00021   -0.00403   -0.01226
 46 Cu   -0.00282    0.00657   -0.00107
 47 Cu    0.00359    0.00999   -0.00478
 48 H    -0.00852   -0.00759    0.00080
 49 H    -0.00220   -0.00660   -0.00105
 50 H     0.01670   -0.03447    0.02275
 51 H     0.02393    0.06820    0.09256
 52 H     0.00092   -0.36910   -0.42390
 53 H    -0.02785    0.00309    0.00471
 54 H     0.00332    0.00162    0.00847
 55 H     0.02399   -0.03497    0.01422
 56 H     0.00606    0.11847    0.06406
 57 H    -0.00897    0.00199    0.00464
 58 H    -0.00936   -0.00044   -0.00614
 59 H    -0.00477    0.01319   -0.00523
 60 H    -0.01138   -0.00083   -0.00977
 61 H    -0.01209   -0.01523    0.00674
 62 H    -0.00128   -0.01134    0.00642
 63 H    -0.03847   -0.03806    0.03272
 64 H    -0.00062   -0.02132    0.00395
 65 O    -0.00180   -0.00347   -0.01446
 66 O     0.00656    0.08163    0.06834
 67 O    -0.00863   -0.00992    0.00088
 68 O     0.02113   -0.04345    0.02657
 69 O    -0.00275   -0.00165    0.00015
 70 O    -0.00485   -0.00876   -0.01642
 71 O    -0.02804    0.00755    0.01242
 72 O     0.00598   -0.02250   -0.00963

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179558    1.507747   14.209474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450113    3.721074   14.192012    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736593    1.502488   14.203618    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022588    3.720743   14.195567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322883    4.486014   16.286275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993331    2.290316   16.402832    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736716    4.481535   16.338862    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467773    2.274251   16.359827    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735126    5.934670   14.213526    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021465    8.178151   14.190616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303291    5.947480   14.199333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587463    8.179044   14.191791    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593181    6.716983   16.288860    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298105    8.946843   16.295353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024247    6.714485   16.279818    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285556    1.507526   14.220807    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586579    3.718363   14.188959    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150183    4.485819   16.263212    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591754    2.252166   16.284552    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165891    5.950782   14.189361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449477    8.178142   14.184796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733761    8.924534   16.272049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444587    6.708291   16.277293    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168403    8.938762   16.275650    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294245    1.244361   20.078379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148788    2.101249   19.069635    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833060    2.137537   20.851447    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917499    4.116856   19.592889    ( 0.0000,  0.0000,  0.0000)
  52 H      3.912152    3.294862   17.523509    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705869    3.571287   20.069781    ( 0.0000,  0.0000,  0.0000)
  54 H      0.869393    4.739375   19.044602    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496728    1.304460   20.765748    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242824    3.287129   19.973067    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422607    5.873441   20.833730    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688539    6.573441   20.952722    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813068    8.679446   20.058792    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013336    8.767611   19.037615    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600246    7.859481   20.432873    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973987    8.487548   18.985906    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657287    5.560185   20.265808    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532079    7.124753   20.539736    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483280    2.123887   20.000481    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893491    4.046405   19.365200    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099700    8.686997   19.947251    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854491    2.200099   21.031669    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020639    6.738949   21.061882    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829998    8.696841   20.005786    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182775    4.459404   19.940744    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031149    6.304962   20.816822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:45  -6.46   +inf  -266.160584    3             
iter:   2  04:12:48  -7.37  -4.49  -266.160566    2             
iter:   3  04:13:51  -7.74  -4.66  -266.160567    2             

Converged after 3 iterations.

Dipole moment: (34.692321, 24.987916, -0.921978) |e|*Ang

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

Kinetic:       -612.793047
Potential:     +459.593520
External:        +0.000000
XC:            -123.618964
Entropy (-ST):   -0.545000
Local:          +10.930424
--------------------------
Free energy:   -266.433067
Extrapolated:  -266.160567

Fermi level: -3.07938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35542    0.23512
  0   295     -3.25755    0.21398
  0   296     -3.21267    0.19783
  0   297     -3.10605    0.14157

  1   294     -3.46701    0.24492
  1   295     -3.35281    0.23476
  1   296     -3.31031    0.22741
  1   297     -3.19434    0.18986



Forces in eV/Ang:
  0 Cu   -0.00175    0.00636    0.04719
  1 Cu    0.00559   -0.00536    0.04927
  2 Cu   -0.00212   -0.00386    0.04168
  3 Cu   -0.00093   -0.00466    0.05220
  4 Cu    0.00237    0.00294   -0.01106
  5 Cu   -0.00326    0.02719   -0.03696
  6 Cu    0.00406   -0.00763   -0.02632
  7 Cu    0.01372    0.02414   -0.01803
  8 Cu    0.00963    0.00717    0.00957
  9 Cu    0.00193    0.00221    0.00810
 10 Cu   -0.00160   -0.00078   -0.00155
 11 Cu   -0.00222    0.00398    0.00276
 12 Cu    0.01108    0.01075   -0.00466
 13 Cu   -0.00101    0.00685    0.02315
 14 Cu   -0.00072    0.04544    0.02281
 15 Cu    0.01734    0.01528    0.04042
 16 Cu   -0.00127    0.00539    0.04648
 17 Cu    0.00361    0.00537    0.04410
 18 Cu   -0.00076    0.00542    0.04642
 19 Cu    0.00849   -0.00206    0.04001
 20 Cu   -0.00091    0.00248   -0.01668
 21 Cu   -0.00783    0.03037   -0.03081
 22 Cu   -0.00739    0.02338   -0.01103
 23 Cu    0.00051   -0.00147    0.01516
 24 Cu    0.00142    0.00347   -0.00181
 25 Cu   -0.00091    0.00298    0.00148
 26 Cu    0.00112    0.00299   -0.00185
 27 Cu   -0.00052    0.01129   -0.00255
 28 Cu   -0.00062    0.00861   -0.00289
 29 Cu    0.00319    0.00879    0.00420
 30 Cu    0.00518    0.00059    0.04416
 31 Cu   -0.00320   -0.00549    0.03075
 32 Cu   -0.00844    0.03954    0.07714
 33 Cu   -0.00528    0.00817   -0.03663
 34 Cu   -0.00714    0.00620    0.00817
 35 Cu   -0.00080    0.00162   -0.00050
 36 Cu   -0.00712    0.00904   -0.00228
 37 Cu    0.00527    0.00357   -0.00706
 38 Cu    0.00356    0.00984    0.04181
 39 Cu   -0.01063   -0.00070    0.04084
 40 Cu   -0.00480    0.01376   -0.03185
 41 Cu    0.00693   -0.02168    0.00460
 42 Cu    0.01776    0.02491   -0.04032
 43 Cu    0.00021    0.00207    0.00084
 44 Cu   -0.00200    0.00249   -0.00174
 45 Cu   -0.00010   -0.00361   -0.00811
 46 Cu   -0.00275    0.00671    0.00234
 47 Cu    0.00394    0.01007   -0.00092
 48 H    -0.00850   -0.00783    0.00092
 49 H    -0.00116   -0.00649    0.00097
 50 H     0.01722   -0.03470    0.02252
 51 H     0.02441    0.06771    0.09298
 52 H     0.00094   -0.36904   -0.42293
 53 H    -0.02756    0.00254    0.00489
 54 H     0.00429    0.00149    0.00850
 55 H     0.02404   -0.03414    0.01395
 56 H     0.00561    0.11686    0.06413
 57 H    -0.00961    0.00288    0.00520
 58 H    -0.01001   -0.00083   -0.00594
 59 H    -0.00492    0.01327   -0.00510
 60 H    -0.01171   -0.00087   -0.00885
 61 H    -0.01205   -0.01514    0.00691
 62 H    -0.00130   -0.01123    0.00715
 63 H    -0.03841   -0.03744    0.03336
 64 H    -0.00078   -0.02140    0.00405
 65 O    -0.00148   -0.00256   -0.01520
 66 O     0.00869    0.08629    0.07259
 67 O    -0.00837   -0.00986    0.00049
 68 O     0.02091   -0.04294    0.02695
 69 O    -0.00114   -0.00321    0.00022
 70 O    -0.00487   -0.00806   -0.01648
 71 O    -0.02616    0.00859    0.01057
 72 O     0.00439   -0.02377   -0.00780

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179579    1.507786   14.209520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450142    3.721095   14.192127    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736578    1.502489   14.203678    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022542    3.720762   14.195665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322856    4.486035   16.286365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993293    2.290344   16.403069    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736702    4.481532   16.339262    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467747    2.274257   16.359989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735123    5.934634   14.213687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021465    8.178140   14.190636    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303267    5.947481   14.199371    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587460    8.179073   14.191791    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593160    6.717007   16.288851    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298078    8.946890   16.295373    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024222    6.714484   16.279920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285504    1.507565   14.220865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586564    3.718387   14.188999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150161    4.485841   16.263287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591721    2.252175   16.284528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165908    5.950782   14.189395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449461    8.178127   14.184816    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733747    8.924518   16.272035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444583    6.708277   16.277392    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168388    8.938798   16.275657    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293978    1.244354   20.078439    ( 0.0000,  0.0000,  0.0000)
  49 H      7.149003    2.101277   19.069368    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833085    2.137354   20.851336    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917536    4.117267   19.593489    ( 0.0000,  0.0000,  0.0000)
  52 H      3.912396    3.294811   17.523930    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705769    3.571283   20.069728    ( 0.0000,  0.0000,  0.0000)
  54 H      0.869820    4.739360   19.044615    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496854    1.304193   20.765650    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243063    3.287772   19.973780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422546    5.873327   20.833754    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688511    6.573357   20.952656    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813052    8.679676   20.058689    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013210    8.767564   19.037394    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600213    7.859445   20.432844    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974013    8.487547   18.985924    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656969    5.560116   20.266051    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532069    7.124741   20.539726    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483124    2.123892   20.000360    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893416    4.046371   19.365253    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099615    8.686967   19.947283    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854549    2.199842   21.031696    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020694    6.738816   21.061937    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829965    8.696857   20.005591    ( 0.0000,  0.0000,  0.0000)
  71 O      1.182984    4.459271   19.940784    ( 0.0000,  0.0000,  0.0000)
  72 O      5.031059    6.304920   20.816857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:18:41  -5.55   +inf  -266.162046    3             
iter:   2  04:19:44  -5.31  -3.66  -266.161736    2             
iter:   3  04:20:47  -6.24  -3.74  -266.160675    2             
iter:   4  04:21:51  -6.78  -4.71  -266.160666    2             
iter:   5  04:22:54  -7.66  -4.89  -266.160676    2             

Converged after 5 iterations.

Dipole moment: (34.697494, 24.986199, -0.920837) |e|*Ang

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

Kinetic:       -612.865930
Potential:     +459.656667
External:        +0.000000
XC:            -123.609897
Entropy (-ST):   -0.545015
Local:          +10.930993
--------------------------
Free energy:   -266.433184
Extrapolated:  -266.160676

Fermi level: -3.07859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35451    0.23511
  0   295     -3.25678    0.21398
  0   296     -3.21201    0.19788
  0   297     -3.10527    0.14158

  1   294     -3.46625    0.24492
  1   295     -3.35193    0.23474
  1   296     -3.30951    0.22741
  1   297     -3.19355    0.18986



Forces in eV/Ang:
  0 Cu   -0.00182    0.00643    0.04660
  1 Cu    0.00562   -0.00552    0.04895
  2 Cu   -0.00213   -0.00375    0.04096
  3 Cu   -0.00106   -0.00478    0.05182
  4 Cu    0.00239    0.00332   -0.00988
  5 Cu   -0.00308    0.02754   -0.03672
  6 Cu    0.00385   -0.00743   -0.02540
  7 Cu    0.01367    0.02447   -0.01756
  8 Cu    0.00995    0.00769    0.00955
  9 Cu    0.00245    0.00210    0.00808
 10 Cu   -0.00142    0.00028   -0.00130
 11 Cu   -0.00268    0.00381    0.00259
 12 Cu    0.01130    0.01094   -0.00919
 13 Cu   -0.00266    0.00749    0.01875
 14 Cu   -0.00087    0.04311    0.01834
 15 Cu    0.01846    0.01580    0.03643
 16 Cu   -0.00115    0.00528    0.04642
 17 Cu    0.00372    0.00550    0.04361
 18 Cu   -0.00088    0.00534    0.04648
 19 Cu    0.00844   -0.00191    0.03979
 20 Cu   -0.00113    0.00221   -0.01626
 21 Cu   -0.00815    0.03008   -0.02965
 22 Cu   -0.00740    0.02312   -0.01027
 23 Cu    0.00057   -0.00222    0.01453
 24 Cu    0.00151    0.00350   -0.00175
 25 Cu   -0.00097    0.00265    0.00151
 26 Cu    0.00093    0.00271   -0.00141
 27 Cu   -0.00041    0.01172   -0.00600
 28 Cu   -0.00029    0.00793   -0.00683
 29 Cu    0.00407    0.00940   -0.00018
 30 Cu    0.00526    0.00073    0.04356
 31 Cu   -0.00311   -0.00562    0.03029
 32 Cu   -0.00860    0.03997    0.07745
 33 Cu   -0.00511    0.00852   -0.03586
 34 Cu   -0.00765    0.00664    0.00797
 35 Cu   -0.00088    0.00188   -0.00082
 36 Cu   -0.00711    0.00904   -0.00662
 37 Cu    0.00564    0.00345   -0.01149
 38 Cu    0.00355    0.00976    0.04159
 39 Cu   -0.01069   -0.00059    0.04049
 40 Cu   -0.00467    0.01339   -0.03166
 41 Cu    0.00700   -0.02219    0.00524
 42 Cu    0.01809    0.02458   -0.03923
 43 Cu    0.00015    0.00164    0.00082
 44 Cu   -0.00191    0.00246   -0.00157
 45 Cu   -0.00029   -0.00307   -0.01220
 46 Cu   -0.00378    0.00725   -0.00180
 47 Cu    0.00374    0.00953   -0.00447
 48 H    -0.00716   -0.00884    0.00051
 49 H    -0.00170   -0.00645    0.00093
 50 H     0.01797   -0.03424    0.02238
 51 H     0.02576    0.06560    0.09100
 52 H     0.00070   -0.36887   -0.42401
 53 H    -0.02646    0.00306    0.00472
 54 H     0.00385    0.00180    0.00793
 55 H     0.02321   -0.03286    0.01344
 56 H     0.00395    0.11386    0.06123
 57 H    -0.00922    0.00250    0.00489
 58 H    -0.01049   -0.00125   -0.00590
 59 H    -0.00569    0.01254   -0.00492
 60 H    -0.01133   -0.00075   -0.00906
 61 H    -0.01200   -0.01557    0.00691
 62 H    -0.00159   -0.01144    0.00638
 63 H    -0.03780   -0.03763    0.03175
 64 H    -0.00117   -0.02116    0.00367
 65 O    -0.00332   -0.00099   -0.01835
 66 O     0.00699    0.08557    0.07250
 67 O    -0.00813   -0.00924   -0.00002
 68 O     0.01980   -0.04384    0.02779
 69 O     0.00066   -0.00333   -0.00115
 70 O    -0.00322   -0.00921   -0.01739
 71 O    -0.02975    0.00861    0.01283
 72 O     0.00551   -0.02355   -0.00956

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179605    1.507835   14.209577    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450178    3.721121   14.192268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736560    1.502492   14.203755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022484    3.720784   14.195786    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322823    4.486061   16.286470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993244    2.290376   16.403352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736684    4.481526   16.339745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467717    2.274264   16.360182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735118    5.934589   14.213882    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021464    8.178126   14.190661    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303239    5.947483   14.199418    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587454    8.179107   14.191794    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593134    6.717039   16.288836    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298046    8.946945   16.295393    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024195    6.714486   16.280038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285439    1.507613   14.220936    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586546    3.718419   14.189047    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150134    4.485867   16.263373    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591681    2.252185   16.284495    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165927    5.950782   14.189438    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449442    8.178108   14.184842    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733730    8.924501   16.272013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444575    6.708263   16.277508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168370    8.938840   16.275662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293656    1.244335   20.078513    ( 0.0000,  0.0000,  0.0000)
  49 H      7.149276    2.101311   19.069059    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833123    2.137128   20.851200    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917589    4.117763   19.594218    ( 0.0000,  0.0000,  0.0000)
  52 H      3.912697    3.294755   17.524452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705650    3.571274   20.069664    ( 0.0000,  0.0000,  0.0000)
  54 H      0.870353    4.739341   19.044631    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497006    1.303874   20.765529    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243348    3.288544   19.974644    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422466    5.873195   20.833785    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688467    6.573248   20.952575    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813026    8.679958   20.058562    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013054    8.767506   19.037131    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600173    7.859400   20.432810    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974045    8.487546   18.985950    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656581    5.560037   20.266350    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532052    7.124730   20.539710    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482924    2.123909   20.000184    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893330    4.046354   19.365344    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099512    8.686931   19.947314    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854617    2.199523   21.031736    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020742    6.738636   21.061997    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829932    8.696876   20.005341    ( 0.0000,  0.0000,  0.0000)
  71 O      1.183238    4.459116   19.940829    ( 0.0000,  0.0000,  0.0000)
  72 O      5.030940    6.304858   20.816901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:44  -5.80   +inf  -266.160974    3             
iter:   2  04:25:47  -6.43  -4.14  -266.160912    2             
iter:   3  04:26:50  -7.18  -4.23  -266.160820    2             
iter:   4  04:27:54  -6.79  -4.58  -266.160805    2             
iter:   5  04:28:57  -7.22  -4.89  -266.160797    2             
iter:   6  04:30:00  -7.97  -4.98  -266.160791    2             

Converged after 6 iterations.

Dipole moment: (34.702387, 24.983978, -0.919713) |e|*Ang

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

Kinetic:       -612.934707
Potential:     +459.716873
External:        +0.000000
XC:            -123.602467
Entropy (-ST):   -0.545049
Local:          +10.932035
--------------------------
Free energy:   -266.433315
Extrapolated:  -266.160791

Fermi level: -3.07811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35405    0.23511
  0   295     -3.25633    0.21399
  0   296     -3.21159    0.19791
  0   297     -3.10479    0.14158

  1   294     -3.46578    0.24493
  1   295     -3.35142    0.23474
  1   296     -3.30903    0.22741
  1   297     -3.19305    0.18985



Forces in eV/Ang:
  0 Cu   -0.00177    0.00627    0.04574
  1 Cu    0.00568   -0.00535    0.04801
  2 Cu   -0.00216   -0.00383    0.04019
  3 Cu   -0.00104   -0.00463    0.05098
  4 Cu    0.00235    0.00345   -0.01028
  5 Cu   -0.00320    0.02759   -0.03721
  6 Cu    0.00386   -0.00752   -0.02588
  7 Cu    0.01374    0.02455   -0.01812
  8 Cu    0.00977    0.00778    0.00867
  9 Cu    0.00262    0.00211    0.00789
 10 Cu   -0.00138    0.00064   -0.00177
 11 Cu   -0.00283    0.00380    0.00246
 12 Cu    0.01137    0.01097   -0.01026
 13 Cu   -0.00362    0.00860    0.01758
 14 Cu   -0.00084    0.04129    0.01716
 15 Cu    0.01909    0.01661    0.03508
 16 Cu   -0.00126    0.00533    0.04521
 17 Cu    0.00364    0.00539    0.04253
 18 Cu   -0.00079    0.00547    0.04540
 19 Cu    0.00840   -0.00210    0.03874
 20 Cu   -0.00126    0.00227   -0.01699
 21 Cu   -0.00843    0.03011   -0.03015
 22 Cu   -0.00741    0.02303   -0.01088
 23 Cu    0.00053   -0.00240    0.01404
 24 Cu    0.00145    0.00344   -0.00232
 25 Cu   -0.00117    0.00261    0.00127
 26 Cu    0.00096    0.00288   -0.00193
 27 Cu   -0.00037    0.01179   -0.00678
 28 Cu   -0.00002    0.00761   -0.00811
 29 Cu    0.00437    0.00947   -0.00141
 30 Cu    0.00525    0.00063    0.04268
 31 Cu   -0.00319   -0.00549    0.02945
 32 Cu   -0.00859    0.04021    0.07709
 33 Cu   -0.00511    0.00845   -0.03620
 34 Cu   -0.00759    0.00682    0.00732
 35 Cu   -0.00100    0.00175   -0.00132
 36 Cu   -0.00722    0.00904   -0.00772
 37 Cu    0.00564    0.00370   -0.01277
 38 Cu    0.00356    0.00982    0.04050
 39 Cu   -0.01057   -0.00075    0.03953
 40 Cu   -0.00452    0.01349   -0.03233
 41 Cu    0.00697   -0.02242    0.00487
 42 Cu    0.01837    0.02456   -0.03965
 43 Cu    0.00031    0.00169    0.00045
 44 Cu   -0.00195    0.00234   -0.00228
 45 Cu   -0.00038   -0.00323   -0.01372
 46 Cu   -0.00418    0.00732   -0.00304
 47 Cu    0.00345    0.00913   -0.00571
 48 H    -0.00572   -0.00874    0.00005
 49 H    -0.00340   -0.00652   -0.00005
 50 H     0.01824   -0.03316    0.02261
 51 H     0.02679    0.06222    0.08776
 52 H     0.00039   -0.36849   -0.42563
 53 H    -0.02489    0.00387    0.00465
 54 H     0.00221    0.00230    0.00694
 55 H     0.02186   -0.03096    0.01302
 56 H     0.00164    0.10914    0.05677
 57 H    -0.00814    0.00112    0.00417
 58 H    -0.01023   -0.00143   -0.00551
 59 H    -0.00591    0.01124   -0.00431
 60 H    -0.01045   -0.00045   -0.00948
 61 H    -0.01183   -0.01598    0.00710
 62 H    -0.00205   -0.01172    0.00528
 63 H    -0.03649   -0.03792    0.02918
 64 H    -0.00110   -0.02156    0.00369
 65 O    -0.00386    0.00121   -0.01775
 66 O     0.00253    0.07970    0.06608
 67 O    -0.00712   -0.00765    0.00110
 68 O     0.01820   -0.04358    0.02865
 69 O     0.00057    0.00027   -0.00201
 70 O    -0.00136   -0.01122   -0.01639
 71 O    -0.03517    0.00685    0.01815
 72 O     0.00898   -0.02146   -0.01170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179638    1.507896   14.209645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450224    3.721152   14.192443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736538    1.502500   14.203850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022412    3.720811   14.195936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322783    4.486094   16.286588    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993178    2.290417   16.403690    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736660    4.481508   16.340325    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467682    2.274272   16.360407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735113    5.934531   14.214118    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021463    8.178109   14.190693    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303206    5.947484   14.199476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587446    8.179147   14.191799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593103    6.717080   16.288812    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298007    8.947009   16.295409    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024165    6.714490   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     6.285358    1.507673   14.221021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586523    3.718459   14.189106    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150101    4.485900   16.263468    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591634    2.252198   16.284446    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165949    5.950781   14.189491    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449418    8.178085   14.184873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733707    8.924482   16.271978    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444561    6.708247   16.277641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168346    8.938888   16.275662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293270    1.244304   20.078602    ( 0.0000,  0.0000,  0.0000)
  49 H      7.149615    2.101354   19.068691    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833181    2.136851   20.851036    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917665    4.118354   19.595099    ( 0.0000,  0.0000,  0.0000)
  52 H      3.913069    3.294692   17.525096    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705514    3.571265   20.069586    ( 0.0000,  0.0000,  0.0000)
  54 H      0.871014    4.739319   19.044650    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497188    1.303496   20.765379    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243683    3.289462   19.975678    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422365    5.873035   20.833826    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688404    6.573110   20.952477    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812988    8.680299   20.058408    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012861    8.767434   19.036811    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600124    7.859342   20.432769    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974081    8.487544   18.985982    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656110    5.559943   20.266706    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532025    7.124718   20.539688    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482665    2.123946   19.999942    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893216    4.046339   19.365459    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099388    8.686892   19.947348    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854693    2.199128   21.031797    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020784    6.738410   21.062062    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829904    8.696893   20.005025    ( 0.0000,  0.0000,  0.0000)
  71 O      1.183534    4.458925   19.940899    ( 0.0000,  0.0000,  0.0000)
  72 O      5.030796    6.304777   20.816949    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:31:41  -5.61   +inf  -266.162012    3             
iter:   2  04:32:45  -5.50  -3.72  -266.161590    2             
iter:   3  04:33:48  -6.32  -3.81  -266.160981    2             
iter:   4  04:34:51  -6.62  -4.42  -266.160936    2             
iter:   5  04:35:54  -7.80  -4.85  -266.160926    2             

Converged after 5 iterations.

Dipole moment: (34.706336, 24.981866, -0.919775) |e|*Ang

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

Kinetic:       -612.797620
Potential:     +459.592214
External:        +0.000000
XC:            -123.613280
Entropy (-ST):   -0.545064
Local:          +10.930291
--------------------------
Free energy:   -266.433458
Extrapolated:  -266.160926

Fermi level: -3.07841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35426    0.23510
  0   295     -3.25663    0.21399
  0   296     -3.21195    0.19793
  0   297     -3.10508    0.14156

  1   294     -3.46612    0.24493
  1   295     -3.35168    0.23473
  1   296     -3.30931    0.22740
  1   297     -3.19336    0.18985



Forces in eV/Ang:
  0 Cu   -0.00173    0.00623    0.04594
  1 Cu    0.00565   -0.00524    0.04811
  2 Cu   -0.00216   -0.00387    0.04056
  3 Cu   -0.00096   -0.00452    0.05113
  4 Cu    0.00231    0.00328   -0.01121
  5 Cu   -0.00330    0.02740   -0.03787
  6 Cu    0.00390   -0.00748   -0.02677
  7 Cu    0.01373    0.02438   -0.01894
  8 Cu    0.00944    0.00733    0.00679
  9 Cu    0.00168    0.00187    0.00545
 10 Cu   -0.00149   -0.00001   -0.00414
 11 Cu   -0.00186    0.00368    0.00031
 12 Cu    0.01089    0.01050   -0.01099
 13 Cu   -0.00224    0.00814    0.01683
 14 Cu   -0.00038    0.04344    0.01506
 15 Cu    0.01837    0.01584    0.03404
 16 Cu   -0.00131    0.00534    0.04531
 17 Cu    0.00357    0.00527    0.04282
 18 Cu   -0.00072    0.00545    0.04536
 19 Cu    0.00841   -0.00222    0.03880
 20 Cu   -0.00118    0.00238   -0.01786
 21 Cu   -0.00837    0.03018   -0.03107
 22 Cu   -0.00740    0.02323   -0.01178
 23 Cu    0.00049   -0.00165    0.01176
 24 Cu    0.00138    0.00352   -0.00416
 25 Cu   -0.00075    0.00286   -0.00059
 26 Cu    0.00108    0.00293   -0.00400
 27 Cu   -0.00030    0.01130   -0.00816
 28 Cu   -0.00031    0.00777   -0.00930
 29 Cu    0.00375    0.00873   -0.00252
 30 Cu    0.00521    0.00056    0.04295
 31 Cu   -0.00323   -0.00539    0.02959
 32 Cu   -0.00853    0.04020    0.07656
 33 Cu   -0.00513    0.00846   -0.03689
 34 Cu   -0.00688    0.00637    0.00530
 35 Cu   -0.00090    0.00158   -0.00319
 36 Cu   -0.00701    0.00880   -0.00900
 37 Cu    0.00572    0.00404   -0.01320
 38 Cu    0.00355    0.00983    0.04059
 39 Cu   -0.01051   -0.00084    0.03971
 40 Cu   -0.00459    0.01362   -0.03309
 41 Cu    0.00693   -0.02237    0.00434
 42 Cu    0.01829    0.02467   -0.04045
 43 Cu   -0.00005    0.00206   -0.00156
 44 Cu   -0.00193    0.00257   -0.00432
 45 Cu   -0.00030   -0.00324   -0.01397
 46 Cu   -0.00338    0.00676   -0.00432
 47 Cu    0.00385    0.00932   -0.00722
 48 H    -0.00746   -0.00758   -0.00023
 49 H    -0.00350   -0.00645   -0.00417
 50 H     0.01771   -0.03413    0.02217
 51 H     0.02648    0.06315    0.09033
 52 H     0.00078   -0.36797   -0.42444
 53 H    -0.02420    0.00360    0.00462
 54 H     0.00482    0.00225    0.00589
 55 H     0.02204   -0.03132    0.01213
 56 H     0.00124    0.10884    0.05806
 57 H    -0.00740   -0.00127    0.00430
 58 H    -0.00900   -0.00215   -0.00505
 59 H    -0.00467    0.01186   -0.00468
 60 H    -0.01090   -0.00048   -0.01124
 61 H    -0.01161   -0.01596    0.00722
 62 H    -0.00222   -0.01192    0.00496
 63 H    -0.03843   -0.03922    0.02952
 64 H    -0.00112   -0.02252    0.00399
 65 O     0.00123   -0.00231   -0.01251
 66 O     0.01256    0.09865    0.09069
 67 O    -0.00773   -0.00816    0.00176
 68 O     0.02168   -0.04375    0.02904
 69 O    -0.00196   -0.00160   -0.00134
 70 O    -0.00559   -0.00889   -0.01365
 71 O    -0.02788    0.00850    0.01298
 72 O     0.00241   -0.02103   -0.00569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179677    1.507969   14.209719    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450278    3.721188   14.192648    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736511    1.502512   14.203958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022326    3.720843   14.196111    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322734    4.486132   16.286719    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993100    2.290467   16.404088    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736633    4.481485   16.341017    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467637    2.274278   16.360667    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735106    5.934461   14.214394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021462    8.178088   14.190724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303167    5.947486   14.199541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587436    8.179195   14.191798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593065    6.717129   16.288769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297959    8.947085   16.295414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024129    6.714495   16.280322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285259    1.507745   14.221115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586495    3.718509   14.189169    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150061    4.485938   16.263570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591577    2.252216   16.284375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165972    5.950780   14.189547    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449389    8.178056   14.184904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733679    8.924461   16.271925    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444541    6.708226   16.277789    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168318    8.938945   16.275648    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292799    1.244262   20.078708    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150033    2.101408   19.068236    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833259    2.136510   20.850839    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917766    4.119063   19.596166    ( 0.0000,  0.0000,  0.0000)
  52 H      3.913530    3.294635   17.525902    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705360    3.571253   20.069492    ( 0.0000,  0.0000,  0.0000)
  54 H      0.871840    4.739292   19.044668    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497405    1.303045   20.765191    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244078    3.290549   19.976917    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422243    5.872832   20.833876    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688324    6.572931   20.952360    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812939    8.680714   20.058221    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012623    8.767346   19.036415    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600067    7.859269   20.432721    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974123    8.487539   18.986020    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655533    5.559826   20.267132    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531987    7.124701   20.539659    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482357    2.123995   19.999642    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893110    4.046404   19.365702    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099237    8.686849   19.947389    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854792    2.198641   21.031884    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020828    6.738121   21.062134    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829865    8.696916   20.004642    ( 0.0000,  0.0000,  0.0000)
  71 O      1.183913    4.458699   19.940978    ( 0.0000,  0.0000,  0.0000)
  72 O      5.030592    6.304675   20.817028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:37:35  -5.03   +inf  -266.167510    3             
iter:   2  04:38:39  -4.68  -3.33  -266.165389    3             
iter:   3  04:39:42  -5.56  -3.42  -266.161114    2             
iter:   4  04:40:45  -6.80  -4.40  -266.161089    2             
iter:   5  04:41:49  -7.29  -4.65  -266.161064    2             
iter:   6  04:42:52  -7.40  -4.64  -266.161041    2             

Converged after 6 iterations.

Dipole moment: (34.711605, 24.978658, -0.918694) |e|*Ang

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

Kinetic:       -612.808947
Potential:     +459.600512
External:        +0.000000
XC:            -123.611103
Entropy (-ST):   -0.545125
Local:          +10.931059
--------------------------
Free energy:   -266.433603
Extrapolated:  -266.161041

Fermi level: -3.07765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35361    0.23511
  0   295     -3.25591    0.21400
  0   296     -3.21124    0.19796
  0   297     -3.10432    0.14157

  1   294     -3.46540    0.24493
  1   295     -3.35090    0.23473
  1   296     -3.30857    0.22741
  1   297     -3.19262    0.18986



Forces in eV/Ang:
  0 Cu   -0.00175    0.00612    0.04502
  1 Cu    0.00572   -0.00535    0.04726
  2 Cu   -0.00218   -0.00394    0.03955
  3 Cu   -0.00103   -0.00464    0.05027
  4 Cu    0.00225    0.00351   -0.01035
  5 Cu   -0.00326    0.02747   -0.03764
  6 Cu    0.00376   -0.00751   -0.02610
  7 Cu    0.01371    0.02446   -0.01860
  8 Cu    0.00935    0.00741    0.00738
  9 Cu    0.00237    0.00189    0.00705
 10 Cu   -0.00129    0.00083   -0.00256
 11 Cu   -0.00248    0.00362    0.00204
 12 Cu    0.01117    0.01068   -0.01227
 13 Cu   -0.00409    0.00909    0.01490
 14 Cu   -0.00063    0.04024    0.01306
 15 Cu    0.01959    0.01680    0.03263
 16 Cu   -0.00129    0.00540    0.04439
 17 Cu    0.00360    0.00541    0.04172
 18 Cu   -0.00074    0.00558    0.04463
 19 Cu    0.00840   -0.00212    0.03798
 20 Cu   -0.00136    0.00233   -0.01779
 21 Cu   -0.00877    0.03023   -0.03019
 22 Cu   -0.00740    0.02316   -0.01152
 23 Cu    0.00051   -0.00205    0.01233
 24 Cu    0.00125    0.00336   -0.00303
 25 Cu   -0.00106    0.00272    0.00058
 26 Cu    0.00095    0.00300   -0.00262
 27 Cu   -0.00027    0.01179   -0.00805
 28 Cu    0.00010    0.00708   -0.01005
 29 Cu    0.00459    0.00957   -0.00376
 30 Cu    0.00525    0.00051    0.04196
 31 Cu   -0.00323   -0.00549    0.02873
 32 Cu   -0.00861    0.04044    0.07675
 33 Cu   -0.00500    0.00855   -0.03628
 34 Cu   -0.00709    0.00653    0.00610
 35 Cu   -0.00106    0.00158   -0.00226
 36 Cu   -0.00701    0.00876   -0.00987
 37 Cu    0.00587    0.00395   -0.01434
 38 Cu    0.00355    0.00991    0.03970
 39 Cu   -0.01053   -0.00073    0.03884
 40 Cu   -0.00445    0.01357   -0.03312
 41 Cu    0.00692   -0.02278    0.00484
 42 Cu    0.01869    0.02462   -0.03957
 43 Cu    0.00012    0.00195   -0.00045
 44 Cu   -0.00177    0.00231   -0.00320
 45 Cu   -0.00041   -0.00297   -0.01530
 46 Cu   -0.00436    0.00754   -0.00553
 47 Cu    0.00339    0.00863   -0.00760
 48 H    -0.00618   -0.00624   -0.00103
 49 H    -0.00656   -0.00659   -0.00802
 50 H     0.01690   -0.03257    0.02249
 51 H     0.02651    0.05847    0.08607
 52 H     0.00030   -0.36748   -0.42687
 53 H    -0.02219    0.00482    0.00436
 54 H     0.00254    0.00285    0.00453
 55 H     0.02001   -0.02949    0.01125
 56 H    -0.00178    0.10240    0.05190
 57 H    -0.00524   -0.00457    0.00277
 58 H    -0.00750   -0.00214   -0.00452
 59 H    -0.00419    0.01010   -0.00395
 60 H    -0.00959   -0.00009   -0.01273
 61 H    -0.01132   -0.01656    0.00738
 62 H    -0.00290   -0.01233    0.00305
 63 H    -0.03657   -0.03966    0.02585
 64 H    -0.00066   -0.02326    0.00398
 65 O     0.00300   -0.00102   -0.00737
 66 O     0.00689    0.08530    0.07713
 67 O    -0.00647   -0.00605    0.00392
 68 O     0.02097   -0.04201    0.02995
 69 O    -0.00585    0.00615   -0.00250
 70 O    -0.00420   -0.01245   -0.01089
 71 O    -0.03759    0.00588    0.02137
 72 O     0.00890   -0.01627   -0.00952

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179724    1.508060   14.209802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450344    3.721231   14.192897    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736479    1.502531   14.204090    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022220    3.720880   14.196326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322674    4.486178   16.286859    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992996    2.290531   16.404552    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736598    4.481439   16.341834    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467586    2.274287   16.360963    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735098    5.934375   14.214724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021460    8.178062   14.190760    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303120    5.947488   14.199618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587422    8.179251   14.191795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593019    6.717192   16.288705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297902    8.947171   16.295403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024090    6.714504   16.280483    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285139    1.507833   14.221223    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586459    3.718572   14.189241    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150011    4.485984   16.263675    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591511    2.252240   16.284271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165998    5.950780   14.189614    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449354    8.178020   14.184938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733643    8.924439   16.271843    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444511    6.708205   16.277948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168280    8.939008   16.275616    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292233    1.244214   20.078831    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150534    2.101473   19.067652    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833361    2.136094   20.850607    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917900    4.119891   19.597436    ( 0.0000,  0.0000,  0.0000)
  52 H      3.914097    3.294583   17.526887    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705195    3.571244   20.069376    ( 0.0000,  0.0000,  0.0000)
  54 H      0.872860    4.739263   19.044678    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497656    1.302517   20.764958    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244527    3.291812   19.978370    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422105    5.872557   20.833932    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688230    6.572701   20.952224    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812880    8.681211   20.057996    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012336    8.767239   19.035919    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600000    7.859175   20.432664    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974168    8.487529   18.986055    ( 0.0000,  0.0000,  0.0000)
  63 H      4.654833    5.559680   20.267623    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531936    7.124674   20.539622    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481999    2.124064   19.999298    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892987    4.046501   19.366032    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099059    8.686810   19.947450    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854918    2.198049   21.032012    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020897    6.737792   21.062209    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829820    8.696928   20.004190    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184347    4.458414   19.941110    ( 0.0000,  0.0000,  0.0000)
  72 O      5.030346    6.304572   20.817125    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:44:43  -5.07   +inf  -266.165619    3             
iter:   2  04:45:46  -4.89  -3.41  -266.164041    2             
iter:   3  04:46:50  -5.69  -3.53  -266.161368    2             
iter:   4  04:47:53  -6.47  -4.17  -266.161210    2             
iter:   5  04:48:56  -6.85  -4.46  -266.161173    3             
iter:   6  04:49:59  -8.03  -4.51  -266.161173    2             

Converged after 6 iterations.

Dipole moment: (34.718207, 24.975957, -0.919969) |e|*Ang

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

Kinetic:       -612.737256
Potential:     +459.534215
External:        +0.000000
XC:            -123.613307
Entropy (-ST):   -0.545109
Local:          +10.927731
--------------------------
Free energy:   -266.433727
Extrapolated:  -266.161173

Fermi level: -3.07810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35385    0.23508
  0   295     -3.25631    0.21399
  0   296     -3.21177    0.19799
  0   297     -3.10472    0.14154

  1   294     -3.46588    0.24493
  1   295     -3.35127    0.23472
  1   296     -3.30898    0.22740
  1   297     -3.19318    0.18991



Forces in eV/Ang:
  0 Cu   -0.00176    0.00618    0.04706
  1 Cu    0.00568   -0.00524    0.04929
  2 Cu   -0.00216   -0.00390    0.04166
  3 Cu   -0.00099   -0.00453    0.05233
  4 Cu    0.00224    0.00341   -0.00899
  5 Cu   -0.00327    0.02739   -0.03636
  6 Cu    0.00361   -0.00727   -0.02485
  7 Cu    0.01365    0.02441   -0.01737
  8 Cu    0.00898    0.00692    0.00651
  9 Cu    0.00137    0.00150    0.00526
 10 Cu   -0.00138    0.00038   -0.00398
 11 Cu   -0.00147    0.00335    0.00051
 12 Cu    0.01069    0.01020   -0.01200
 13 Cu   -0.00171    0.00780    0.01457
 14 Cu   -0.00028    0.04367    0.01089
 15 Cu    0.01794    0.01530    0.03183
 16 Cu   -0.00130    0.00536    0.04651
 17 Cu    0.00360    0.00531    0.04389
 18 Cu   -0.00073    0.00551    0.04662
 19 Cu    0.00839   -0.00222    0.03999
 20 Cu   -0.00121    0.00228   -0.01670
 21 Cu   -0.00870    0.03010   -0.02880
 22 Cu   -0.00742    0.02328   -0.01039
 23 Cu    0.00049   -0.00131    0.01021
 24 Cu    0.00124    0.00346   -0.00384
 25 Cu   -0.00037    0.00294   -0.00065
 26 Cu    0.00100    0.00290   -0.00341
 27 Cu   -0.00014    0.01126   -0.00848
 28 Cu   -0.00012    0.00708   -0.00999
 29 Cu    0.00410    0.00876   -0.00363
 30 Cu    0.00524    0.00057    0.04407
 31 Cu   -0.00324   -0.00538    0.03079
 32 Cu   -0.00860    0.04051    0.07794
 33 Cu   -0.00489    0.00878   -0.03496
 34 Cu   -0.00628    0.00596    0.00482
 35 Cu   -0.00084    0.00150   -0.00342
 36 Cu   -0.00667    0.00851   -0.01019
 37 Cu    0.00609    0.00438   -0.01302
 38 Cu    0.00355    0.00988    0.04178
 39 Cu   -0.01052   -0.00081    0.04090
 40 Cu   -0.00461    0.01352   -0.03197
 41 Cu    0.00691   -0.02292    0.00613
 42 Cu    0.01864    0.02451   -0.03810
 43 Cu   -0.00053    0.00219   -0.00159
 44 Cu   -0.00171    0.00260   -0.00400
 45 Cu   -0.00033   -0.00266   -0.01401
 46 Cu   -0.00367    0.00691   -0.00549
 47 Cu    0.00384    0.00877   -0.00778
 48 H    -0.00828   -0.00475   -0.00138
 49 H    -0.00607   -0.00646   -0.01207
 50 H     0.01587   -0.03387    0.02201
 51 H     0.02574    0.05969    0.08970
 52 H     0.00089   -0.36662   -0.42530
 53 H    -0.02141    0.00380    0.00444
 54 H     0.00656    0.00238    0.00407
 55 H     0.02007   -0.03029    0.00995
 56 H    -0.00262    0.10225    0.05330
 57 H    -0.00463   -0.00699    0.00308
 58 H    -0.00596   -0.00303   -0.00386
 59 H    -0.00262    0.01079   -0.00437
 60 H    -0.01045   -0.00025   -0.01387
 61 H    -0.01096   -0.01646    0.00751
 62 H    -0.00304   -0.01239    0.00341
 63 H    -0.03902   -0.04095    0.02660
 64 H    -0.00122   -0.02383    0.00420
 65 O     0.01016   -0.00654   -0.00129
 66 O     0.02098    0.10974    0.10641
 67 O    -0.00743   -0.00691    0.00375
 68 O     0.02601   -0.04291    0.03028
 69 O    -0.00964    0.00353   -0.00182
 70 O    -0.01031   -0.00924   -0.00812
 71 O    -0.02735    0.00854    0.01368
 72 O    -0.00048   -0.01553   -0.00172

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179777    1.508166   14.209891    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450420    3.721280   14.193187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736441    1.502557   14.204240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022096    3.720922   14.196576    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322598    4.486229   16.287010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992878    2.290602   16.405086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736557    4.481385   16.342780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467517    2.274288   16.361291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735087    5.934274   14.215101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021457    8.178029   14.190796    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303067    5.947491   14.199703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587404    8.179317   14.191787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592965    6.717267   16.288614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297835    8.947269   16.295371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024043    6.714514   16.280656    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284998    1.507935   14.221339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586415    3.718648   14.189318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149953    4.486037   16.263780    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591434    2.252271   16.284135    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166023    5.950780   14.189684    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449312    8.177977   14.184972    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733598    8.924417   16.271735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444472    6.708179   16.278119    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168235    8.939080   16.275561    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291544    1.244169   20.078970    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151132    2.101551   19.066897    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833485    2.135587   20.850339    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918063    4.120858   19.598949    ( 0.0000,  0.0000,  0.0000)
  52 H      3.914791    3.294561   17.528102    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705026    3.571234   20.069238    ( 0.0000,  0.0000,  0.0000)
  54 H      0.874127    4.739229   19.044679    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497945    1.301897   20.764670    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245035    3.293264   19.980063    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421955    5.872183   20.833995    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688129    6.572409   20.952069    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812820    8.681804   20.057727    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011988    8.767110   19.035300    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599926    7.859059   20.432599    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974215    8.487513   18.986089    ( 0.0000,  0.0000,  0.0000)
  63 H      4.653982    5.559491   20.268188    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531866    7.124631   20.539576    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481630    2.124123   19.998939    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892927    4.046777   19.366631    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098845    8.686771   19.947532    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855105    2.197334   21.032191    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021016    6.737403   21.062293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829730    8.696948   20.003678    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184908    4.458077   19.941255    ( 0.0000,  0.0000,  0.0000)
  72 O      5.029994    6.304473   20.817292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:51  -5.26   +inf  -266.163587    3             
iter:   2  04:52:54  -5.15  -3.52  -266.162732    3             
iter:   3  04:53:57  -5.92  -3.66  -266.161396    2             
iter:   4  04:55:01  -6.67  -4.19  -266.161319    3             
iter:   5  04:56:04  -6.81  -4.54  -266.161269    2             
iter:   6  04:57:07  -7.40  -4.43  -266.161249    2             

Converged after 6 iterations.

Dipole moment: (34.729945, 24.971885, -0.918490) |e|*Ang

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

Kinetic:       -612.739273
Potential:     +459.531583
External:        +0.000000
XC:            -123.609619
Entropy (-ST):   -0.545202
Local:          +10.928662
--------------------------
Free energy:   -266.433849
Extrapolated:  -266.161249

Fermi level: -3.07761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35357    0.23511
  0   295     -3.25586    0.21400
  0   296     -3.21133    0.19801
  0   297     -3.10422    0.14153

  1   294     -3.46547    0.24493
  1   295     -3.35078    0.23472
  1   296     -3.30852    0.22741
  1   297     -3.19267    0.18990



Forces in eV/Ang:
  0 Cu   -0.00177    0.00607    0.04465
  1 Cu    0.00577   -0.00536    0.04687
  2 Cu   -0.00221   -0.00398    0.03920
  3 Cu   -0.00106   -0.00467    0.04997
  4 Cu    0.00214    0.00369   -0.00940
  5 Cu   -0.00327    0.02747   -0.03740
  6 Cu    0.00351   -0.00732   -0.02548
  7 Cu    0.01365    0.02450   -0.01836
  8 Cu    0.00876    0.00694    0.00611
  9 Cu    0.00201    0.00161    0.00598
 10 Cu   -0.00113    0.00117   -0.00328
 11 Cu   -0.00201    0.00334    0.00142
 12 Cu    0.01120    0.01030   -0.01348
 13 Cu   -0.00421    0.00933    0.01281
 14 Cu   -0.00057    0.03905    0.00900
 15 Cu    0.01967    0.01676    0.03046
 16 Cu   -0.00126    0.00539    0.04400
 17 Cu    0.00361    0.00548    0.04128
 18 Cu   -0.00072    0.00560    0.04435
 19 Cu    0.00842   -0.00211    0.03761
 20 Cu   -0.00142    0.00228   -0.01798
 21 Cu   -0.00918    0.03020   -0.02917
 22 Cu   -0.00743    0.02325   -0.01149
 23 Cu    0.00048   -0.00171    0.01003
 24 Cu    0.00101    0.00333   -0.00362
 25 Cu   -0.00080    0.00281   -0.00026
 26 Cu    0.00090    0.00310   -0.00300
 27 Cu   -0.00006    0.01179   -0.00830
 28 Cu    0.00040    0.00644   -0.01087
 29 Cu    0.00495    0.00985   -0.00544
 30 Cu    0.00530    0.00050    0.04158
 31 Cu   -0.00325   -0.00549    0.02840
 32 Cu   -0.00868    0.04084    0.07698
 33 Cu   -0.00476    0.00886   -0.03553
 34 Cu   -0.00644    0.00614    0.00487
 35 Cu   -0.00108    0.00141   -0.00338
 36 Cu   -0.00682    0.00839   -0.01117
 37 Cu    0.00614    0.00421   -0.01421
 38 Cu    0.00351    0.00993    0.03930
 39 Cu   -0.01055   -0.00069    0.03856
 40 Cu   -0.00444    0.01353   -0.03334
 41 Cu    0.00688   -0.02340    0.00561
 42 Cu    0.01910    0.02449   -0.03843
 43 Cu   -0.00025    0.00216   -0.00136
 44 Cu   -0.00151    0.00232   -0.00385
 45 Cu   -0.00044   -0.00255   -0.01569
 46 Cu   -0.00474    0.00788   -0.00726
 47 Cu    0.00322    0.00797   -0.00824
 48 H    -0.00543   -0.00472   -0.00212
 49 H    -0.00755   -0.00643   -0.00962
 50 H     0.01563   -0.03194    0.02221
 51 H     0.02559    0.05380    0.08442
 52 H     0.00035   -0.36578   -0.42880
 53 H    -0.01945    0.00438    0.00423
 54 H     0.00378    0.00270    0.00383
 55 H     0.01773   -0.02786    0.00900
 56 H    -0.00575    0.09346    0.04625
 57 H    -0.00381   -0.00728    0.00207
 58 H    -0.00587   -0.00303   -0.00333
 59 H    -0.00346    0.00834   -0.00323
 60 H    -0.00944    0.00001   -0.01176
 61 H    -0.01057   -0.01686    0.00763
 62 H    -0.00367   -0.01245    0.00315
 63 H    -0.03528   -0.03914    0.02393
 64 H    -0.00158   -0.02307    0.00379
 65 O     0.00799   -0.00319   -0.00341
 66 O     0.01423    0.09181    0.08698
 67 O    -0.00633   -0.00584    0.00391
 68 O     0.02445   -0.04018    0.03047
 69 O    -0.01018    0.00883   -0.00453
 70 O    -0.00599   -0.01287   -0.00955
 71 O    -0.04046    0.00788    0.02255
 72 O     0.00794   -0.01471   -0.00874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179836    1.508292   14.209984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450511    3.721335   14.193530    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736397    1.502596   14.204417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021946    3.720969   14.196875    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322509    4.486288   16.287162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992726    2.290694   16.405690    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736507    4.481291   16.343867    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467438    2.274290   16.361647    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735073    5.934153   14.215534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021450    8.177990   14.190835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303005    5.947494   14.199800    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587380    8.179396   14.191775    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592901    6.717361   16.288490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297757    8.947376   16.295309    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023995    6.714532   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     6.284832    1.508057   14.221464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586361    3.718738   14.189400    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149883    4.486096   16.263877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591345    2.252311   16.283951    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166049    5.950782   14.189762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449263    8.177924   14.185006    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733542    8.924396   16.271582    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444414    6.708153   16.278292    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168176    8.939155   16.275475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290730    1.244128   20.079122    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151835    2.101645   19.065953    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833637    2.134982   20.850040    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918260    4.121950   19.600704    ( 0.0000,  0.0000,  0.0000)
  52 H      3.915635    3.294571   17.529554    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704867    3.571227   20.069073    ( 0.0000,  0.0000,  0.0000)
  54 H      0.875674    4.739191   19.044666    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498263    1.301186   20.764318    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245585    3.294877   19.981977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421794    5.871688   20.834061    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688020    6.572040   20.951897    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812753    8.682493   20.057411    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011572    8.766955   19.034550    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599847    7.858913   20.432526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974260    8.487487   18.986121    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652979    5.559266   20.268817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531767    7.124573   20.539517    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481236    2.124195   19.998549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892900    4.047141   19.367411    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098594    8.686741   19.947642    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855356    2.196491   21.032439    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021202    6.736977   21.062366    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829617    8.696949   20.003085    ( 0.0000,  0.0000,  0.0000)
  71 O      1.185536    4.457672   19.941481    ( 0.0000,  0.0000,  0.0000)
  72 O      5.029569    6.304382   20.817494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:50  -4.87   +inf  -266.167659    3             
iter:   2  05:00:53  -4.75  -3.32  -266.165362    2             
iter:   3  05:01:56  -5.53  -3.47  -266.161649    2             
iter:   4  05:02:59  -6.46  -4.03  -266.161433    2             
iter:   5  05:04:03  -6.34  -4.22  -266.161314    3             
iter:   6  05:05:06  -7.71  -4.38  -266.161308    2             

Converged after 6 iterations.

Dipole moment: (34.746071, 24.968666, -0.920193) |e|*Ang

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

Kinetic:       -612.679797
Potential:     +459.475019
External:        +0.000000
XC:            -123.607341
Entropy (-ST):   -0.545199
Local:          +10.923410
--------------------------
Free energy:   -266.433908
Extrapolated:  -266.161308

Fermi level: -3.07840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35412    0.23508
  0   295     -3.25658    0.21398
  0   296     -3.21222    0.19805
  0   297     -3.10493    0.14148

  1   294     -3.46632    0.24494
  1   295     -3.35144    0.23470
  1   296     -3.30924    0.22739
  1   297     -3.19357    0.18996



Forces in eV/Ang:
  0 Cu   -0.00179    0.00608    0.04671
  1 Cu    0.00574   -0.00527    0.04899
  2 Cu   -0.00218   -0.00396    0.04131
  3 Cu   -0.00104   -0.00457    0.05207
  4 Cu    0.00215    0.00363   -0.00777
  5 Cu   -0.00322    0.02739   -0.03617
  6 Cu    0.00327   -0.00702   -0.02409
  7 Cu    0.01354    0.02445   -0.01710
  8 Cu    0.00843    0.00639    0.00536
  9 Cu    0.00091    0.00109    0.00400
 10 Cu   -0.00119    0.00077   -0.00470
 11 Cu   -0.00085    0.00299   -0.00028
 12 Cu    0.01045    0.00971   -0.01360
 13 Cu   -0.00140    0.00786    0.01181
 14 Cu   -0.00006    0.04331    0.00562
 15 Cu    0.01772    0.01494    0.02883
 16 Cu   -0.00126    0.00537    0.04623
 17 Cu    0.00363    0.00539    0.04345
 18 Cu   -0.00074    0.00558    0.04642
 19 Cu    0.00838   -0.00219    0.03970
 20 Cu   -0.00133    0.00219   -0.01692
 21 Cu   -0.00917    0.03005   -0.02750
 22 Cu   -0.00746    0.02339   -0.01032
 23 Cu    0.00048   -0.00097    0.00760
 24 Cu    0.00104    0.00349   -0.00442
 25 Cu    0.00000    0.00302   -0.00151
 26 Cu    0.00092    0.00288   -0.00370
 27 Cu    0.00007    0.01108   -0.00928
 28 Cu    0.00011    0.00646   -0.01128
 29 Cu    0.00441    0.00867   -0.00567
 30 Cu    0.00529    0.00053    0.04369
 31 Cu   -0.00325   -0.00540    0.03047
 32 Cu   -0.00872    0.04099    0.07814
 33 Cu   -0.00460    0.00922   -0.03410
 34 Cu   -0.00559    0.00550    0.00359
 35 Cu   -0.00081    0.00132   -0.00455
 36 Cu   -0.00624    0.00805   -0.01217
 37 Cu    0.00651    0.00470   -0.01334
 38 Cu    0.00353    0.00992    0.04147
 39 Cu   -0.01053   -0.00075    0.04065
 40 Cu   -0.00459    0.01342   -0.03231
 41 Cu    0.00688   -0.02368    0.00703
 42 Cu    0.01912    0.02437   -0.03672
 43 Cu   -0.00100    0.00239   -0.00252
 44 Cu   -0.00141    0.00270   -0.00464
 45 Cu   -0.00035   -0.00201   -0.01455
 46 Cu   -0.00385    0.00697   -0.00767
 47 Cu    0.00383    0.00825   -0.00893
 48 H    -0.00594   -0.00564   -0.00163
 49 H    -0.00352   -0.00613   -0.00579
 50 H     0.01617   -0.03384    0.02167
 51 H     0.02617    0.05532    0.08909
 52 H     0.00129   -0.36444   -0.42770
 53 H    -0.01870    0.00176    0.00478
 54 H     0.00976    0.00157    0.00441
 55 H     0.01837   -0.02801    0.00786
 56 H    -0.00621    0.09280    0.04886
 57 H    -0.00594   -0.00519    0.00387
 58 H    -0.00714   -0.00414   -0.00258
 59 H    -0.00348    0.00902   -0.00330
 60 H    -0.01148   -0.00059   -0.00918
 61 H    -0.01031   -0.01625    0.00789
 62 H    -0.00366   -0.01211    0.00557
 63 H    -0.03742   -0.03847    0.02671
 64 H    -0.00355   -0.02180    0.00373
 65 O     0.01602   -0.00932    0.00029
 66 O     0.03089    0.12216    0.12304
 67 O    -0.00774   -0.00796    0.00290
 68 O     0.02954   -0.04247    0.03094
 69 O    -0.01303    0.00321   -0.00368
 70 O    -0.01298   -0.00844   -0.00780
 71 O    -0.02590    0.01173    0.01185
 72 O    -0.00452   -0.01520    0.00061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179898    1.508435   14.210073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450610    3.721396   14.193918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736345    1.502647   14.204612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021775    3.721020   14.197216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322396    4.486349   16.287315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992560    2.290795   16.406367    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736450    4.481181   16.345091    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467326    2.274273   16.362018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735055    5.934013   14.216010    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021440    8.177942   14.190867    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302939    5.947499   14.199901    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587350    8.179487   14.191751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592827    6.717470   16.288318    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297666    8.947493   16.295204    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023938    6.714549   16.281001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284643    1.508195   14.221588    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586295    3.718846   14.189478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149804    4.486161   16.263955    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591244    2.252363   16.283716    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166069    5.950786   14.189837    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449206    8.177863   14.185032    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733473    8.924381   16.271387    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444341    6.708119   16.278461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168106    8.939235   16.275346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289765    1.244084   20.079293    ( 0.0000,  0.0000,  0.0000)
  49 H      7.152702    2.101758   19.064819    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833828    2.134240   20.849712    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918503    4.123194   19.602768    ( 0.0000,  0.0000,  0.0000)
  52 H      3.916670    3.294665   17.531327    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704733    3.571203   20.068882    ( 0.0000,  0.0000,  0.0000)
  54 H      0.877614    4.739139   19.044643    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498621    1.300367   20.763890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246182    3.296658   19.984155    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421603    5.871064   20.834146    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687889    6.571565   20.951712    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812676    8.683301   20.057041    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011057    8.766764   19.033667    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599765    7.858740   20.432444    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974301    8.487452   18.986171    ( 0.0000,  0.0000,  0.0000)
  63 H      4.651778    5.559006   20.269539    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531613    7.124508   20.539438    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480884    2.124228   19.998153    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893060    4.047873   19.368715    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098287    8.686700   19.947776    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855734    2.195477   21.032782    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021494    6.736453   21.062435    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829414    8.696969   20.002409    ( 0.0000,  0.0000,  0.0000)
  71 O      1.186384    4.457217   19.941706    ( 0.0000,  0.0000,  0.0000)
  72 O      5.028939    6.304296   20.817822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:52  -5.00   +inf  -266.165527    3             
iter:   2  05:09:55  -4.89  -3.39  -266.164075    3             
iter:   3  05:10:59  -5.67  -3.54  -266.161559    2             
iter:   4  05:12:02  -6.16  -4.04  -266.161335    3             
iter:   5  05:13:05  -7.00  -4.54  -266.161309    2             
iter:   6  05:14:09  -6.85  -4.34  -266.161287    2             
iter:   7  05:15:12  -7.52  -4.77  -266.161304    2             

Converged after 7 iterations.

Dipole moment: (34.772882, 24.963285, -0.921457) |e|*Ang

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

Kinetic:       -613.088665
Potential:     +459.833781
External:        +0.000000
XC:            -123.562628
Entropy (-ST):   -0.545192
Local:          +10.928803
--------------------------
Free energy:   -266.433900
Extrapolated:  -266.161304

Fermi level: -3.07895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35469    0.23508
  0   295     -3.25699    0.21394
  0   296     -3.21277    0.19805
  0   297     -3.10531    0.14138

  1   294     -3.46690    0.24494
  1   295     -3.35196    0.23469
  1   296     -3.30974    0.22738
  1   297     -3.19422    0.19000



Forces in eV/Ang:
  0 Cu   -0.00171    0.00631    0.04854
  1 Cu    0.00557   -0.00500    0.05059
  2 Cu   -0.00215   -0.00393    0.04307
  3 Cu   -0.00074   -0.00425    0.05384
  4 Cu    0.00185    0.00367   -0.00631
  5 Cu   -0.00327    0.02760   -0.03431
  6 Cu    0.00322   -0.00696   -0.02242
  7 Cu    0.01338    0.02465   -0.01555
  8 Cu    0.00755    0.00627    0.00403
  9 Cu    0.00063    0.00157    0.00403
 10 Cu   -0.00110    0.00063   -0.00505
 11 Cu   -0.00060    0.00316    0.00041
 12 Cu    0.01204    0.00999   -0.00790
 13 Cu   -0.00291    0.00928    0.01737
 14 Cu   -0.00061    0.03808    0.01304
 15 Cu    0.01823    0.01653    0.03382
 16 Cu   -0.00141    0.00535    0.04770
 17 Cu    0.00352    0.00521    0.04510
 18 Cu   -0.00062    0.00531    0.04802
 19 Cu    0.00858   -0.00253    0.04134
 20 Cu   -0.00117    0.00208   -0.01575
 21 Cu   -0.00929    0.03003   -0.02591
 22 Cu   -0.00744    0.02336   -0.00929
 23 Cu    0.00034   -0.00066    0.00787
 24 Cu    0.00024    0.00328   -0.00448
 25 Cu   -0.00049    0.00269   -0.00152
 26 Cu    0.00111    0.00356   -0.00423
 27 Cu    0.00006    0.01099   -0.00247
 28 Cu   -0.00004    0.00627   -0.00539
 29 Cu    0.00440    0.01014   -0.00013
 30 Cu    0.00518    0.00053    0.04543
 31 Cu   -0.00337   -0.00502    0.03235
 32 Cu   -0.00863    0.04124    0.08003
 33 Cu   -0.00436    0.00934   -0.03215
 34 Cu   -0.00519    0.00587    0.00334
 35 Cu   -0.00108    0.00107   -0.00464
 36 Cu   -0.00761    0.00805   -0.00489
 37 Cu    0.00572    0.00507   -0.00679
 38 Cu    0.00357    0.00992    0.04303
 39 Cu   -0.01061   -0.00103    0.04237
 40 Cu   -0.00469    0.01346   -0.03080
 41 Cu    0.00678   -0.02404    0.00902
 42 Cu    0.01915    0.02412   -0.03484
 43 Cu   -0.00071    0.00228   -0.00271
 44 Cu   -0.00109    0.00239   -0.00480
 45 Cu   -0.00040   -0.00307   -0.00933
 46 Cu   -0.00429    0.00828   -0.00224
 47 Cu    0.00348    0.00732   -0.00263
 48 H     0.00190   -0.00947   -0.00257
 49 H    -0.00407   -0.00566    0.00895
 50 H     0.01906   -0.03030    0.02129
 51 H     0.02960    0.04574    0.07833
 52 H     0.00044   -0.36297   -0.43203
 53 H    -0.01615    0.00302    0.00432
 54 H     0.00250    0.00220    0.00515
 55 H     0.01541   -0.02281    0.00767
 56 H    -0.00965    0.07920    0.03814
 57 H    -0.00718    0.00096    0.00350
 58 H    -0.01151   -0.00417   -0.00244
 59 H    -0.00777    0.00443   -0.00111
 60 H    -0.00961   -0.00007   -0.00188
 61 H    -0.00981   -0.01641    0.00778
 62 H    -0.00438   -0.01189    0.00661
 63 H    -0.02938   -0.03389    0.02386
 64 H    -0.00477   -0.01911    0.00278
 65 O    -0.00215    0.00535   -0.02435
 66 O     0.01052    0.08375    0.06744
 67 O    -0.00551   -0.00684   -0.00033
 68 O     0.01900   -0.03866    0.02966
 69 O     0.00185    0.00311   -0.01004
 70 O     0.00335   -0.01346   -0.01852
 71 O    -0.05118    0.01178    0.02733
 72 O     0.01202   -0.02290   -0.01568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179955    1.508599   14.210142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450715    3.721466   14.194359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736283    1.502712   14.204822    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021582    3.721077   14.197613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322273    4.486417   16.287525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992361    2.290921   16.407188    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736379    4.481004   16.346554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467183    2.274251   16.362462    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735031    5.933856   14.216541    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021416    8.177884   14.190891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302863    5.947503   14.200004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587314    8.179600   14.191706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592739    6.717599   16.288161    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297556    8.947621   16.295111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023871    6.714583   16.281225    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284430    1.508357   14.221705    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586213    3.718970   14.189548    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149697    4.486232   16.264087    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591124    2.252436   16.283489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166083    5.950792   14.189905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449142    8.177788   14.185046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733388    8.924360   16.271194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444244    6.708091   16.278681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168017    8.939313   16.275230    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288710    1.243991   20.079475    ( 0.0000,  0.0000,  0.0000)
  49 H      7.153758    2.101899   19.063625    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834107    2.133364   20.849372    ( 0.0000,  0.0000,  0.0000)
  51 H      2.918840    4.124517   19.605069    ( 0.0000,  0.0000,  0.0000)
  52 H      3.917926    3.294818   17.533358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704662    3.571175   20.068659    ( 0.0000,  0.0000,  0.0000)
  54 H      0.879951    4.739079   19.044619    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498998    1.299473   20.763390    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246790    3.298490   19.986504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421360    5.870350   20.834252    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687680    6.570961   20.951516    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812539    8.684199   20.056630    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010440    8.766533   19.032708    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599686    7.858532   20.432354    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974328    8.487406   18.986258    ( 0.0000,  0.0000,  0.0000)
  63 H      4.650428    5.558750   20.270337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531371    7.124461   20.539325    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480394    2.124376   19.997476    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893238    4.048650   19.370056    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097936    8.686656   19.947903    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856160    2.194292   21.033246    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021755    6.735804   21.062429    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829281    8.696953   20.001513    ( 0.0000,  0.0000,  0.0000)
  71 O      1.187234    4.456700   19.942097    ( 0.0000,  0.0000,  0.0000)
  72 O      5.028231    6.304119   20.818126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:05  -5.19   +inf  -266.161765    3             
iter:   2  05:18:08  -6.04  -3.84  -266.161474    3             
iter:   3  05:19:12  -6.57  -3.97  -266.161339    2             
iter:   4  05:20:15  -6.44  -4.13  -266.161236    3             
iter:   5  05:21:19  -6.41  -4.41  -266.161167    3             
iter:   6  05:22:22  -7.06  -4.44  -266.161164    2             
iter:   7  05:23:25  -6.66  -4.53  -266.161213    2             
iter:   8  05:24:29  -7.55  -4.82  -266.161225    2             

Converged after 8 iterations.

Dipole moment: (34.797021, 24.958836, -0.923441) |e|*Ang

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

Kinetic:       -613.169277
Potential:     +459.900326
External:        +0.000000
XC:            -123.548411
Entropy (-ST):   -0.545157
Local:          +10.928716
--------------------------
Free energy:   -266.433803
Extrapolated:  -266.161225

Fermi level: -3.08046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35610    0.23507
  0   295     -3.25848    0.21393
  0   296     -3.21433    0.19807
  0   297     -3.10667    0.14129

  1   294     -3.46849    0.24494
  1   295     -3.35341    0.23469
  1   296     -3.31125    0.22738
  1   297     -3.19585    0.19006



Forces in eV/Ang:
  0 Cu   -0.00194    0.00602    0.04727
  1 Cu    0.00607   -0.00559    0.04958
  2 Cu   -0.00227   -0.00408    0.04146
  3 Cu   -0.00140   -0.00493    0.05262
  4 Cu    0.00197    0.00408   -0.00327
  5 Cu   -0.00313    0.02745   -0.03319
  6 Cu    0.00273   -0.00677   -0.02021
  7 Cu    0.01347    0.02455   -0.01381
  8 Cu    0.00749    0.00573    0.00524
  9 Cu    0.00148    0.00145    0.00489
 10 Cu   -0.00074    0.00159   -0.00326
 11 Cu   -0.00132    0.00312    0.00103
 12 Cu    0.01146    0.01069   -0.00628
 13 Cu   -0.00309    0.00751    0.01853
 14 Cu   -0.00119    0.03909    0.01273
 15 Cu    0.01766    0.01497    0.03579
 16 Cu   -0.00099    0.00535    0.04686
 17 Cu    0.00383    0.00576    0.04350
 18 Cu   -0.00088    0.00581    0.04741
 19 Cu    0.00843   -0.00186    0.04048
 20 Cu   -0.00137    0.00208   -0.01446
 21 Cu   -0.00990    0.03005   -0.02276
 22 Cu   -0.00756    0.02344   -0.00775
 23 Cu    0.00049   -0.00132    0.00743
 24 Cu    0.00073    0.00342   -0.00322
 25 Cu   -0.00051    0.00299   -0.00055
 26 Cu    0.00055    0.00310   -0.00204
 27 Cu    0.00010    0.01213    0.00181
 28 Cu    0.00088    0.00545   -0.00176
 29 Cu    0.00530    0.01042    0.00217
 30 Cu    0.00553    0.00057    0.04398
 31 Cu   -0.00323   -0.00565    0.03097
 32 Cu   -0.00898    0.04140    0.08048
 33 Cu   -0.00414    0.00979   -0.03037
 34 Cu   -0.00545    0.00511    0.00420
 35 Cu   -0.00108    0.00132   -0.00412
 36 Cu   -0.00603    0.00843   -0.00235
 37 Cu    0.00660    0.00382   -0.00279
 38 Cu    0.00341    0.00997    0.04196
 39 Cu   -0.01078   -0.00042    0.04110
 40 Cu   -0.00461    0.01332   -0.03016
 41 Cu    0.00682   -0.02479    0.01047
 42 Cu    0.01985    0.02416   -0.03203
 43 Cu   -0.00095    0.00236   -0.00152
 44 Cu   -0.00104    0.00254   -0.00328
 45 Cu   -0.00055   -0.00197   -0.00478
 46 Cu   -0.00507    0.00841    0.00077
 47 Cu    0.00276    0.00701    0.00206
 48 H     0.00316   -0.00812   -0.00313
 49 H    -0.00552   -0.00571    0.00826
 50 H     0.01946   -0.02997    0.02095
 51 H     0.03166    0.04294    0.07643
 52 H     0.00045   -0.36133   -0.43357
 53 H    -0.01560   -0.00002    0.00475
 54 H     0.00329    0.00131    0.00718
 55 H     0.01476   -0.02117    0.00713
 56 H    -0.01116    0.07451    0.03428
 57 H    -0.00798    0.00314    0.00404
 58 H    -0.01219   -0.00429   -0.00156
 59 H    -0.00598    0.00261   -0.00040
 60 H    -0.00892    0.00029   -0.00319
 61 H    -0.00949   -0.01590    0.00793
 62 H    -0.00498   -0.01188    0.00668
 63 H    -0.02859   -0.03459    0.02247
 64 H    -0.00509   -0.01950    0.00338
 65 O     0.00305    0.00220   -0.01859
 66 O     0.01368    0.08630    0.07007
 67 O    -0.00511   -0.00668    0.00045
 68 O     0.01883   -0.03794    0.02882
 69 O     0.00188    0.00163   -0.01065
 70 O    -0.00030   -0.01301   -0.01282
 71 O    -0.04867    0.01705    0.02479
 72 O     0.00963   -0.02042   -0.01399

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.180006    1.508779   14.210202    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450838    3.721546   14.194867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736216    1.502803   14.205069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021355    3.721140   14.198078    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322134    4.486501   16.287819    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992126    2.291054   16.408182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736283    4.480763   16.348276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466994    2.274203   16.363009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734999    5.933672   14.217125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021383    8.177816   14.190918    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302774    5.947509   14.200121    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587264    8.179730   14.191663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592638    6.717764   16.288076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297439    8.947749   16.295074    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023804    6.714640   16.281535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284188    1.508536   14.221823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586112    3.719116   14.189614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149577    4.486315   16.264309    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590991    2.252514   16.283318    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166088    5.950802   14.189979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449071    8.177701   14.185063    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733281    8.924347   16.271061    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444109    6.708072   16.278996    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167898    8.939383   16.275191    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287579    1.243860   20.079658    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155010    2.102067   19.062361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834499    2.132335   20.849045    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919314    4.125880   19.607577    ( 0.0000,  0.0000,  0.0000)
  52 H      3.919436    3.295058   17.535639    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704683    3.571108   20.068410    ( 0.0000,  0.0000,  0.0000)
  54 H      0.882753    4.739001   19.044619    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499388    1.298519   20.762826    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247389    3.300292   19.988954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421048    5.869558   20.834390    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687368    6.570203   20.951321    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812354    8.685167   20.056185    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009715    8.766262   19.031652    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599615    7.858290   20.432258    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974331    8.487344   18.986388    ( 0.0000,  0.0000,  0.0000)
  63 H      4.648929    5.558491   20.271188    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531017    7.124426   20.539178    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479818    2.124619   19.996547    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893478    4.049506   19.371446    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097538    8.686608   19.948033    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856644    2.192930   21.033848    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021978    6.734987   21.062330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829184    8.696903   20.000439    ( 0.0000,  0.0000,  0.0000)
  71 O      1.188131    4.456177   19.942643    ( 0.0000,  0.0000,  0.0000)
  72 O      5.027396    6.303862   20.818423    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:23  -4.88   +inf  -266.162530    3             
iter:   2  05:27:26  -5.50  -3.63  -266.161706    3             
iter:   3  05:28:29  -6.15  -3.77  -266.161033    2             
iter:   4  05:29:33  -6.29  -4.09  -266.160964    3             
iter:   5  05:30:36  -6.04  -4.28  -266.160998    2             
iter:   6  05:31:39  -7.14  -4.47  -266.160961    2             
iter:   7  05:32:43  -6.44  -4.56  -266.160929    2             
iter:   8  05:33:46  -7.98  -4.77  -266.160925    2             

Converged after 8 iterations.

Dipole moment: (34.819848, 24.955714, -0.923341) |e|*Ang

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

Kinetic:       -613.179758
Potential:     +459.904445
External:        +0.000000
XC:            -123.540521
Entropy (-ST):   -0.545277
Local:          +10.927548
--------------------------
Free energy:   -266.433564
Extrapolated:  -266.160925

Fermi level: -3.08037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35604    0.23507
  0   295     -3.25830    0.21390
  0   296     -3.21435    0.19811
  0   297     -3.10656    0.14128

  1   294     -3.46853    0.24495
  1   295     -3.35323    0.23467
  1   296     -3.31111    0.22737
  1   297     -3.19580    0.19007



Forces in eV/Ang:
  0 Cu   -0.00172    0.00635    0.04876
  1 Cu    0.00546   -0.00487    0.05060
  2 Cu   -0.00206   -0.00397    0.04335
  3 Cu   -0.00055   -0.00412    0.05409
  4 Cu    0.00160    0.00384   -0.00459
  5 Cu   -0.00307    0.02764   -0.03360
  6 Cu    0.00267   -0.00654   -0.02129
  7 Cu    0.01299    0.02470   -0.01489
  8 Cu    0.00650    0.00522    0.00373
  9 Cu   -0.00044    0.00134    0.00307
 10 Cu   -0.00085    0.00016   -0.00512
 11 Cu    0.00064    0.00287    0.00006
 12 Cu    0.01255    0.01017   -0.00713
 13 Cu   -0.00237    0.00863    0.01573
 14 Cu   -0.00092    0.03900    0.00936
 15 Cu    0.01750    0.01584    0.03227
 16 Cu   -0.00147    0.00536    0.04771
 17 Cu    0.00349    0.00512    0.04515
 18 Cu   -0.00057    0.00521    0.04811
 19 Cu    0.00865   -0.00272    0.04146
 20 Cu   -0.00120    0.00195   -0.01586
 21 Cu   -0.00974    0.02990   -0.02410
 22 Cu   -0.00750    0.02355   -0.00926
 23 Cu    0.00024    0.00022    0.00632
 24 Cu   -0.00039    0.00350   -0.00377
 25 Cu   -0.00022    0.00279   -0.00134
 26 Cu    0.00113    0.00370   -0.00360
 27 Cu    0.00025    0.01027   -0.00012
 28 Cu   -0.00009    0.00553   -0.00465
 29 Cu    0.00433    0.01023    0.00030
 30 Cu    0.00510    0.00051    0.04563
 31 Cu   -0.00344   -0.00479    0.03266
 32 Cu   -0.00871    0.04178    0.08051
 33 Cu   -0.00382    0.00999   -0.03077
 34 Cu   -0.00401    0.00510    0.00339
 35 Cu   -0.00102    0.00061   -0.00458
 36 Cu   -0.00761    0.00799   -0.00381
 37 Cu    0.00603    0.00521   -0.00579
 38 Cu    0.00359    0.00997    0.04317
 39 Cu   -0.01063   -0.00113    0.04261
 40 Cu   -0.00479    0.01345   -0.03097
 41 Cu    0.00668   -0.02490    0.01047
 42 Cu    0.01958    0.02378   -0.03280
 43 Cu   -0.00107    0.00250   -0.00258
 44 Cu   -0.00052    0.00268   -0.00425
 45 Cu   -0.00038   -0.00291   -0.00774
 46 Cu   -0.00405    0.00837   -0.00193
 47 Cu    0.00364    0.00655   -0.00158
 48 H     0.00202   -0.00338   -0.00484
 49 H    -0.01068   -0.00538   -0.00474
 50 H     0.01686   -0.02954    0.02033
 51 H     0.03181    0.04058    0.07427
 52 H     0.00121   -0.35972   -0.43532
 53 H    -0.01584   -0.00271    0.00447
 54 H     0.00424    0.00019    0.00832
 55 H     0.01411   -0.02083    0.00589
 56 H    -0.01208    0.07132    0.02889
 57 H    -0.00623   -0.00036    0.00269
 58 H    -0.00934   -0.00417   -0.00094
 59 H    -0.00176    0.00085   -0.00046
 60 H    -0.00719    0.00072   -0.01067
 61 H    -0.00954   -0.01632    0.00801
 62 H    -0.00593   -0.01243    0.00436
 63 H    -0.02837   -0.03705    0.01938
 64 H    -0.00339   -0.02256    0.00427
 65 O     0.01267   -0.00421   -0.00316
 66 O     0.01682    0.08152    0.07422
 67 O    -0.00452   -0.00631    0.00286
 68 O     0.02061   -0.03558    0.02552
 69 O    -0.00513    0.00568   -0.01139
 70 O    -0.00752   -0.01322   -0.00363
 71 O    -0.04976    0.02144    0.02323
 72 O     0.01110   -0.01212   -0.01364

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.180032    1.508969   14.210224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450950    3.721637   14.195427    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736139    1.502904   14.205330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021116    3.721206   14.198608    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321992    4.486596   16.288199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991858    2.291209   16.409336    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736162    4.480443   16.350251    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466747    2.274134   16.363620    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734956    5.933479   14.217752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021320    8.177738   14.190939    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302674    5.947512   14.200240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587205    8.179892   14.191597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592521    6.717945   16.288052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297296    8.947877   16.295062    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023721    6.714721   16.281919    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283933    1.508735   14.221925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585987    3.719276   14.189664    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149416    4.486405   16.264617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590835    2.252621   16.283170    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166077    5.950817   14.190042    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448997    8.177600   14.185067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733151    8.924327   16.270955    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443942    6.708063   16.279382    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167755    8.939432   16.275189    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286348    1.243759   20.079812    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156414    2.102271   19.060810    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835004    2.131115   20.848771    ( 0.0000,  0.0000,  0.0000)
  51 H      2.919964    4.127232   19.610245    ( 0.0000,  0.0000,  0.0000)
  52 H      3.921272    3.295428   17.538164    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704832    3.570952   20.068130    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886148    4.738884   19.044673    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499790    1.297497   20.762207    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247953    3.301970   19.991383    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420680    5.868607   20.834548    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686970    6.569247   20.951142    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812178    8.686184   20.055700    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008886    8.765949   19.030355    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599555    7.858002   20.432160    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974283    8.487247   18.986533    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647257    5.558183   20.272027    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530539    7.124349   20.539003    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479304    2.124881   19.995556    ( 0.0000,  0.0000,  0.0000)
  66 O      3.893855    4.050379   19.372929    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097097    8.686561   19.948206    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857234    2.191393   21.034585    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022271    6.734021   21.062103    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829016    8.696805   19.999302    ( 0.0000,  0.0000,  0.0000)
  71 O      1.189098    4.455711   19.943351    ( 0.0000,  0.0000,  0.0000)
  72 O      5.026411    6.303638   20.818723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:27  -4.95   +inf  -266.161412    3             
iter:   2  05:36:30  -5.96  -3.76  -266.160853    3             
iter:   3  05:37:34  -6.31  -3.91  -266.160700    3             
iter:   4  05:38:37  -6.30  -4.06  -266.160559    3             
iter:   5  05:39:40  -6.08  -4.26  -266.160479    3             
iter:   6  05:40:44  -6.81  -4.41  -266.160461    2             
iter:   7  05:41:47  -6.41  -4.45  -266.160506    2             
iter:   8  05:42:51  -7.42  -4.65  -266.160520    2             

Converged after 8 iterations.

Dipole moment: (34.849848, 24.953285, -0.925072) |e|*Ang

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

Kinetic:       -613.273731
Potential:     +459.979365
External:        +0.000000
XC:            -123.520013
Entropy (-ST):   -0.545269
Local:          +10.926492
--------------------------
Free energy:   -266.433155
Extrapolated:  -266.160520

Fermi level: -3.08192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35753    0.23506
  0   295     -3.25996    0.21394
  0   296     -3.21603    0.19817
  0   297     -3.10803    0.14123

  1   294     -3.47022    0.24496
  1   295     -3.35470    0.23466
  1   296     -3.31273    0.22739
  1   297     -3.19747    0.19013



Forces in eV/Ang:
  0 Cu   -0.00210    0.00585    0.04618
  1 Cu    0.00641   -0.00585    0.04879
  2 Cu   -0.00240   -0.00418    0.04006
  3 Cu   -0.00177   -0.00522    0.05175
  4 Cu    0.00190    0.00475   -0.00018
  5 Cu   -0.00284    0.02759   -0.03241
  6 Cu    0.00178   -0.00619   -0.01841
  7 Cu    0.01323    0.02476   -0.01274
  8 Cu    0.00701    0.00484    0.00608
  9 Cu    0.00132    0.00119    0.00468
 10 Cu   -0.00043    0.00221   -0.00232
 11 Cu   -0.00110    0.00295    0.00090
 12 Cu    0.01110    0.01069   -0.00864
 13 Cu   -0.00338    0.00676    0.01476
 14 Cu   -0.00191    0.04010    0.00459
 15 Cu    0.01749    0.01436    0.03197
 16 Cu   -0.00076    0.00527    0.04618
 17 Cu    0.00404    0.00614    0.04218
 18 Cu   -0.00103    0.00598    0.04700
 19 Cu    0.00837   -0.00156    0.03972
 20 Cu   -0.00157    0.00184   -0.01426
 21 Cu   -0.01076    0.02967   -0.01960
 22 Cu   -0.00773    0.02361   -0.00725
 23 Cu    0.00050   -0.00166    0.00616
 24 Cu    0.00075    0.00375   -0.00221
 25 Cu   -0.00036    0.00309    0.00018
 26 Cu    0.00027    0.00256   -0.00036
 27 Cu    0.00027    0.01170    0.00140
 28 Cu    0.00125    0.00513   -0.00284
 29 Cu    0.00549    0.00987   -0.00063
 30 Cu    0.00584    0.00064    0.04275
 31 Cu   -0.00321   -0.00593    0.02983
 32 Cu   -0.00939    0.04207    0.08057
 33 Cu   -0.00347    0.01078   -0.02856
 34 Cu   -0.00494    0.00429    0.00492
 35 Cu   -0.00087    0.00120   -0.00354
 36 Cu   -0.00472    0.00816   -0.00456
 37 Cu    0.00726    0.00333   -0.00320
 38 Cu    0.00334    0.00998    0.04110
 39 Cu   -0.01093   -0.00013    0.04012
 40 Cu   -0.00470    0.01309   -0.03045
 41 Cu    0.00684   -0.02620    0.01208
 42 Cu    0.02074    0.02365   -0.02894
 43 Cu   -0.00129    0.00228   -0.00056
 44 Cu   -0.00079    0.00299   -0.00209
 45 Cu   -0.00059   -0.00064   -0.00490
 46 Cu   -0.00508    0.00776   -0.00187
 47 Cu    0.00259    0.00688    0.00121
 48 H     0.00268   -0.00023   -0.00618
 49 H    -0.01345   -0.00540   -0.00831
 50 H     0.01326   -0.02874    0.02008
 51 H     0.03047    0.03848    0.07204
 52 H     0.00126   -0.35830   -0.43702
 53 H    -0.01492   -0.00340    0.00431
 54 H     0.00299    0.00022    0.00704
 55 H     0.01345   -0.02094    0.00523
 56 H    -0.01189    0.06769    0.02383
 57 H    -0.00390   -0.00400    0.00133
 58 H    -0.00553   -0.00335    0.00007
 59 H     0.00067   -0.00146    0.00015
 60 H    -0.00680    0.00088   -0.00931
 61 H    -0.00925   -0.01591    0.00810
 62 H    -0.00668   -0.01229    0.00416
 63 H    -0.02690   -0.03801    0.01776
 64 H    -0.00327   -0.02329    0.00494
 65 O     0.01904   -0.00833    0.00516
 66 O     0.02001    0.07924    0.07877
 67 O    -0.00420   -0.00657    0.00397
 68 O     0.02305   -0.03307    0.02185
 69 O    -0.01243    0.00970   -0.00916
 70 O    -0.01048   -0.01183   -0.00084
 71 O    -0.04538    0.02183    0.02517
 72 O     0.00897   -0.01059   -0.01234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.180039    1.509162   14.210242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451080    3.721736   14.196064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736060    1.503053   14.205650    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020834    3.721277   14.199216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321823    4.486709   16.288642    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991538    2.291355   16.410634    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735995    4.480061   16.352389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466437    2.274014   16.364284    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734901    5.933245   14.218414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.177654   14.190978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302559    5.947519   14.200387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587122    8.180064   14.191562    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592386    6.718165   16.288119    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297150    8.947995   16.295104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023642    6.714823   16.282359    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283651    1.508939   14.222031    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585839    3.719460   14.189713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149259    4.486505   16.265002    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590678    2.252723   16.283088    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166044    5.950832   14.190126    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448916    8.177492   14.185092    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732990    8.924339   16.270927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443722    6.708053   16.279839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167567    8.939464   16.275274    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285036    1.243755   20.079904    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157920    2.102510   19.058883    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835581    2.129694   20.848605    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920787    4.128506   19.612979    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923464    3.295949   17.540864    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705164    3.570692   20.067819    ( 0.0000,  0.0000,  0.0000)
  54 H      0.890169    4.738728   19.044771    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500204    1.296404   20.761567    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248478    3.303411   19.993630    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420294    5.867405   20.834706    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686541    6.568081   20.951006    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812059    8.687199   20.055187    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007953    8.765593   19.028821    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599511    7.857669   20.432064    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974163    8.487108   18.986692    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645433    5.557797   20.272792    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529919    7.124198   20.538806    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478993    2.125088   19.994661    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894454    4.051223   19.374552    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096617    8.686511   19.948445    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857985    2.189731   21.035405    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022777    6.732961   21.061779    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828715    8.696679   19.998164    ( 0.0000,  0.0000,  0.0000)
  71 O      1.190250    4.455313   19.944259    ( 0.0000,  0.0000,  0.0000)
  72 O      5.025213    6.303475   20.819048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:45  -4.69   +inf  -266.162174    3             
iter:   2  05:45:48  -5.39  -3.58  -266.160994    3             
iter:   3  05:46:51  -6.06  -3.70  -266.160110    2             
iter:   4  05:47:54  -5.86  -4.00  -266.159908    3             
iter:   5  05:48:58  -5.88  -4.20  -266.159933    2             
iter:   6  05:50:01  -6.76  -4.34  -266.159861    3             
iter:   7  05:51:04  -6.38  -4.46  -266.159848    2             
iter:   8  05:52:08  -8.09  -4.66  -266.159842    2             

Converged after 8 iterations.

Dipole moment: (34.898147, 24.951965, -0.925525) |e|*Ang

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

Kinetic:       -613.422844
Potential:     +460.101302
External:        +0.000000
XC:            -123.489667
Entropy (-ST):   -0.545401
Local:          +10.924068
--------------------------
Free energy:   -266.432542
Extrapolated:  -266.159842

Fermi level: -3.08219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35777    0.23506
  0   295     -3.26015    0.21391
  0   296     -3.21648    0.19824
  0   297     -3.10829    0.14122

  1   294     -3.47067    0.24497
  1   295     -3.35484    0.23464
  1   296     -3.31295    0.22738
  1   297     -3.19778    0.19015



Forces in eV/Ang:
  0 Cu   -0.00179    0.00626    0.04848
  1 Cu    0.00544   -0.00476    0.05041
  2 Cu   -0.00199   -0.00404    0.04296
  3 Cu   -0.00049   -0.00403    0.05390
  4 Cu    0.00139    0.00443   -0.00148
  5 Cu   -0.00258    0.02780   -0.03243
  6 Cu    0.00154   -0.00583   -0.01931
  7 Cu    0.01234    0.02495   -0.01361
  8 Cu    0.00600    0.00432    0.00454
  9 Cu   -0.00116    0.00121    0.00252
 10 Cu   -0.00066   -0.00007   -0.00468
 11 Cu    0.00143    0.00275   -0.00035
 12 Cu    0.01253    0.00963   -0.00917
 13 Cu   -0.00176    0.00795    0.01181
 14 Cu   -0.00169    0.04095   -0.00029
 15 Cu    0.01712    0.01566    0.02773
 16 Cu   -0.00150    0.00532    0.04748
 17 Cu    0.00355    0.00511    0.04450
 18 Cu   -0.00058    0.00522    0.04807
 19 Cu    0.00859   -0.00285    0.04123
 20 Cu   -0.00148    0.00167   -0.01551
 21 Cu   -0.01063    0.02939   -0.02093
 22 Cu   -0.00766    0.02368   -0.00883
 23 Cu    0.00008    0.00049    0.00565
 24 Cu   -0.00093    0.00388   -0.00265
 25 Cu   -0.00021    0.00276   -0.00037
 26 Cu    0.00116    0.00311   -0.00227
 27 Cu    0.00034    0.00881   -0.00156
 28 Cu   -0.00050    0.00614   -0.00613
 29 Cu    0.00354    0.00937   -0.00313
 30 Cu    0.00511    0.00051    0.04519
 31 Cu   -0.00349   -0.00464    0.03230
 32 Cu   -0.00898    0.04250    0.08098
 33 Cu   -0.00293    0.01107   -0.02876
 34 Cu   -0.00332    0.00447    0.00442
 35 Cu   -0.00079    0.00023   -0.00340
 36 Cu   -0.00690    0.00731   -0.00619
 37 Cu    0.00597    0.00534   -0.00515
 38 Cu    0.00365    0.01003    0.04276
 39 Cu   -0.01061   -0.00117    0.04235
 40 Cu   -0.00470    0.01328   -0.03082
 41 Cu    0.00657   -0.02621    0.01244
 42 Cu    0.02046    0.02313   -0.02943
 43 Cu   -0.00106    0.00243   -0.00146
 44 Cu    0.00002    0.00310   -0.00314
 45 Cu   -0.00006   -0.00213   -0.00844
 46 Cu   -0.00296    0.00731   -0.00557
 47 Cu    0.00392    0.00687   -0.00353
 48 H     0.00809   -0.00513   -0.00684
 49 H    -0.00956   -0.00414    0.00576
 50 H     0.01267   -0.02812    0.01862
 51 H     0.03017    0.03657    0.06917
 52 H     0.00237   -0.35677   -0.43843
 53 H    -0.01250    0.00017    0.00330
 54 H     0.00169    0.00044    0.00460
 55 H     0.01390   -0.02000    0.00470
 56 H    -0.00872    0.06189    0.02111
 57 H    -0.00542   -0.00152    0.00094
 58 H    -0.00759   -0.00324   -0.00043
 59 H    -0.00406   -0.00372    0.00062
 60 H    -0.00811    0.00011    0.00041
 61 H    -0.00967   -0.01556    0.00770
 62 H    -0.00719   -0.01199    0.00604
 63 H    -0.02291   -0.03441    0.01915
 64 H    -0.00498   -0.02041    0.00376
 65 O     0.01068   -0.00236   -0.01103
 66 O     0.01983    0.07436    0.07806
 67 O    -0.00422   -0.00984    0.00073
 68 O     0.02089   -0.03116    0.01560
 69 O    -0.00962    0.00758   -0.00998
 70 O    -0.00322   -0.00904   -0.01153
 71 O    -0.04875    0.01752    0.02855
 72 O     0.01130   -0.01679   -0.01600

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179999    1.509345   14.210215    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451174    3.721844   14.196739    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735971    1.503207   14.205983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020555    3.721347   14.199884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321652    4.486822   16.289137    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991193    2.291515   16.412020    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735778    4.479630   16.354576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466043    2.273858   16.364901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734824    5.933012   14.219096    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021114    8.177567   14.191023    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302430    5.947520   14.200549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587029    8.180260   14.191520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592231    6.718368   16.288232    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296963    8.948121   16.295134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023524    6.714937   16.282801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283370    1.509152   14.222126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585665    3.719650   14.189756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149060    4.486596   16.265433    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590492    2.252864   16.283040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165988    5.950850   14.190210    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448843    8.177378   14.185116    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732806    8.924358   16.270910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443480    6.708032   16.280291    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167353    8.939471   16.275357    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283771    1.243769   20.079898    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159620    2.102817   19.056829    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836248    2.128031   20.848611    ( 0.0000,  0.0000,  0.0000)
  51 H      2.921820    4.129603   19.615639    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926113    3.296656   17.543648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705809    3.570383   20.067455    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894920    4.738535   19.044877    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500658    1.295248   20.760965    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249023    3.304394   19.995506    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419854    5.865942   20.834859    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686025    6.566644   20.950922    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811910    8.688142   20.054656    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006868    8.765172   19.027230    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599476    7.857290   20.431967    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973938    8.486915   18.986914    ( 0.0000,  0.0000,  0.0000)
  63 H      4.643531    5.557395   20.273465    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529066    7.124008   20.538554    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478765    2.125360   19.993534    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895346    4.051910   19.376283    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096096    8.686378   19.948692    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858890    2.187991   21.036166    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023491    6.731729   21.061315    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828413    8.696583   19.996795    ( 0.0000,  0.0000,  0.0000)
  71 O      1.191594    4.454908   19.945477    ( 0.0000,  0.0000,  0.0000)
  72 O      5.023790    6.303229   20.819315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:03  -4.80   +inf  -266.160508    3             
iter:   2  05:55:06  -5.62  -3.64  -266.159684    3             
iter:   3  05:56:10  -6.15  -3.75  -266.159299    3             
iter:   4  05:57:13  -6.11  -3.95  -266.159095    3             
iter:   5  05:58:16  -6.00  -4.17  -266.158981    3             
iter:   6  05:59:20  -6.67  -4.30  -266.158965    3             
iter:   7  06:00:23  -6.23  -4.35  -266.159046    2             
iter:   8  06:01:26  -7.32  -4.60  -266.159042    2             
iter:   9  06:02:30  -6.61  -4.58  -266.158969    2             
iter:  10  06:03:33  -7.91  -4.81  -266.158977    2             

Converged after 10 iterations.

Dipole moment: (34.964987, 24.949520, -0.927717) |e|*Ang

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

Kinetic:       -613.330112
Potential:     +460.004371
External:        +0.000000
XC:            -123.487738
Entropy (-ST):   -0.545461
Local:          +10.927233
--------------------------
Free energy:   -266.431708
Extrapolated:  -266.158977

Fermi level: -3.08392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35943    0.23505
  0   295     -3.26191    0.21392
  0   296     -3.21835    0.19830
  0   297     -3.10997    0.14119

  1   294     -3.47258    0.24497
  1   295     -3.35649    0.23463
  1   296     -3.31471    0.22738
  1   297     -3.19962    0.19020



Forces in eV/Ang:
  0 Cu   -0.00186    0.00633    0.04845
  1 Cu    0.00553   -0.00474    0.05031
  2 Cu   -0.00190   -0.00404    0.04291
  3 Cu   -0.00055   -0.00407    0.05385
  4 Cu    0.00131    0.00457   -0.00018
  5 Cu   -0.00239    0.02783   -0.03183
  6 Cu    0.00107   -0.00549   -0.01864
  7 Cu    0.01215    0.02502   -0.01305
  8 Cu    0.00584    0.00380    0.00494
  9 Cu   -0.00214    0.00082    0.00135
 10 Cu   -0.00099   -0.00052   -0.00516
 11 Cu    0.00215    0.00281   -0.00132
 12 Cu    0.01160    0.00974   -0.00765
 13 Cu   -0.00032    0.00700    0.01343
 14 Cu   -0.00113    0.04429   -0.00051
 15 Cu    0.01523    0.01356    0.02860
 16 Cu   -0.00144    0.00520    0.04751
 17 Cu    0.00365    0.00505    0.04457
 18 Cu   -0.00062    0.00524    0.04805
 19 Cu    0.00848   -0.00281    0.04122
 20 Cu   -0.00138    0.00155   -0.01510
 21 Cu   -0.01075    0.02920   -0.01953
 22 Cu   -0.00781    0.02390   -0.00860
 23 Cu    0.00010    0.00056    0.00559
 24 Cu   -0.00050    0.00423   -0.00291
 25 Cu    0.00023    0.00313   -0.00039
 26 Cu    0.00109    0.00252   -0.00230
 27 Cu    0.00002    0.00852    0.00051
 28 Cu   -0.00083    0.00695   -0.00330
 29 Cu    0.00241    0.00813   -0.00038
 30 Cu    0.00510    0.00059    0.04519
 31 Cu   -0.00350   -0.00461    0.03220
 32 Cu   -0.00924    0.04265    0.08092
 33 Cu   -0.00265    0.01166   -0.02783
 34 Cu   -0.00305    0.00408    0.00474
 35 Cu   -0.00054    0.00013   -0.00316
 36 Cu   -0.00660    0.00757   -0.00443
 37 Cu    0.00581    0.00470   -0.00230
 38 Cu    0.00363    0.00996    0.04274
 39 Cu   -0.01061   -0.00114    0.04224
 40 Cu   -0.00496    0.01320   -0.03069
 41 Cu    0.00650   -0.02670    0.01300
 42 Cu    0.02052    0.02291   -0.02822
 43 Cu   -0.00176    0.00259   -0.00149
 44 Cu   -0.00050    0.00382   -0.00297
 45 Cu   -0.00039   -0.00231   -0.00454
 46 Cu   -0.00163    0.00662   -0.00246
 47 Cu    0.00428    0.00777   -0.00079
 48 H     0.01413   -0.00804   -0.00692
 49 H    -0.00956   -0.00417    0.01837
 50 H     0.01511   -0.02590    0.01678
 51 H     0.02992    0.03369    0.06467
 52 H     0.00255   -0.35520   -0.44106
 53 H    -0.01151    0.00154    0.00381
 54 H    -0.00325    0.00028    0.00738
 55 H     0.01389   -0.01835    0.00577
 56 H    -0.00369    0.05300    0.02138
 57 H    -0.00836    0.00665    0.00189
 58 H    -0.01220   -0.00163   -0.00074
 59 H    -0.00632   -0.00706    0.00218
 60 H    -0.00703    0.00048    0.00469
 61 H    -0.01021   -0.01426    0.00792
 62 H    -0.00750   -0.01169    0.00651
 63 H    -0.01899   -0.03378    0.01822
 64 H    -0.00572   -0.01831    0.00382
 65 O     0.00613    0.00062   -0.01614
 66 O     0.01165    0.07443    0.07132
 67 O    -0.00222   -0.00964    0.00281
 68 O     0.01314   -0.02966    0.01274
 69 O     0.00148    0.00361   -0.00814
 70 O     0.00105   -0.00817   -0.00750
 71 O    -0.04858    0.01635    0.02959
 72 O     0.01158   -0.02002   -0.01648

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179904    1.509499   14.210144    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451201    3.721952   14.197414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735866    1.503355   14.206310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020302    3.721418   14.200580    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321459    4.486934   16.289714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990857    2.291666   16.413517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735520    4.479241   16.356753    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465515    2.273612   16.365466    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734720    5.932786   14.219784    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020933    8.177487   14.191065    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302294    5.947525   14.200721    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586921    8.180464   14.191463    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592046    6.718541   16.288440    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296720    8.948274   16.295214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023334    6.715036   16.283300    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283102    1.509360   14.222207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585469    3.719840   14.189793    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148819    4.486683   16.265946    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590270    2.253026   16.283095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165889    5.950873   14.190289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448768    8.177277   14.185139    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732588    8.924375   16.270997    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443249    6.707983   16.280802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167122    8.939471   16.275500    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282744    1.243737   20.079777    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161512    2.103196   19.055002    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837085    2.126155   20.848837    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923094    4.130387   19.618000    ( 0.0000,  0.0000,  0.0000)
  52 H      3.929261    3.297554   17.546334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706873    3.570058   20.067050    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900336    4.738306   19.045064    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501180    1.294064   20.760514    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249720    3.304624   19.996904    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419277    5.864395   20.835040    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685291    6.564933   20.950894    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811674    8.688901   20.054156    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005648    8.764694   19.025719    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599440    7.856894   20.431877    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973585    8.486657   18.987221    ( 0.0000,  0.0000,  0.0000)
  63 H      4.641662    5.556991   20.273980    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527919    7.123814   20.538239    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478522    2.125786   19.992018    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896383    4.052401   19.377906    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095585    8.686150   19.948998    ( 0.0000,  0.0000,  0.0000)
  68 O      4.859773    2.186251   21.036736    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024153    6.730190   21.060736    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828230    8.696542   19.995275    ( 0.0000,  0.0000,  0.0000)
  71 O      1.193189    4.454466   19.947058    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022122    6.302781   20.819487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:14  -4.83   +inf  -266.158855    3             
iter:   2  06:06:17  -5.88  -3.68  -266.158274    3             
iter:   3  06:07:20  -6.15  -3.85  -266.158210    3             
iter:   4  06:08:24  -6.51  -3.96  -266.158049    3             
iter:   5  06:09:27  -6.08  -4.16  -266.157912    3             
iter:   6  06:10:31  -6.77  -4.23  -266.157904    3             
iter:   7  06:11:34  -6.48  -4.37  -266.157966    3             
iter:   8  06:12:37  -7.79  -4.60  -266.157962    2             

Converged after 8 iterations.

Dipole moment: (35.031520, 24.945976, -0.929770) |e|*Ang

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

Kinetic:       -613.614335
Potential:     +460.252748
External:        +0.000000
XC:            -123.449590
Entropy (-ST):   -0.545462
Local:          +10.925947
--------------------------
Free energy:   -266.430693
Extrapolated:  -266.157962

Fermi level: -3.08530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36065    0.23503
  0   295     -3.26337    0.21395
  0   296     -3.21994    0.19838
  0   297     -3.11128    0.14115

  1   294     -3.47408    0.24498
  1   295     -3.35774    0.23461
  1   296     -3.31617    0.22740
  1   297     -3.20112    0.19025



Forces in eV/Ang:
  0 Cu   -0.00220    0.00582    0.04816
  1 Cu    0.00649   -0.00581    0.05078
  2 Cu   -0.00255   -0.00434    0.04201
  3 Cu   -0.00174   -0.00515    0.05391
  4 Cu    0.00140    0.00536    0.00449
  5 Cu   -0.00242    0.02768   -0.03040
  6 Cu    0.00041   -0.00517   -0.01572
  7 Cu    0.01250    0.02489   -0.01086
  8 Cu    0.00593    0.00315    0.00710
  9 Cu   -0.00090    0.00058    0.00154
 10 Cu   -0.00040    0.00069   -0.00315
 11 Cu    0.00119    0.00257   -0.00177
 12 Cu    0.01122    0.01019   -0.00819
 13 Cu   -0.00102    0.00517    0.01076
 14 Cu   -0.00232    0.04498   -0.00532
 15 Cu    0.01597    0.01307    0.02764
 16 Cu   -0.00063    0.00525    0.04836
 17 Cu    0.00416    0.00630    0.04418
 18 Cu   -0.00107    0.00586    0.04913
 19 Cu    0.00856   -0.00162    0.04180
 20 Cu   -0.00128    0.00146   -0.01344
 21 Cu   -0.01127    0.02911   -0.01503
 22 Cu   -0.00800    0.02436   -0.00667
 23 Cu    0.00046   -0.00028    0.00439
 24 Cu    0.00101    0.00455   -0.00135
 25 Cu    0.00038    0.00367    0.00054
 26 Cu    0.00044    0.00119    0.00050
 27 Cu    0.00022    0.00967    0.00199
 28 Cu    0.00051    0.00620   -0.00261
 29 Cu    0.00411    0.00862   -0.00129
 30 Cu    0.00608    0.00060    0.04477
 31 Cu   -0.00331   -0.00584    0.03199
 32 Cu   -0.00984    0.04255    0.08106
 33 Cu   -0.00240    0.01243   -0.02544
 34 Cu   -0.00339    0.00310    0.00643
 35 Cu   -0.00045    0.00036   -0.00207
 36 Cu   -0.00504    0.00766   -0.00376
 37 Cu    0.00654    0.00275   -0.00210
 38 Cu    0.00329    0.01012    0.04319
 39 Cu   -0.01119   -0.00009    0.04221
 40 Cu   -0.00543    0.01299   -0.02984
 41 Cu    0.00661   -0.02791    0.01493
 42 Cu    0.02105    0.02276   -0.02425
 43 Cu   -0.00208    0.00276   -0.00005
 44 Cu   -0.00118    0.00400   -0.00119
 45 Cu   -0.00031   -0.00041   -0.00349
 46 Cu   -0.00309    0.00674   -0.00260
 47 Cu    0.00317    0.00745    0.00083
 48 H     0.01267   -0.00262   -0.00889
 49 H    -0.01579   -0.00390    0.00137
 50 H     0.01327   -0.02498    0.01499
 51 H     0.02767    0.03239    0.06516
 52 H     0.00358   -0.35355   -0.43975
 53 H    -0.01262   -0.00082    0.00481
 54 H     0.00074   -0.00232    0.01554
 55 H     0.01357   -0.02140    0.00440
 56 H     0.00022    0.05076    0.02112
 57 H    -0.00706    0.00237    0.00016
 58 H    -0.00989   -0.00077   -0.00122
 59 H    -0.00151   -0.00852    0.00167
 60 H    -0.00493    0.00110   -0.00588
 61 H    -0.01174   -0.01518    0.00845
 62 H    -0.00830   -0.01202    0.00551
 63 H    -0.02083   -0.03987    0.01394
 64 H    -0.00331   -0.02262    0.00472
 65 O     0.02021   -0.00759    0.00774
 66 O     0.01582    0.07145    0.06503
 67 O    -0.00154   -0.00964    0.00289
 68 O     0.01358   -0.02791    0.01135
 69 O    -0.00627    0.00820   -0.00437
 70 O    -0.00895   -0.00834    0.00793
 71 O    -0.04283    0.02055    0.01520
 72 O     0.01171   -0.00807   -0.01116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179744    1.509593   14.210078    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451179    3.722049   14.198076    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735757    1.503527   14.206681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020053    3.721480   14.201280    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321229    4.487057   16.290356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990510    2.291748   16.415034    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735178    4.478950   16.358690    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464856    2.273243   16.365916    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734594    5.932552   14.220420    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020739    8.177428   14.191141    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302155    5.947551   14.200925    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586777    8.180634   14.191473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591827    6.718712   16.288805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296451    8.948435   16.295368    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023112    6.715134   16.283826    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282838    1.509529   14.222319    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585248    3.720034   14.189845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148576    4.486766   16.266564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590030    2.253150   16.283273    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165724    5.950908   14.190397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448666    8.177199   14.185209    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732333    8.924447   16.271232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442982    6.707907   16.281367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166838    8.939452   16.275760    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282004    1.243829   20.079447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163407    2.103670   19.052974    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838090    2.124057   20.849354    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924624    4.130697   19.619899    ( 0.0000,  0.0000,  0.0000)
  52 H      3.933028    3.298620   17.548727    ( 0.0000,  0.0000,  0.0000)
  53 H      0.708479    3.569641   20.066626    ( 0.0000,  0.0000,  0.0000)
  54 H      0.906653    4.737963   19.045613    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501808    1.292753   20.760303    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250746    3.303858   19.997642    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418573    5.862608   20.835211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684359    6.562890   20.950930    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811490    8.689370   20.053688    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004346    8.764182   19.024000    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599354    7.856457   20.431813    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973045    8.486296   18.987603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.639788    5.556371   20.274124    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526476    7.123450   20.537871    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478721    2.126146   19.990802    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897742    4.052545   19.379134    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095110    8.685791   19.949385    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860635    2.184623   21.036953    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.025003    6.728410   21.060126    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827886    8.696555   19.994091    ( 0.0000,  0.0000,  0.0000)
  71 O      1.195293    4.454120   19.948628    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020167    6.302452   20.819685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:40  -4.65   +inf  -266.159198    3             
iter:   2  06:17:44  -5.29  -3.49  -266.157855    3             
iter:   3  06:18:47  -5.90  -3.66  -266.156893    3             
iter:   4  06:19:50  -6.19  -3.89  -266.156792    3             
iter:   5  06:20:54  -5.99  -4.09  -266.156759    3             
iter:   6  06:21:57  -6.78  -4.35  -266.156728    3             
iter:   7  06:23:00  -6.23  -4.36  -266.156726    2             
iter:   8  06:24:04  -7.88  -4.60  -266.156713    2             

Converged after 8 iterations.

Dipole moment: (35.118575, 24.939728, -0.929836) |e|*Ang

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

Kinetic:       -613.501207
Potential:     +460.137658
External:        +0.000000
XC:            -123.443928
Entropy (-ST):   -0.545619
Local:          +10.923574
--------------------------
Free energy:   -266.429522
Extrapolated:  -266.156713

Fermi level: -3.08537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36067    0.23502
  0   295     -3.26345    0.21395
  0   296     -3.22020    0.19846
  0   297     -3.11141    0.14119

  1   294     -3.47430    0.24499
  1   295     -3.35773    0.23460
  1   296     -3.31623    0.22740
  1   297     -3.20122    0.19027



Forces in eV/Ang:
  0 Cu   -0.00171    0.00647    0.05045
  1 Cu    0.00467   -0.00410    0.05156
  2 Cu   -0.00125   -0.00409    0.04535
  3 Cu    0.00061   -0.00339    0.05575
  4 Cu    0.00089    0.00443    0.00217
  5 Cu   -0.00143    0.02765   -0.03028
  6 Cu   -0.00026   -0.00507   -0.01708
  7 Cu    0.01076    0.02498   -0.01173
  8 Cu    0.00535    0.00267    0.00569
  9 Cu   -0.00337    0.00002   -0.00040
 10 Cu   -0.00107   -0.00247   -0.00609
 11 Cu    0.00361    0.00218   -0.00341
 12 Cu    0.01207    0.00945   -0.00865
 13 Cu    0.00046    0.00699    0.00757
 14 Cu   -0.00186    0.04654   -0.00940
 15 Cu    0.01534    0.01459    0.02367
 16 Cu   -0.00202    0.00533    0.04837
 17 Cu    0.00330    0.00435    0.04603
 18 Cu   -0.00027    0.00487    0.04899
 19 Cu    0.00842   -0.00360    0.04254
 20 Cu   -0.00184    0.00153   -0.01461
 21 Cu   -0.01136    0.02890   -0.01720
 22 Cu   -0.00809    0.02439   -0.00892
 23 Cu   -0.00012    0.00306    0.00433
 24 Cu   -0.00093    0.00460   -0.00189
 25 Cu    0.00023    0.00387    0.00055
 26 Cu    0.00156    0.00172   -0.00142
 27 Cu    0.00010    0.00686   -0.00177
 28 Cu   -0.00132    0.00654   -0.00571
 29 Cu    0.00155    0.00782   -0.00256
 30 Cu    0.00430    0.00040    0.04716
 31 Cu   -0.00377   -0.00370    0.03419
 32 Cu   -0.00940    0.04286    0.08172
 33 Cu   -0.00158    0.01240   -0.02612
 34 Cu   -0.00193    0.00316    0.00580
 35 Cu   -0.00020   -0.00118   -0.00104
 36 Cu   -0.00677    0.00691   -0.00678
 37 Cu    0.00594    0.00499   -0.00486
 38 Cu    0.00390    0.01016    0.04403
 39 Cu   -0.01017   -0.00168    0.04400
 40 Cu   -0.00470    0.01359   -0.02986
 41 Cu    0.00613   -0.02719    0.01516
 42 Cu    0.02092    0.02246   -0.02560
 43 Cu   -0.00115    0.00353   -0.00029
 44 Cu   -0.00023    0.00406   -0.00233
 45 Cu   -0.00003   -0.00333   -0.00671
 46 Cu   -0.00021    0.00623   -0.00548
 47 Cu    0.00485    0.00728   -0.00435
 48 H     0.01638   -0.00486   -0.00908
 49 H    -0.01488   -0.00297    0.01022
 50 H     0.00824   -0.02199    0.01320
 51 H     0.02547    0.03064    0.06513
 52 H     0.00479   -0.35131   -0.43971
 53 H    -0.01164    0.00172    0.00553
 54 H    -0.00470    0.00191    0.00413
 55 H     0.01211   -0.02433    0.00288
 56 H     0.00234    0.05419    0.01744
 57 H    -0.00563   -0.00027   -0.00137
 58 H    -0.00705    0.00144   -0.00166
 59 H    -0.00439   -0.01017    0.00277
 60 H    -0.00588    0.00040    0.00729
 61 H    -0.01312   -0.01592    0.00935
 62 H    -0.00855   -0.01207    0.00579
 63 H    -0.01649   -0.03543    0.01702
 64 H    -0.00433   -0.02018    0.00336
 65 O     0.01645   -0.00603    0.00195
 66 O     0.02014    0.06487    0.07166
 67 O    -0.00166   -0.01098    0.00154
 68 O     0.01848   -0.02605    0.01026
 69 O    -0.01217    0.01109   -0.00092
 70 O    -0.00398   -0.00687   -0.00434
 71 O    -0.03580    0.01153    0.02590
 72 O     0.01197   -0.01762   -0.01362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179490    1.509598   14.209964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451012    3.722110   14.198638    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735624    1.503614   14.206986    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019896    3.721515   14.201907    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320988    4.487167   16.291032    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990194    2.291823   16.416424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734761    4.478838   16.360127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464043    2.272793   16.366073    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734421    5.932433   14.220970    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020462    8.177396   14.191231    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302006    5.947609   14.201154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586629    8.180781   14.191483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591565    6.718780   16.289201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296090    8.948614   16.295485    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022769    6.715204   16.284320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282632    1.509651   14.222434    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585009    3.720174   14.189942    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148269    4.486815   16.267175    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589750    2.253302   16.283481    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165517    5.950985   14.190522    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448567    8.177152   14.185286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732047    8.924476   16.271508    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442774    6.707788   16.281877    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166554    8.939404   16.275959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281748    1.244004   20.078878    ( 0.0000,  0.0000,  0.0000)
  49 H      7.165281    2.104286   19.051068    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839123    2.121855   20.850180    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926386    4.130363   19.621173    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937500    3.299863   17.550648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.710794    3.569198   20.066196    ( 0.0000,  0.0000,  0.0000)
  54 H      0.913739    4.737658   19.046180    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502528    1.291202   20.760382    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252259    3.302111   19.997483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417789    5.860438   20.835324    ( 0.0000,  0.0000,  0.0000)
  58 H      6.683304    6.560529   20.951026    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811277    8.689442   20.053309    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002949    8.763628   19.022537    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599168    7.855952   20.431805    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972289    8.485804   18.988081    ( 0.0000,  0.0000,  0.0000)
  63 H      4.638064    5.555648   20.273921    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524659    7.122955   20.537394    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479312    2.126483   19.989781    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899641    4.052050   19.380084    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094680    8.685232   19.949814    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861631    2.183253   21.036658    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026278    6.726464   21.059602    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827541    8.696663   19.992897    ( 0.0000,  0.0000,  0.0000)
  71 O      1.198222    4.453586   19.950546    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017923    6.301906   20.819795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:08  -4.61   +inf  -266.157143    3             
iter:   2  06:29:11  -5.84  -3.67  -266.156038    3             
iter:   3  06:30:14  -5.80  -3.85  -266.155664    3             
iter:   4  06:31:18  -6.15  -3.99  -266.155508    3             
iter:   5  06:32:21  -5.85  -4.08  -266.155440    3             
iter:   6  06:33:24  -6.53  -4.34  -266.155373    3             
iter:   7  06:34:28  -6.23  -4.36  -266.155389    2             
iter:   8  06:35:31  -7.18  -4.48  -266.155409    2             
iter:   9  06:36:34  -6.83  -4.62  -266.155387    2             
iter:  10  06:37:38  -7.92  -5.00  -266.155386    2             

Converged after 10 iterations.

Dipole moment: (35.242822, 24.932769, -0.930872) |e|*Ang

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

Kinetic:       -613.590101
Potential:     +460.199076
External:        +0.000000
XC:            -123.417776
Entropy (-ST):   -0.545643
Local:          +10.926237
--------------------------
Free energy:   -266.428208
Extrapolated:  -266.155386

Fermi level: -3.08641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36156    0.23500
  0   295     -3.26466    0.21400
  0   296     -3.22148    0.19856
  0   297     -3.11246    0.14119

  1   294     -3.47543    0.24499
  1   295     -3.35868    0.23459
  1   296     -3.31739    0.22742
  1   297     -3.20234    0.19030



Forces in eV/Ang:
  0 Cu   -0.00206    0.00616    0.04886
  1 Cu    0.00567   -0.00483    0.05077
  2 Cu   -0.00177   -0.00411    0.04331
  3 Cu   -0.00062   -0.00422    0.05434
  4 Cu    0.00094    0.00538    0.00557
  5 Cu   -0.00164    0.02777   -0.02970
  6 Cu   -0.00054   -0.00477   -0.01540
  7 Cu    0.01134    0.02514   -0.01055
  8 Cu    0.00578    0.00298    0.00628
  9 Cu   -0.00222    0.00005   -0.00141
 10 Cu   -0.00113   -0.00087   -0.00552
 11 Cu    0.00213    0.00256   -0.00465
 12 Cu    0.00958    0.00932   -0.00940
 13 Cu   -0.00030    0.00695    0.00796
 14 Cu   -0.00046    0.04552   -0.00976
 15 Cu    0.01603    0.01312    0.02371
 16 Cu   -0.00133    0.00503    0.04818
 17 Cu    0.00389    0.00517    0.04476
 18 Cu   -0.00073    0.00537    0.04869
 19 Cu    0.00816   -0.00269    0.04184
 20 Cu   -0.00185    0.00135   -0.01336
 21 Cu   -0.01173    0.02869   -0.01396
 22 Cu   -0.00829    0.02438   -0.00725
 23 Cu    0.00017    0.00129    0.00272
 24 Cu    0.00078    0.00467   -0.00212
 25 Cu    0.00016    0.00365    0.00055
 26 Cu    0.00090    0.00035   -0.00028
 27 Cu   -0.00014    0.00871   -0.00115
 28 Cu   -0.00032    0.00647   -0.00317
 29 Cu    0.00260    0.00755   -0.00170
 30 Cu    0.00518    0.00075    0.04564
 31 Cu   -0.00359   -0.00471    0.03262
 32 Cu   -0.01015    0.04302    0.08089
 33 Cu   -0.00180    0.01325   -0.02453
 34 Cu   -0.00279    0.00314    0.00588
 35 Cu   -0.00002   -0.00041   -0.00130
 36 Cu   -0.00557    0.00733   -0.00713
 37 Cu    0.00569    0.00288   -0.00253
 38 Cu    0.00368    0.00999    0.04321
 39 Cu   -0.01050   -0.00094    0.04269
 40 Cu   -0.00511    0.01322   -0.02965
 41 Cu    0.00616   -0.02828    0.01588
 42 Cu    0.02115    0.02220   -0.02288
 43 Cu   -0.00155    0.00284   -0.00013
 44 Cu   -0.00147    0.00433   -0.00183
 45 Cu   -0.00065   -0.00227   -0.00363
 46 Cu   -0.00134    0.00685   -0.00377
 47 Cu    0.00394    0.00741   -0.00133
 48 H     0.02120   -0.00889   -0.00715
 49 H    -0.01329   -0.00300    0.03036
 50 H     0.01075   -0.01716    0.00923
 51 H     0.02999    0.02740    0.06391
 52 H     0.00454   -0.34912   -0.43930
 53 H    -0.01435    0.00026    0.00801
 54 H    -0.01214    0.00249    0.00849
 55 H     0.01279   -0.01726    0.00404
 56 H     0.00360    0.05722    0.01882
 57 H    -0.00936    0.01197    0.00076
 58 H    -0.01178    0.00521   -0.00278
 59 H    -0.00584   -0.01120    0.00510
 60 H    -0.00305    0.00159    0.01086
 61 H    -0.01383   -0.01475    0.01030
 62 H    -0.00770   -0.01179    0.00489
 63 H    -0.01305   -0.03408    0.01855
 64 H    -0.00145   -0.02067    0.00399
 65 O     0.00778   -0.00386   -0.01108
 66 O     0.01219    0.06430    0.06852
 67 O     0.00045   -0.01018    0.00338
 68 O     0.00873   -0.03442    0.01211
 69 O     0.00280    0.00288   -0.00064
 70 O    -0.00183   -0.00828    0.00074
 71 O    -0.03407    0.01408    0.02217
 72 O     0.01038   -0.01959   -0.01462

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.179144    1.509509   14.209809    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450719    3.722129   14.199018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735460    1.503660   14.207228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019792    3.721532   14.202383    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320629    4.487252   16.291687    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989869    2.291897   16.417644    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734320    4.478907   16.360878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463095    2.272202   16.365866    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734206    5.932389   14.221329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020164    8.177399   14.191317    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301845    5.947696   14.201402    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586451    8.180844   14.191535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591245    6.718801   16.289637    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295662    8.948808   16.295647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022329    6.715234   16.284792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282460    1.509712   14.222548    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584757    3.720281   14.190070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147938    4.486840   16.267743    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589410    2.253396   16.283802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165245    5.951081   14.190665    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448420    8.177151   14.185386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731702    8.924494   16.271939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442586    6.707649   16.282376    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166238    8.939326   16.276197    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282280    1.244110   20.078124    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167150    2.105075   19.050224    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840294    2.119814   20.851193    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928613    4.129115   19.621593    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942726    3.301297   17.551917    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713885    3.568643   20.065840    ( 0.0000,  0.0000,  0.0000)
  54 H      0.921346    4.737442   19.046946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503392    1.289682   20.760874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254458    3.299388   19.996361    ( 0.0000,  0.0000,  0.0000)
  57 H      0.416767    5.858322   20.835475    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681910    6.557922   20.951139    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810977    8.689015   20.053146    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001591    8.763108   19.021584    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598837    7.855415   20.431899    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971328    8.485164   18.988639    ( 0.0000,  0.0000,  0.0000)
  63 H      4.636653    5.554855   20.273366    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522533    7.122274   20.536807    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479995    2.126899   19.988457    ( 0.0000,  0.0000,  0.0000)
  66 O      3.901884    4.050779   19.380526    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094401    8.684486   19.950355    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862396    2.181903   21.035793    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027417    6.723969   21.059180    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827311    8.696805   19.991899    ( 0.0000,  0.0000,  0.0000)
  71 O      1.202152    4.452968   19.952720    ( 0.0000,  0.0000,  0.0000)
  72 O      5.015316    6.300978   20.819703    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:36  -4.64   +inf  -266.154939    3             
iter:   2  06:40:39  -5.84  -3.66  -266.154280    3             
iter:   3  06:41:42  -5.98  -3.90  -266.154168    3             
iter:   4  06:42:46  -6.11  -4.10  -266.154018    3             
iter:   5  06:43:49  -6.69  -4.32  -266.154006    3             
iter:   6  06:44:52  -6.94  -4.26  -266.154007    2             
iter:   7  06:45:56  -6.66  -4.42  -266.154037    2             
iter:   8  06:46:59  -7.85  -4.57  -266.154027    2             

Converged after 8 iterations.

Dipole moment: (35.363669, 24.925014, -0.931232) |e|*Ang

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

Kinetic:       -613.749390
Potential:     +460.337366
External:        +0.000000
XC:            -123.396144
Entropy (-ST):   -0.545697
Local:          +10.926990
--------------------------
Free energy:   -266.426876
Extrapolated:  -266.154027

Fermi level: -3.08635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36149    0.23500
  0   295     -3.26471    0.21404
  0   296     -3.22154    0.19861
  0   297     -3.11244    0.14121

  1   294     -3.47533    0.24499
  1   295     -3.35862    0.23459
  1   296     -3.31743    0.22744
  1   297     -3.20232    0.19032



Forces in eV/Ang:
  0 Cu   -0.00237    0.00589    0.04972
  1 Cu    0.00636   -0.00562    0.05196
  2 Cu   -0.00260   -0.00446    0.04414
  3 Cu   -0.00151   -0.00493    0.05559
  4 Cu    0.00057    0.00574    0.00800
  5 Cu   -0.00244    0.02748   -0.02918
  6 Cu   -0.00017   -0.00469   -0.01373
  7 Cu    0.01188    0.02497   -0.00958
  8 Cu    0.00488    0.00286    0.00740
  9 Cu   -0.00100    0.00017   -0.00149
 10 Cu   -0.00005   -0.00047   -0.00372
 11 Cu    0.00204    0.00216   -0.00479
 12 Cu    0.01004    0.00864   -0.00811
 13 Cu    0.00003    0.00582    0.00528
 14 Cu   -0.00035    0.04197   -0.00942
 15 Cu    0.01801    0.01429    0.02355
 16 Cu   -0.00045    0.00527    0.04993
 17 Cu    0.00422    0.00621    0.04596
 18 Cu   -0.00109    0.00565    0.05036
 19 Cu    0.00881   -0.00189    0.04314
 20 Cu   -0.00099    0.00131   -0.01291
 21 Cu   -0.01131    0.02888   -0.01154
 22 Cu   -0.00832    0.02495   -0.00641
 23 Cu    0.00068    0.00157    0.00179
 24 Cu    0.00199    0.00469   -0.00006
 25 Cu    0.00008    0.00330    0.00098
 26 Cu    0.00058    0.00025    0.00135
 27 Cu   -0.00040    0.00962    0.00038
 28 Cu    0.00020    0.00611   -0.00209
 29 Cu    0.00424    0.00941   -0.00120
 30 Cu    0.00635    0.00049    0.04662
 31 Cu   -0.00336   -0.00571    0.03409
 32 Cu   -0.01027    0.04238    0.08048
 33 Cu   -0.00225    0.01359   -0.02352
 34 Cu   -0.00256    0.00297    0.00766
 35 Cu   -0.00078   -0.00077   -0.00041
 36 Cu   -0.00621    0.00659   -0.00455
 37 Cu    0.00468    0.00187   -0.00281
 38 Cu    0.00319    0.01028    0.04480
 39 Cu   -0.01147   -0.00010    0.04405
 40 Cu   -0.00604    0.01331   -0.02935
 41 Cu    0.00581   -0.02870    0.01685
 42 Cu    0.02036    0.02225   -0.02081
 43 Cu   -0.00132    0.00287    0.00007
 44 Cu   -0.00195    0.00370   -0.00075
 45 Cu    0.00069   -0.00122   -0.00335
 46 Cu   -0.00223    0.00799   -0.00320
 47 Cu    0.00262    0.00678   -0.00015
 48 H     0.01653   -0.00025   -0.00803
 49 H    -0.02550   -0.00294   -0.00448
 50 H     0.00632   -0.01559    0.00755
 51 H     0.03214    0.02377    0.06688
 52 H     0.00623   -0.34558   -0.43564
 53 H    -0.01221    0.00232    0.00999
 54 H    -0.00511   -0.00072    0.02238
 55 H     0.00953   -0.02654   -0.00063
 56 H     0.00413    0.05920    0.02068
 57 H    -0.00311   -0.00148   -0.00260
 58 H    -0.00397    0.00668   -0.00288
 59 H    -0.00038   -0.01125    0.00509
 60 H     0.00043    0.00283   -0.00256
 61 H    -0.01403   -0.01561    0.01123
 62 H    -0.00752   -0.01218    0.00541
 63 H    -0.01820   -0.04467    0.01122
 64 H     0.00138   -0.02615    0.00415
 65 O     0.03086   -0.01320    0.03372
 66 O     0.01857    0.06657    0.05559
 67 O    -0.00376   -0.01328    0.00104
 68 O     0.02084   -0.03036    0.02529
 69 O    -0.01699    0.01650    0.00220
 70 O    -0.01375   -0.01288    0.01677
 71 O    -0.03266    0.01287   -0.00207
 72 O     0.01587   -0.00414   -0.00488

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178654    1.509303   14.209669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450334    3.722101   14.199165    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735314    1.503674   14.207472    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019749    3.721506   14.202653    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320161    4.487278   16.292350    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989529    2.291932   16.418516    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733862    4.479040   16.360766    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462107    2.271521   16.365230    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733968    5.932456   14.221401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019904    8.177443   14.191497    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301665    5.947803   14.201685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586221    8.180803   14.191714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590844    6.718817   16.290171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295186    8.949003   16.295900    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021868    6.715318   16.285243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282335    1.509694   14.222748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584456    3.720330   14.190273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147547    4.486803   16.268363    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588958    2.253370   16.284226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164907    5.951204   14.190839    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448193    8.177177   14.185561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731353    8.924548   16.272544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442369    6.707556   16.282875    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165820    8.939191   16.276528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283506    1.244553   20.077131    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168364    2.106086   19.049002    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841423    2.118156   20.852251    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931524    4.126631   19.621151    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948835    3.302876   17.552396    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718016    3.568018   20.065632    ( 0.0000,  0.0000,  0.0000)
  54 H      0.929810    4.737205   19.048598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504274    1.287818   20.761574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257564    3.295717   19.994297    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415786    5.855610   20.835522    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680513    6.555070   20.951242    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810861    8.688024   20.053246    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000501    8.762733   19.020596    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598328    7.854789   20.432151    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970152    8.484324   18.989290    ( 0.0000,  0.0000,  0.0000)
  63 H      4.635313    5.553428   20.272039    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520227    7.121073   20.536101    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481916    2.126962   19.988978    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904847    4.048735   19.379799    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094106    8.683390   19.950919    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863474    2.180763   21.034922    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029348    6.721476   21.059015    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826638    8.696738   19.991964    ( 0.0000,  0.0000,  0.0000)
  71 O      1.207252    4.452228   19.954051    ( 0.0000,  0.0000,  0.0000)
  72 O      5.012605    6.300362   20.819798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:08  -4.53   +inf  -266.156003    3             
iter:   2  06:53:12  -4.97  -3.38  -266.155046    3             
iter:   3  06:54:15  -5.76  -3.51  -266.152827    2             
iter:   4  06:55:18  -5.94  -3.91  -266.152762    3             
iter:   5  06:56:22  -6.13  -4.07  -266.152771    2             
iter:   6  06:57:25  -6.61  -4.10  -266.152657    2             
iter:   7  06:58:28  -6.30  -4.42  -266.152640    2             
iter:   8  06:59:32  -7.57  -4.56  -266.152631    2             

Converged after 8 iterations.

Dipole moment: (35.555927, 24.914337, -0.928195) |e|*Ang

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

Kinetic:       -613.596451
Potential:     +460.180813
External:        +0.000000
XC:            -123.387513
Entropy (-ST):   -0.545794
Local:          +10.923416
--------------------------
Free energy:   -266.425528
Extrapolated:  -266.152631

Fermi level: -3.08560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36062    0.23498
  0   295     -3.26422    0.21411
  0   296     -3.22116    0.19876
  0   297     -3.11184    0.14130

  1   294     -3.47470    0.24500
  1   295     -3.35774    0.23457
  1   296     -3.31678    0.22746
  1   297     -3.20147    0.19027



Forces in eV/Ang:
  0 Cu   -0.00204    0.00611    0.04445
  1 Cu    0.00503   -0.00435    0.04628
  2 Cu   -0.00075   -0.00401    0.03886
  3 Cu    0.00042   -0.00387    0.04968
  4 Cu    0.00148    0.00552    0.00709
  5 Cu    0.00059    0.02772   -0.02989
  6 Cu   -0.00263   -0.00487   -0.01496
  7 Cu    0.00995    0.02561   -0.00962
  8 Cu    0.00825    0.00410    0.00679
  9 Cu    0.00157   -0.00011    0.00015
 10 Cu   -0.00052    0.00042   -0.00566
 11 Cu   -0.00132    0.00223   -0.00819
 12 Cu    0.01103    0.01049   -0.01920
 13 Cu   -0.00670    0.00869   -0.00505
 14 Cu   -0.00387    0.03578   -0.01877
 15 Cu    0.02118    0.01905    0.01516
 16 Cu   -0.00218    0.00469    0.04333
 17 Cu    0.00381    0.00457    0.03975
 18 Cu   -0.00045    0.00529    0.04393
 19 Cu    0.00704   -0.00324    0.03739
 20 Cu   -0.00379    0.00134   -0.01257
 21 Cu   -0.01273    0.02822   -0.01265
 22 Cu   -0.00931    0.02417   -0.00688
 23 Cu    0.00044    0.00073    0.00091
 24 Cu    0.00149    0.00484   -0.00263
 25 Cu   -0.00064    0.00321    0.00114
 26 Cu    0.00007   -0.00101    0.00048
 27 Cu    0.00102    0.00827   -0.01081
 28 Cu    0.00150    0.00299   -0.01243
 29 Cu    0.00567    0.00861   -0.01323
 30 Cu    0.00415    0.00111    0.04140
 31 Cu   -0.00400   -0.00417    0.02763
 32 Cu   -0.01181    0.04290    0.07954
 33 Cu   -0.00127    0.01405   -0.02478
 34 Cu   -0.00555    0.00263    0.00388
 35 Cu    0.00011    0.00067   -0.00074
 36 Cu   -0.00231    0.00684   -0.01799
 37 Cu    0.00969    0.00342   -0.01045
 38 Cu    0.00431    0.00993    0.03798
 39 Cu   -0.00929   -0.00126    0.03789
 40 Cu   -0.00421    0.01327   -0.02976
 41 Cu    0.00628   -0.02807    0.01624
 42 Cu    0.02229    0.02183   -0.02199
 43 Cu    0.00015    0.00192    0.00171
 44 Cu   -0.00063    0.00383   -0.00199
 45 Cu   -0.00089   -0.00081   -0.01503
 46 Cu   -0.00490    0.00572   -0.01501
 47 Cu    0.00319    0.00581   -0.01052
 48 H     0.02813   -0.02106   -0.00230
 49 H    -0.00147   -0.00089    0.07175
 50 H     0.01615   -0.01619    0.00397
 51 H     0.03403    0.02169    0.06922
 52 H     0.00606   -0.34146   -0.43375
 53 H    -0.00847    0.00819    0.01082
 54 H    -0.01951    0.01380   -0.02095
 55 H     0.01408   -0.01743    0.00023
 56 H     0.00275    0.06735    0.02058
 57 H    -0.01345    0.01978    0.00368
 58 H    -0.01831    0.00628   -0.00456
 59 H    -0.01776   -0.01075    0.00775
 60 H    -0.00509    0.00113    0.03805
 61 H    -0.01404   -0.01445    0.01110
 62 H    -0.00714   -0.01346    0.00411
 63 H    -0.00576   -0.02084    0.03021
 64 H    -0.00567   -0.01324   -0.00055
 65 O    -0.01036    0.01109   -0.05495
 66 O     0.02597    0.06792    0.07126
 67 O    -0.00659   -0.01896    0.00165
 68 O     0.00730   -0.04345    0.03030
 69 O     0.01632   -0.00830   -0.00273
 70 O     0.01301   -0.00965   -0.02887
 71 O    -0.01489   -0.00799    0.04557
 72 O     0.00933   -0.05258   -0.02029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178178    1.509038   14.209515    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449972    3.722009   14.199116    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735163    1.503698   14.207604    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019606    3.721436   14.202503    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319626    4.487331   16.292414    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988799    2.292101   16.418464    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733208    4.478915   16.359177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461250    2.271013   16.363687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733691    5.932613   14.221095    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019666    8.177542   14.191643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301431    5.947924   14.202007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585907    8.180587   14.191987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590431    6.718756   16.290202    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294728    8.949040   16.295697    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021458    6.715423   16.285022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282109    1.509574   14.222844    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584151    3.720388   14.190539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147291    4.486708   16.268321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588636    2.253292   16.284343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164575    5.951304   14.191130    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447942    8.177239   14.185755    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730919    8.924662   16.272709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441978    6.707401   16.282741    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165318    8.938951   16.276403    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286073    1.244254   20.076206    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170080    2.107476   19.051402    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843002    2.117039   20.852974    ( 0.0000,  0.0000,  0.0000)
  51 H      2.935317    4.122701   19.619941    ( 0.0000,  0.0000,  0.0000)
  52 H      3.955818    3.304699   17.552133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723498    3.567585   20.065580    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938411    4.737721   19.048984    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505388    1.286113   20.762370    ( 0.0000,  0.0000,  0.0000)
  56 H      4.261677    3.291517   19.991331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414326    5.853338   20.835797    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678379    6.551891   20.951200    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810029    8.686477   20.053782    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999463    8.762474   19.021776    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597639    7.854129   20.432556    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968796    8.483219   18.989988    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634666    5.552577   20.270913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517393    7.120002   20.534998    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483051    2.127934   19.986900    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909037    4.045923   19.378697    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093622    8.681601   19.951504    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864254    2.179188   21.034428    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030379    6.717656   21.058883    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826923    8.696611   19.990767    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214507    4.450271   19.956904    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009490    6.297446   20.819230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:51  -4.24   +inf  -266.162380    3             
iter:   2  07:07:54  -4.48  -3.17  -266.158567    2             
iter:   3  07:08:57  -5.29  -3.27  -266.151805    2             
iter:   4  07:10:00  -4.91  -3.78  -266.151854    3             
iter:   5  07:11:04  -6.06  -3.91  -266.151243    2             
iter:   6  07:12:07  -5.60  -3.96  -266.151042    2             
iter:   7  07:13:10  -6.55  -4.30  -266.151037    2             
iter:   8  07:14:14  -7.14  -4.51  -266.151058    2             
iter:   9  07:15:17  -7.70  -4.49  -266.151041    2             

Converged after 9 iterations.

Dipole moment: (35.682668, 24.907992, -0.929375) |e|*Ang

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

Kinetic:       -613.841966
Potential:     +460.426165
External:        +0.000000
XC:            -123.395681
Entropy (-ST):   -0.545757
Local:          +10.933320
--------------------------
Free energy:   -266.423920
Extrapolated:  -266.151041

Fermi level: -3.08505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36030    0.23501
  0   295     -3.26351    0.21406
  0   296     -3.22030    0.19863
  0   297     -3.11117    0.14123

  1   294     -3.47389    0.24498
  1   295     -3.35733    0.23459
  1   296     -3.31623    0.22746
  1   297     -3.20104    0.19033



Forces in eV/Ang:
  0 Cu   -0.00208    0.00633    0.04849
  1 Cu    0.00543   -0.00487    0.05073
  2 Cu   -0.00175   -0.00412    0.04294
  3 Cu    0.00000   -0.00410    0.05465
  4 Cu   -0.00007    0.00628    0.00918
  5 Cu   -0.00085    0.02814   -0.02734
  6 Cu   -0.00154   -0.00444   -0.01285
  7 Cu    0.01023    0.02569   -0.00857
  8 Cu    0.00672    0.00475    0.00734
  9 Cu    0.00064    0.00123   -0.00311
 10 Cu   -0.00149   -0.00027   -0.00498
 11 Cu   -0.00014    0.00344   -0.00590
 12 Cu    0.00744    0.00588   -0.00754
 13 Cu    0.00376    0.00588    0.00362
 14 Cu    0.00354    0.03857   -0.00467
 15 Cu    0.01669    0.01228    0.02332
 16 Cu   -0.00182    0.00481    0.04895
 17 Cu    0.00396    0.00550    0.04489
 18 Cu   -0.00075    0.00519    0.04963
 19 Cu    0.00774   -0.00273    0.04209
 20 Cu   -0.00255    0.00049   -0.01096
 21 Cu   -0.01236    0.02848   -0.01032
 22 Cu   -0.00874    0.02450   -0.00389
 23 Cu    0.00039    0.00082    0.00192
 24 Cu   -0.00028    0.00364   -0.00059
 25 Cu   -0.00162    0.00067   -0.00079
 26 Cu    0.00187    0.00123   -0.00067
 27 Cu   -0.00028    0.00960    0.00044
 28 Cu   -0.00036    0.00705    0.00103
 29 Cu    0.00246    0.00905   -0.00024
 30 Cu    0.00522    0.00097    0.04536
 31 Cu   -0.00391   -0.00508    0.03270
 32 Cu   -0.01117    0.04204    0.08091
 33 Cu   -0.00135    0.01469   -0.02164
 34 Cu   -0.00301    0.00483    0.00736
 35 Cu   -0.00012   -0.00093   -0.00071
 36 Cu   -0.00682    0.00561   -0.00505
 37 Cu    0.00410    0.00160   -0.00358
 38 Cu    0.00429    0.01007    0.04374
 39 Cu   -0.01012   -0.00083    0.04308
 40 Cu   -0.00529    0.01269   -0.02688
 41 Cu    0.00552   -0.02856    0.01775
 42 Cu    0.02073    0.02138   -0.01873
 43 Cu    0.00151    0.00059   -0.00178
 44 Cu   -0.00063    0.00312   -0.00106
 45 Cu    0.00025   -0.00189   -0.00395
 46 Cu   -0.00038    0.00914   -0.00324
 47 Cu    0.00387    0.00787    0.00116
 48 H    -0.00868    0.03319   -0.00887
 49 H    -0.06250   -0.00596   -0.10721
 50 H    -0.00689   -0.01706    0.00670
 51 H     0.04244    0.02023    0.06869
 52 H     0.00719   -0.33605   -0.42676
 53 H    -0.02170   -0.01526    0.01417
 54 H     0.00952   -0.01847    0.07887
 55 H     0.01234   -0.02863   -0.00458
 56 H     0.00207    0.06871    0.02876
 57 H     0.01433   -0.03169   -0.00765
 58 H     0.01473    0.00855   -0.00120
 59 H     0.02676   -0.00917    0.00308
 60 H     0.01527    0.00913   -0.07152
 61 H    -0.01563   -0.02349    0.01406
 62 H    -0.00704   -0.01660   -0.00291
 63 H    -0.03702   -0.08554   -0.01619
 64 H     0.02594   -0.06267    0.01545
 65 O     0.09268   -0.04807    0.15377
 66 O     0.01934    0.06877    0.04435
 67 O    -0.00133   -0.00082    0.00767
 68 O     0.03922   -0.03799    0.03781
 69 O    -0.05333    0.04429    0.00643
 70 O    -0.05818   -0.02757    0.09917
 71 O    -0.01679    0.04901   -0.07820
 72 O     0.01715    0.07314    0.01903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178168    1.509036   14.209521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449966    3.722011   14.199042    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735151    1.503693   14.207586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019601    3.721441   14.202442    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319579    4.487290   16.292414    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988827    2.292107   16.418385    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733250    4.478902   16.359045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461237    2.270987   16.363611    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733684    5.932632   14.221033    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019654    8.177541   14.191656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301412    5.947901   14.201993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585911    8.180578   14.191992    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590418    6.718758   16.290216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294714    8.949055   16.295747    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021436    6.715433   16.285025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282116    1.509579   14.222861    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584150    3.720373   14.190551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147269    4.486687   16.268323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588604    2.253267   16.284352    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164591    5.951286   14.191116    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447937    8.177240   14.185767    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730914    8.924662   16.272736    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441992    6.707427   16.282740    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165311    8.938956   16.276434    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285936    1.244665   20.076157    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169537    2.107499   19.050257    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842856    2.117156   20.852883    ( 0.0000,  0.0000,  0.0000)
  51 H      2.935582    4.122431   19.619838    ( 0.0000,  0.0000,  0.0000)
  52 H      3.955968    3.304687   17.551972    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723599    3.567379   20.065638    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938700    4.737541   19.049757    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505418    1.286056   20.762289    ( 0.0000,  0.0000,  0.0000)
  56 H      4.261863    3.291470   19.991295    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414528    5.852891   20.835724    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678589    6.551855   20.951195    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810360    8.686396   20.053816    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999697    8.762590   19.021045    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597587    7.854024   20.432616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968769    8.483137   18.989909    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634452    5.551993   20.270474    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517650    7.119498   20.535094    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483967    2.127495   19.988560    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909213    4.045816   19.378386    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093638    8.681659   19.951581    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864526    2.179136   21.034616    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030920    6.717950   21.058989    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826361    8.696415   19.991877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214878    4.450618   19.955929    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009510    6.298336   20.819513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:29  -4.82   +inf  -266.158424    3             
iter:   2  07:21:32  -4.66  -3.28  -266.156544    3             
iter:   3  07:22:35  -5.46  -3.40  -266.151872    2             
iter:   4  07:23:39  -5.68  -3.98  -266.151710    3             
iter:   5  07:24:42  -6.48  -4.30  -266.151785    2             
iter:   6  07:25:45  -6.64  -4.14  -266.151700    2             
iter:   7  07:26:49  -6.69  -4.55  -266.151650    2             
iter:   8  07:27:52  -7.51  -4.76  -266.151633    2             

Converged after 8 iterations.

Dipole moment: (35.725335, 24.906553, -0.927461) |e|*Ang

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

Kinetic:       -613.509204
Potential:     +460.112712
External:        +0.000000
XC:            -123.403893
Entropy (-ST):   -0.545843
Local:          +10.921672
--------------------------
Free energy:   -266.424555
Extrapolated:  -266.151633

Fermi level: -3.08480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36005    0.23501
  0   295     -3.26336    0.21410
  0   296     -3.22023    0.19871
  0   297     -3.11099    0.14127

  1   294     -3.47374    0.24499
  1   295     -3.35701    0.23458
  1   296     -3.31596    0.22746
  1   297     -3.20067    0.19027



Forces in eV/Ang:
  0 Cu   -0.00258    0.00583    0.04483
  1 Cu    0.00577   -0.00466    0.04680
  2 Cu   -0.00161   -0.00446    0.03933
  3 Cu   -0.00080   -0.00421    0.05029
  4 Cu    0.00070    0.00569    0.00633
  5 Cu   -0.00100    0.02740   -0.03033
  6 Cu   -0.00091   -0.00483   -0.01505
  7 Cu    0.01085    0.02547   -0.00997
  8 Cu    0.00651    0.00492    0.00550
  9 Cu    0.00019    0.00074   -0.00169
 10 Cu   -0.00096   -0.00001   -0.00660
 11 Cu   -0.00015    0.00306   -0.00796
 12 Cu    0.00806    0.00776   -0.01575
 13 Cu   -0.00004    0.01051    0.00005
 14 Cu    0.00237    0.03720   -0.01223
 15 Cu    0.01657    0.01541    0.01542
 16 Cu   -0.00088    0.00510    0.04453
 17 Cu    0.00437    0.00496    0.04060
 18 Cu   -0.00101    0.00562    0.04491
 19 Cu    0.00785   -0.00284    0.03805
 20 Cu   -0.00251    0.00099   -0.01275
 21 Cu   -0.01158    0.02874   -0.01317
 22 Cu   -0.00907    0.02438   -0.00655
 23 Cu    0.00034    0.00041    0.00116
 24 Cu    0.00133    0.00429   -0.00358
 25 Cu   -0.00061    0.00175   -0.00088
 26 Cu    0.00023    0.00041   -0.00242
 27 Cu   -0.00008    0.00763   -0.00912
 28 Cu    0.00047    0.00439   -0.00701
 29 Cu    0.00458    0.00758   -0.00790
 30 Cu    0.00559    0.00075    0.04171
 31 Cu   -0.00346   -0.00466    0.02870
 32 Cu   -0.01173    0.04220    0.07881
 33 Cu   -0.00284    0.01437   -0.02493
 34 Cu   -0.00414    0.00385    0.00342
 35 Cu   -0.00020   -0.00016   -0.00198
 36 Cu   -0.00532    0.00687   -0.01907
 37 Cu    0.00684    0.00401   -0.00740
 38 Cu    0.00361    0.01026    0.03923
 39 Cu   -0.01065   -0.00092    0.03876
 40 Cu   -0.00537    0.01296   -0.03004
 41 Cu    0.00553   -0.02792    0.01530
 42 Cu    0.02020    0.02218   -0.02252
 43 Cu   -0.00012    0.00069   -0.00099
 44 Cu   -0.00115    0.00361   -0.00346
 45 Cu   -0.00015   -0.00239   -0.01005
 46 Cu   -0.00348    0.00604   -0.01101
 47 Cu    0.00255    0.00638   -0.00613
 48 H     0.01218   -0.00616   -0.00103
 49 H    -0.02083   -0.00606    0.01835
 50 H     0.00570   -0.01800    0.00411
 51 H     0.03354    0.02609    0.07029
 52 H     0.00492   -0.33688   -0.42736
 53 H    -0.01412    0.00689    0.01081
 54 H    -0.02152    0.00318    0.01167
 55 H     0.01386   -0.02213   -0.00373
 56 H    -0.00145    0.07518    0.03022
 57 H    -0.00129    0.00603    0.00125
 58 H    -0.00462    0.01037   -0.00259
 59 H    -0.00478   -0.00764    0.00630
 60 H     0.00047    0.00356    0.01296
 61 H    -0.01328   -0.01769    0.01144
 62 H    -0.00387   -0.01348    0.00568
 63 H    -0.01383   -0.03765    0.01968
 64 H     0.00607   -0.02268    0.00421
 65 O     0.02737   -0.00700    0.01600
 66 O     0.02487    0.06931    0.05957
 67 O    -0.00522   -0.01229   -0.00316
 68 O     0.02380   -0.03992    0.03265
 69 O    -0.00859    0.00909    0.00219
 70 O    -0.01035   -0.01681    0.00776
 71 O    -0.00134    0.00812   -0.00096
 72 O     0.01247   -0.01789   -0.00533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178139    1.509033   14.209507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449945    3.722008   14.198887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735132    1.503683   14.207519    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019587    3.721446   14.202268    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319474    4.487220   16.292294    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988836    2.292190   16.418144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733332    4.478842   16.358622    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461200    2.270970   16.363307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733665    5.932671   14.220875    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019648    8.177548   14.191643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301382    5.947863   14.201959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585895    8.180543   14.191977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590388    6.718728   16.290107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294691    8.949047   16.295745    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021414    6.715432   16.284918    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282116    1.509575   14.222841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584146    3.720348   14.190561    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147240    4.486655   16.268117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588567    2.253242   16.284316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164604    5.951245   14.191097    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447918    8.177249   14.185761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730897    8.924655   16.272708    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441976    6.707441   16.282619    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165272    8.938944   16.276398    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285931    1.245035   20.076163    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168896    2.107553   19.049466    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842694    2.117423   20.852627    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936073    4.121868   19.619602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956291    3.304729   17.551685    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723959    3.567225   20.065723    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938920    4.737444   19.050572    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505508    1.286016   20.762106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262252    3.291440   19.991224    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414767    5.852409   20.835689    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678787    6.551795   20.951160    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810652    8.686229   20.053946    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000022    8.762777   19.020630    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597504    7.853867   20.432717    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968757    8.482993   18.989863    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634315    5.551369   20.269994    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517944    7.118939   20.535143    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485130    2.127089   19.990376    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909713    4.045552   19.377862    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093617    8.681621   19.951585    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864942    2.179000   21.034977    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031512    6.718099   21.059175    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825777    8.696122   19.993080    ( 0.0000,  0.0000,  0.0000)
  71 O      1.215999    4.450816   19.954787    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009482    6.299012   20.819805    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:34  -5.02   +inf  -266.153323    3             
iter:   2  07:31:37  -5.46  -3.58  -266.152197    3             
iter:   3  07:32:40  -6.11  -3.75  -266.151529    2             
iter:   4  07:33:44  -6.25  -4.02  -266.151341    3             
iter:   5  07:34:47  -6.09  -4.24  -266.151321    2             
iter:   6  07:35:50  -6.83  -4.55  -266.151291    2             
iter:   7  07:36:53  -6.31  -4.57  -266.151302    2             
iter:   8  07:37:57  -7.93  -4.79  -266.151299    2             

Converged after 8 iterations.

Dipole moment: (35.774187, 24.907558, -0.930806) |e|*Ang

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

Kinetic:       -613.890353
Potential:     +460.438278
External:        +0.000000
XC:            -123.350070
Entropy (-ST):   -0.545785
Local:          +10.923738
--------------------------
Free energy:   -266.424192
Extrapolated:  -266.151299

Fermi level: -3.08631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36154    0.23501
  0   295     -3.26473    0.21405
  0   296     -3.22161    0.19865
  0   297     -3.11245    0.14124

  1   294     -3.47517    0.24498
  1   295     -3.35859    0.23459
  1   296     -3.31746    0.22746
  1   297     -3.20222    0.19029



Forces in eV/Ang:
  0 Cu   -0.00163    0.00651    0.04797
  1 Cu    0.00587   -0.00574    0.05062
  2 Cu   -0.00253   -0.00407    0.04248
  3 Cu   -0.00016   -0.00479    0.05448
  4 Cu    0.00001    0.00578    0.00763
  5 Cu   -0.00148    0.02819   -0.02841
  6 Cu   -0.00113   -0.00499   -0.01445
  7 Cu    0.01093    0.02553   -0.01023
  8 Cu    0.00644    0.00467    0.00602
  9 Cu   -0.00051    0.00141   -0.00258
 10 Cu   -0.00214   -0.00055   -0.00653
 11 Cu   -0.00025    0.00346   -0.00709
 12 Cu    0.00830    0.00695   -0.00916
 13 Cu    0.00416    0.00833    0.00600
 14 Cu    0.00309    0.04044   -0.00727
 15 Cu    0.01474    0.01319    0.01792
 16 Cu   -0.00170    0.00478    0.04906
 17 Cu    0.00359    0.00642    0.04483
 18 Cu   -0.00049    0.00501    0.04949
 19 Cu    0.00843   -0.00192    0.04178
 20 Cu   -0.00210    0.00093   -0.01231
 21 Cu   -0.01176    0.02877   -0.01203
 22 Cu   -0.00898    0.02484   -0.00468
 23 Cu   -0.00045    0.00068    0.00255
 24 Cu   -0.00014    0.00351   -0.00242
 25 Cu   -0.00093    0.00123   -0.00131
 26 Cu    0.00209    0.00117   -0.00214
 27 Cu    0.00092    0.00734   -0.00501
 28 Cu   -0.00074    0.00635   -0.00085
 29 Cu    0.00140    0.00749   -0.00141
 30 Cu    0.00553    0.00087    0.04496
 31 Cu   -0.00418   -0.00606    0.03265
 32 Cu   -0.01135    0.04172    0.07989
 33 Cu   -0.00191    0.01401   -0.02245
 34 Cu   -0.00267    0.00450    0.00475
 35 Cu    0.00056   -0.00071   -0.00173
 36 Cu   -0.00703    0.00715   -0.01369
 37 Cu    0.00417    0.00380   -0.00024
 38 Cu    0.00392    0.01003    0.04368
 39 Cu   -0.01041   -0.00009    0.04280
 40 Cu   -0.00617    0.01309   -0.02780
 41 Cu    0.00584   -0.02808    0.01658
 42 Cu    0.02029    0.02152   -0.01988
 43 Cu    0.00109    0.00085   -0.00100
 44 Cu   -0.00150    0.00319   -0.00193
 45 Cu   -0.00070   -0.00378   -0.00343
 46 Cu   -0.00130    0.00698   -0.00575
 47 Cu    0.00442    0.00647   -0.00193
 48 H     0.03729   -0.04567    0.00704
 49 H     0.02072   -0.00261    0.14007
 50 H     0.02482   -0.02088    0.00305
 51 H     0.03431    0.02799    0.06734
 52 H     0.00618   -0.33691   -0.42631
 53 H     0.00115    0.02868    0.00763
 54 H    -0.04013    0.02407   -0.05240
 55 H     0.01629   -0.01747   -0.00079
 56 H     0.00017    0.07611    0.02845
 57 H    -0.01845    0.03995    0.00990
 58 H    -0.02820    0.00799   -0.00465
 59 H    -0.03728   -0.00809    0.01002
 60 H    -0.01330   -0.00171    0.08884
 61 H    -0.01179   -0.01219    0.00827
 62 H    -0.00335   -0.01338    0.00953
 63 H     0.00669    0.00424    0.05074
 64 H    -0.01584    0.01328   -0.00681
 65 O    -0.04295    0.03838   -0.12127
 66 O     0.02686    0.06545    0.06038
 67 O    -0.00854   -0.02118   -0.00674
 68 O     0.00191   -0.04136    0.02896
 69 O     0.03814   -0.02467   -0.00602
 70 O     0.04015   -0.00680   -0.07807
 71 O     0.00141   -0.03575    0.07007
 72 O     0.01106   -0.10163   -0.02784

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178135    1.509032   14.209505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449941    3.722009   14.198871    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735127    1.503681   14.207511    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019585    3.721447   14.202250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319464    4.487212   16.292290    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988844    2.292197   16.418132    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733341    4.478844   16.358585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461191    2.270966   16.363275    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733661    5.932675   14.220862    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019645    8.177547   14.191641    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301379    5.947858   14.201954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585896    8.180541   14.191975    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590388    6.718723   16.290098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294687    8.949049   16.295753    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021406    6.715430   16.284916    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282118    1.509575   14.222839    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584147    3.720345   14.190561    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147234    4.486654   16.268096    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588559    2.253241   16.284327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164606    5.951241   14.191096    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447914    8.177249   14.185762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730893    8.924651   16.272716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441977    6.707441   16.282612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165272    8.938942   16.276398    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286016    1.244931   20.076192    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168979    2.107567   19.049823    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842737    2.117440   20.852595    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936118    4.121821   19.619574    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956326    3.304727   17.551651    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724041    3.567287   20.065721    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938865    4.737508   19.050427    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505525    1.286027   20.762094    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262292    3.291446   19.991215    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414732    5.852485   20.835716    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678727    6.551785   20.951150    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810565    8.686212   20.053973    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000004    8.762777   19.020872    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597501    7.853870   20.432717    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968760    8.482982   18.989879    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634378    5.551464   20.270065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517897    7.119017   20.535108    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485002    2.127206   19.990071    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909776    4.045516   19.377826    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093602    8.681582   19.951563    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864916    2.178981   21.035000    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031408    6.717991   21.059168    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825897    8.696130   19.992885    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216137    4.450683   19.954926    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009471    6.298766   20.819750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:42  -5.08   +inf  -266.152956    2             
iter:   2  07:42:45  -5.71  -3.84  -266.152283    2             
iter:   3  07:43:48  -6.36  -3.93  -266.151745    2             
iter:   4  07:44:51  -5.75  -4.48  -266.151505    2             
iter:   5  07:45:55  -7.37  -4.93  -266.151500    2             
iter:   6  07:46:58  -7.72  -5.11  -266.151499    2             

Converged after 6 iterations.

Dipole moment: (35.766734, 24.907126, -0.930027) |e|*Ang

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

Kinetic:       -613.861298
Potential:     +460.411576
External:        +0.000000
XC:            -123.359374
Entropy (-ST):   -0.545787
Local:          +10.930491
--------------------------
Free energy:   -266.424392
Extrapolated:  -266.151499

Fermi level: -3.08639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36170    0.23502
  0   295     -3.26486    0.21407
  0   296     -3.22173    0.19867
  0   297     -3.11252    0.14124

  1   294     -3.47527    0.24499
  1   295     -3.35867    0.23459
  1   296     -3.31758    0.22746
  1   297     -3.20224    0.19026



Forces in eV/Ang:
  0 Cu   -0.00216    0.00580    0.04632
  1 Cu    0.00606   -0.00472    0.04868
  2 Cu   -0.00217   -0.00466    0.04056
  3 Cu   -0.00071   -0.00405    0.05182
  4 Cu    0.00057    0.00564    0.00671
  5 Cu   -0.00127    0.02771   -0.02905
  6 Cu   -0.00089   -0.00498   -0.01497
  7 Cu    0.01128    0.02530   -0.00978
  8 Cu    0.00623    0.00443    0.00622
  9 Cu   -0.00034    0.00054   -0.00188
 10 Cu   -0.00132   -0.00060   -0.00625
 11 Cu    0.00007    0.00280   -0.00740
 12 Cu    0.00901    0.00796   -0.01247
 13 Cu    0.00137    0.00897    0.00055
 14 Cu    0.00193    0.03873   -0.00770
 15 Cu    0.01532    0.01418    0.01674
 16 Cu   -0.00105    0.00522    0.04636
 17 Cu    0.00413    0.00520    0.04234
 18 Cu   -0.00084    0.00567    0.04645
 19 Cu    0.00820   -0.00281    0.03965
 20 Cu   -0.00215    0.00091   -0.01225
 21 Cu   -0.01119    0.02899   -0.01309
 22 Cu   -0.00927    0.02488   -0.00606
 23 Cu    0.00037    0.00083    0.00199
 24 Cu    0.00127    0.00430   -0.00283
 25 Cu   -0.00045    0.00216   -0.00117
 26 Cu    0.00064    0.00104   -0.00216
 27 Cu    0.00039    0.00747   -0.00530
 28 Cu    0.00025    0.00490   -0.00683
 29 Cu    0.00382    0.00778   -0.00530
 30 Cu    0.00572    0.00056    0.04361
 31 Cu   -0.00383   -0.00484    0.03039
 32 Cu   -0.01191    0.04170    0.07980
 33 Cu   -0.00274    0.01422   -0.02386
 34 Cu   -0.00337    0.00354    0.00458
 35 Cu    0.00004   -0.00073   -0.00172
 36 Cu   -0.00627    0.00717   -0.01237
 37 Cu    0.00625    0.00359   -0.00829
 38 Cu    0.00360    0.01050    0.04045
 39 Cu   -0.01076   -0.00102    0.04000
 40 Cu   -0.00632    0.01296   -0.02899
 41 Cu    0.00606   -0.02788    0.01585
 42 Cu    0.02000    0.02197   -0.02191
 43 Cu   -0.00028    0.00119   -0.00122
 44 Cu   -0.00150    0.00394   -0.00250
 45 Cu   -0.00048   -0.00230   -0.00991
 46 Cu   -0.00317    0.00617   -0.00733
 47 Cu    0.00312    0.00655   -0.00544
 48 H     0.03186   -0.03743    0.00531
 49 H     0.01206   -0.00230    0.11326
 50 H     0.02233   -0.02145    0.00441
 51 H     0.03428    0.02912    0.06653
 52 H     0.00501   -0.33643   -0.42628
 53 H    -0.00155    0.02419    0.00842
 54 H    -0.03536    0.01894   -0.03880
 55 H     0.01545   -0.01855   -0.00038
 56 H    -0.00039    0.07554    0.02857
 57 H    -0.01460    0.03313    0.00807
 58 H    -0.02403    0.00822   -0.00426
 59 H    -0.03056   -0.00772    0.00882
 60 H    -0.00983   -0.00092    0.06993
 61 H    -0.01194   -0.01285    0.00843
 62 H    -0.00372   -0.01400    0.00693
 63 H     0.00216   -0.00496    0.04425
 64 H    -0.01124    0.00540   -0.00406
 65 O    -0.03580    0.03097   -0.10249
 66 O     0.02330    0.06628    0.05971
 67 O    -0.00759   -0.01730   -0.00175
 68 O     0.00219   -0.04250    0.03184
 69 O     0.03266   -0.01913   -0.00552
 70 O     0.03365   -0.01039   -0.06291
 71 O     0.00060   -0.03128    0.06020
 72 O     0.01234   -0.08858   -0.02389

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178128    1.509030   14.209503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449933    3.722008   14.198840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735120    1.503676   14.207495    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019582    3.721447   14.202214    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319447    4.487201   16.292274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988852    2.292215   16.418091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733356    4.478841   16.358509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461176    2.270961   16.363207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733655    5.932684   14.220834    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019644    8.177548   14.191638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301374    5.947852   14.201945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585895    8.180536   14.191970    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590386    6.718712   16.290077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294680    8.949048   16.295751    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021396    6.715428   16.284901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282121    1.509573   14.222834    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584149    3.720339   14.190562    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147225    4.486651   16.268057    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588549    2.253239   16.284326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164608    5.951234   14.191094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447907    8.177252   14.185762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730886    8.924646   16.272713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441973    6.707440   16.282594    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165267    8.938937   16.276388    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286172    1.244745   20.076245    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169122    2.107597   19.050467    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842819    2.117474   20.852535    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936210    4.121729   19.619515    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956393    3.304729   17.551588    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724201    3.567399   20.065719    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938768    4.737624   19.050173    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505557    1.286048   20.762071    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262371    3.291457   19.991196    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414671    5.852618   20.835767    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678618    6.551765   20.951130    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810410    8.686178   20.054023    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999979    8.762778   19.021305    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597495    7.853873   20.432718    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968766    8.482958   18.989904    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634494    5.551629   20.270187    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517814    7.119152   20.535044    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484766    2.127420   19.989509    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909892    4.045445   19.377750    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093575    8.681516   19.951533    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864863    2.178941   21.035053    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031211    6.717789   21.059156    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826122    8.696134   19.992537    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216415    4.450428   19.955179    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009452    6.298307   20.819652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:43  -5.65   +inf  -266.152539    2             
iter:   2  07:51:46  -5.74  -3.81  -266.152195    2             
iter:   3  07:52:49  -6.54  -3.91  -266.151831    2             
iter:   4  07:53:53  -6.09  -4.47  -266.151778    2             
iter:   5  07:54:56  -7.23  -4.68  -266.151779    2             
iter:   6  07:55:59  -7.26  -4.65  -266.151763    2             
iter:   7  07:57:02  -7.03  -4.93  -266.151762    2             
iter:   8  07:58:06  -8.16  -5.18  -266.151764    1             

Converged after 8 iterations.

Dipole moment: (35.752629, 24.907235, -0.929987) |e|*Ang

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

Kinetic:       -613.750848
Potential:     +460.319913
External:        +0.000000
XC:            -123.379211
Entropy (-ST):   -0.545777
Local:          +10.931269
--------------------------
Free energy:   -266.424652
Extrapolated:  -266.151764

Fermi level: -3.08581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36108    0.23502
  0   295     -3.26429    0.21407
  0   296     -3.22116    0.19868
  0   297     -3.11195    0.14124

  1   294     -3.47466    0.24498
  1   295     -3.35808    0.23459
  1   296     -3.31695    0.22745
  1   297     -3.20171    0.19029



Forces in eV/Ang:
  0 Cu   -0.00242    0.00617    0.04778
  1 Cu    0.00574   -0.00523    0.04969
  2 Cu   -0.00177   -0.00412    0.04243
  3 Cu   -0.00068   -0.00474    0.05344
  4 Cu    0.00046    0.00545    0.00719
  5 Cu   -0.00121    0.02727   -0.02911
  6 Cu   -0.00072   -0.00507   -0.01375
  7 Cu    0.01072    0.02540   -0.00896
  8 Cu    0.00614    0.00444    0.00620
  9 Cu    0.00028    0.00071   -0.00112
 10 Cu   -0.00072   -0.00045   -0.00533
 11 Cu    0.00016    0.00270   -0.00655
 12 Cu    0.00883    0.00832   -0.01170
 13 Cu    0.00056    0.00850    0.00101
 14 Cu    0.00132    0.03865   -0.00662
 15 Cu    0.01581    0.01438    0.01909
 16 Cu   -0.00107    0.00490    0.04782
 17 Cu    0.00414    0.00565    0.04357
 18 Cu   -0.00084    0.00536    0.04834
 19 Cu    0.00804   -0.00231    0.04116
 20 Cu   -0.00243    0.00116   -0.01179
 21 Cu   -0.01173    0.02884   -0.01207
 22 Cu   -0.00893    0.02430   -0.00515
 23 Cu    0.00022    0.00083    0.00194
 24 Cu    0.00078    0.00449   -0.00208
 25 Cu   -0.00062    0.00179   -0.00034
 26 Cu    0.00055    0.00103   -0.00124
 27 Cu    0.00006    0.00792   -0.00313
 28 Cu    0.00049    0.00430   -0.00522
 29 Cu    0.00446    0.00799   -0.00412
 30 Cu    0.00558    0.00094    0.04443
 31 Cu   -0.00355   -0.00533    0.03201
 32 Cu   -0.01142    0.04210    0.07977
 33 Cu   -0.00283    0.01402   -0.02364
 34 Cu   -0.00396    0.00374    0.00506
 35 Cu   -0.00054   -0.00062   -0.00140
 36 Cu   -0.00528    0.00723   -0.01058
 37 Cu    0.00678    0.00356   -0.00727
 38 Cu    0.00364    0.01003    0.04274
 39 Cu   -0.01058   -0.00034    0.04221
 40 Cu   -0.00520    0.01321   -0.02861
 41 Cu    0.00525   -0.02760    0.01643
 42 Cu    0.02020    0.02226   -0.02117
 43 Cu    0.00006    0.00120   -0.00101
 44 Cu   -0.00092    0.00357   -0.00248
 45 Cu   -0.00015   -0.00195   -0.00872
 46 Cu   -0.00350    0.00600   -0.00581
 47 Cu    0.00257    0.00618   -0.00321
 48 H     0.02155   -0.02079    0.00213
 49 H    -0.00490   -0.00362    0.06293
 50 H     0.01657   -0.02098    0.00513
 51 H     0.03505    0.02886    0.06604
 52 H     0.00458   -0.33611   -0.42601
 53 H    -0.00592    0.01589    0.00958
 54 H    -0.02676    0.01046   -0.01229
 55 H     0.01490   -0.02038   -0.00106
 56 H    -0.00020    0.07500    0.02864
 57 H    -0.00747    0.01886    0.00466
 58 H    -0.01517    0.00818   -0.00344
 59 H    -0.01656   -0.00763    0.00709
 60 H    -0.00379    0.00141    0.03545
 61 H    -0.01213   -0.01461    0.00904
 62 H    -0.00421   -0.01459    0.00375
 63 H    -0.00687   -0.02368    0.03027
 64 H    -0.00146   -0.01119    0.00112
 65 O    -0.00826    0.01266   -0.04759
 66 O     0.02220    0.06564    0.05766
 67 O    -0.00632   -0.01377    0.00120
 68 O     0.00903   -0.04157    0.03111
 69 O     0.01515   -0.00474   -0.00303
 70 O     0.01260   -0.01411   -0.02561
 71 O    -0.00299   -0.01397    0.03173
 72 O     0.01263   -0.05118   -0.01476

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178115    1.509026   14.209498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449923    3.722007   14.198793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735113    1.503670   14.207474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019578    3.721447   14.202157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319419    4.487185   16.292245    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292242   16.418018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733376    4.478832   16.358391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461153    2.270954   16.363103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733646    5.932698   14.220788    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019642    8.177552   14.191634    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301367    5.947843   14.201935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585890    8.180527   14.191965    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590380    6.718696   16.290051    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294672    8.949042   16.295745    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021387    6.715424   16.284875    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282123    1.509569   14.222827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584148    3.720329   14.190565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147214    4.486648   16.268003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588538    2.253236   16.284316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951224   14.191090    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447898    8.177257   14.185762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730877    8.924642   16.272704    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441963    6.707436   16.282569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165255    8.938928   16.276374    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286376    1.244522   20.076317    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169275    2.107641   19.051272    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842925    2.117530   20.852441    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936362    4.121580   19.619415    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956499    3.304741   17.551496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724439    3.567541   20.065722    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938652    4.737770   19.049883    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505606    1.286075   20.762031    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262499    3.291470   19.991166    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414607    5.852768   20.835833    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678483    6.551732   20.951102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810224    8.686125   20.054095    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999966    8.762791   19.021840    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597484    7.853872   20.432721    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482915   18.989926    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634638    5.551808   20.270319    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517727    7.119292   20.534965    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484500    2.127684   19.988841    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910070    4.045328   19.377618    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093537    8.681427   19.951505    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864804    2.178877   21.035140    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030970    6.717526   21.059147    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826392    8.696121   19.992143    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216850    4.450087   19.955464    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009424    6.297735   20.819536    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:46  -5.70   +inf  -266.152103    2             
iter:   2  08:00:50  -6.46  -4.10  -266.152012    2             
iter:   3  08:01:53  -7.03  -4.20  -266.151908    2             
iter:   4  08:02:56  -5.72  -4.44  -266.151962    2             
iter:   5  08:04:00  -6.55  -4.60  -266.151851    2             
iter:   6  08:05:03  -6.84  -4.87  -266.151839    2             
iter:   7  08:06:07  -7.72  -5.01  -266.151837    2             

Converged after 7 iterations.

Dipole moment: (35.736334, 24.907533, -0.928953) |e|*Ang

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

Kinetic:       -613.700970
Potential:     +460.284517
External:        +0.000000
XC:            -123.394398
Entropy (-ST):   -0.545783
Local:          +10.931905
--------------------------
Free energy:   -266.424729
Extrapolated:  -266.151837

Fermi level: -3.08521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36052    0.23502
  0   295     -3.26367    0.21407
  0   296     -3.22051    0.19865
  0   297     -3.11136    0.14125

  1   294     -3.47405    0.24498
  1   295     -3.35751    0.23459
  1   296     -3.31639    0.22746
  1   297     -3.20110    0.19028



Forces in eV/Ang:
  0 Cu   -0.00228    0.00599    0.04702
  1 Cu    0.00583   -0.00505    0.04934
  2 Cu   -0.00197   -0.00449    0.04128
  3 Cu   -0.00059   -0.00440    0.05267
  4 Cu    0.00040    0.00549    0.00661
  5 Cu   -0.00115    0.02756   -0.02919
  6 Cu   -0.00092   -0.00510   -0.01481
  7 Cu    0.01101    0.02524   -0.00971
  8 Cu    0.00632    0.00433    0.00646
  9 Cu   -0.00008    0.00061   -0.00131
 10 Cu   -0.00124   -0.00070   -0.00568
 11 Cu   -0.00006    0.00280   -0.00671
 12 Cu    0.00922    0.00853   -0.01168
 13 Cu    0.00079    0.00841    0.00039
 14 Cu    0.00128    0.03905   -0.00657
 15 Cu    0.01550    0.01417    0.01774
 16 Cu   -0.00115    0.00506    0.04727
 17 Cu    0.00423    0.00551    0.04324
 18 Cu   -0.00094    0.00550    0.04744
 19 Cu    0.00800   -0.00247    0.04053
 20 Cu   -0.00230    0.00103   -0.01218
 21 Cu   -0.01145    0.02908   -0.01295
 22 Cu   -0.00909    0.02484   -0.00578
 23 Cu    0.00034    0.00092    0.00241
 24 Cu    0.00095    0.00426   -0.00231
 25 Cu   -0.00058    0.00218   -0.00079
 26 Cu    0.00070    0.00102   -0.00170
 27 Cu    0.00046    0.00752   -0.00378
 28 Cu    0.00030    0.00443   -0.00671
 29 Cu    0.00382    0.00777   -0.00445
 30 Cu    0.00562    0.00072    0.04418
 31 Cu   -0.00372   -0.00515    0.03117
 32 Cu   -0.01176    0.04167    0.07969
 33 Cu   -0.00257    0.01411   -0.02391
 34 Cu   -0.00356    0.00351    0.00506
 35 Cu   -0.00009   -0.00065   -0.00153
 36 Cu   -0.00588    0.00747   -0.00995
 37 Cu    0.00673    0.00357   -0.00892
 38 Cu    0.00381    0.01034    0.04149
 39 Cu   -0.01065   -0.00068    0.04102
 40 Cu   -0.00597    0.01302   -0.02893
 41 Cu    0.00583   -0.02770    0.01587
 42 Cu    0.02008    0.02208   -0.02184
 43 Cu   -0.00013    0.00138   -0.00113
 44 Cu   -0.00124    0.00379   -0.00224
 45 Cu   -0.00064   -0.00218   -0.00986
 46 Cu   -0.00322    0.00601   -0.00580
 47 Cu    0.00329    0.00627   -0.00450
 48 H     0.00930   -0.00106   -0.00153
 49 H    -0.02565   -0.00529    0.00107
 50 H     0.00914   -0.02050    0.00639
 51 H     0.03579    0.02872    0.06540
 52 H     0.00495   -0.33609   -0.42572
 53 H    -0.01099    0.00596    0.01100
 54 H    -0.01609    0.00021    0.02001
 55 H     0.01417   -0.02286   -0.00166
 56 H     0.00015    0.07416    0.02889
 57 H     0.00128    0.00140    0.00053
 58 H    -0.00440    0.00810   -0.00234
 59 H    -0.00001   -0.00764    0.00519
 60 H     0.00329    0.00407   -0.00572
 61 H    -0.01233   -0.01678    0.00993
 62 H    -0.00462   -0.01523    0.00065
 63 H    -0.01773   -0.04602    0.01350
 64 H     0.01005   -0.03078    0.00736
 65 O     0.02655   -0.01070    0.02226
 66 O     0.02051    0.06631    0.05780
 67 O    -0.00467   -0.00946    0.00524
 68 O     0.01790   -0.03989    0.03093
 69 O    -0.00714    0.01302   -0.00003
 70 O    -0.01390   -0.01902    0.02088
 71 O    -0.00694    0.00863   -0.00379
 72 O     0.01327   -0.00503   -0.00313

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178114    1.509026   14.209498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449922    3.722006   14.198790    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735112    1.503669   14.207472    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019577    3.721447   14.202153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319417    4.487184   16.292243    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292244   16.418012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733377    4.478831   16.358382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461151    2.270953   16.363095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733646    5.932699   14.220784    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019642    8.177553   14.191634    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301366    5.947843   14.201934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585890    8.180526   14.191965    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590380    6.718695   16.290050    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294671    8.949042   16.295743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021386    6.715424   16.284872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282123    1.509569   14.222826    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584148    3.720328   14.190566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147213    4.486647   16.268000    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588537    2.253235   16.284313    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951224   14.191089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447898    8.177258   14.185762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730876    8.924642   16.272702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441962    6.707436   16.282567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165254    8.938927   16.276372    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286379    1.244525   20.076319    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169266    2.107643   19.051270    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842926    2.117534   20.852435    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936374    4.121569   19.619407    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956506    3.304743   17.551490    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724451    3.567542   20.065724    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938654    4.737771   19.049894    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505610    1.286075   20.762028    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262509    3.291470   19.991164    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414611    5.852761   20.835834    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678484    6.551730   20.951101    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810227    8.686121   20.054099    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999972    8.762794   19.021838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597483    7.853870   20.432722    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482911   18.989924    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634638    5.551798   20.270312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517732    7.119282   20.534966    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484514    2.127681   19.988859    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910082    4.045320   19.377607    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093536    8.681426   19.951507    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864807    2.178873   21.035147    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030974    6.717524   21.059150    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826386    8.696115   19.992161    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216879    4.450082   19.955451    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009422    6.297738   20.819540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:50  -6.11   +inf  -266.151973    2             
iter:   2  08:09:53  -7.31  -4.58  -266.151891    2             
iter:   3  08:10:57  -7.01  -4.82  -266.151846    2             
iter:   4  08:12:00  -7.53  -5.00  -266.151840    2             

Converged after 4 iterations.

Dipole moment: (35.735668, 24.907783, -0.928920) |e|*Ang

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

Kinetic:       -613.666069
Potential:     +460.255925
External:        +0.000000
XC:            -123.396648
Entropy (-ST):   -0.545782
Local:          +10.927843
--------------------------
Free energy:   -266.424731
Extrapolated:  -266.151840

Fermi level: -3.08502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36032    0.23502
  0   295     -3.26348    0.21407
  0   296     -3.22033    0.19866
  0   297     -3.11116    0.14124

  1   294     -3.47386    0.24498
  1   295     -3.35731    0.23459
  1   296     -3.31616    0.22745
  1   297     -3.20093    0.19029



Forces in eV/Ang:
  0 Cu   -0.00228    0.00598    0.04736
  1 Cu    0.00584   -0.00505    0.04933
  2 Cu   -0.00194   -0.00436    0.04194
  3 Cu   -0.00064   -0.00449    0.05309
  4 Cu    0.00044    0.00565    0.00723
  5 Cu   -0.00130    0.02737   -0.02893
  6 Cu   -0.00077   -0.00493   -0.01398
  7 Cu    0.01089    0.02533   -0.00909
  8 Cu    0.00616    0.00452    0.00592
  9 Cu    0.00015    0.00087   -0.00164
 10 Cu   -0.00098   -0.00035   -0.00583
 11 Cu    0.00012    0.00295   -0.00680
 12 Cu    0.00849    0.00711   -0.01130
 13 Cu    0.00207    0.00775    0.00361
 14 Cu    0.00247    0.03853   -0.00786
 15 Cu    0.01570    0.01342    0.01916
 16 Cu   -0.00109    0.00511    0.04737
 17 Cu    0.00407    0.00549    0.04328
 18 Cu   -0.00079    0.00553    0.04786
 19 Cu    0.00815   -0.00249    0.04069
 20 Cu   -0.00237    0.00098   -0.01183
 21 Cu   -0.01164    0.02894   -0.01227
 22 Cu   -0.00898    0.02448   -0.00513
 23 Cu    0.00021    0.00072    0.00183
 24 Cu    0.00081    0.00414   -0.00243
 25 Cu   -0.00060    0.00173   -0.00080
 26 Cu    0.00072    0.00088   -0.00164
 27 Cu   -0.00042    0.00860   -0.00459
 28 Cu    0.00015    0.00548   -0.00271
 29 Cu    0.00403    0.00847   -0.00374
 30 Cu    0.00562    0.00073    0.04410
 31 Cu   -0.00369   -0.00518    0.03148
 32 Cu   -0.01152    0.04193    0.07979
 33 Cu   -0.00278    0.01419   -0.02352
 34 Cu   -0.00372    0.00383    0.00481
 35 Cu   -0.00042   -0.00047   -0.00177
 36 Cu   -0.00618    0.00632   -0.01307
 37 Cu    0.00559    0.00301   -0.00420
 38 Cu    0.00360    0.01027    0.04222
 39 Cu   -0.01063   -0.00056    0.04168
 40 Cu   -0.00550    0.01300   -0.02845
 41 Cu    0.00545   -0.02783    0.01636
 42 Cu    0.02015    0.02222   -0.02115
 43 Cu    0.00003    0.00120   -0.00141
 44 Cu   -0.00112    0.00342   -0.00265
 45 Cu    0.00021   -0.00206   -0.00650
 46 Cu   -0.00261    0.00720   -0.00708
 47 Cu    0.00254    0.00689   -0.00219
 48 H     0.00834   -0.00001   -0.00199
 49 H    -0.02496   -0.00577    0.00196
 50 H     0.00958   -0.02049    0.00592
 51 H     0.03569    0.02879    0.06582
 52 H     0.00507   -0.33632   -0.42553
 53 H    -0.01214    0.00507    0.01098
 54 H    -0.01657    0.00042    0.01903
 55 H     0.01424   -0.02323   -0.00226
 56 H     0.00041    0.07394    0.02887
 57 H     0.00086    0.00147    0.00055
 58 H    -0.00411    0.00799   -0.00230
 59 H     0.00075   -0.00736    0.00481
 60 H     0.00281    0.00411   -0.00506
 61 H    -0.01231   -0.01675    0.00983
 62 H    -0.00468   -0.01473    0.00107
 63 H    -0.01764   -0.04575    0.01349
 64 H     0.01023   -0.03076    0.00727
 65 O     0.02915   -0.00993    0.02636
 66 O     0.02211    0.06606    0.05986
 67 O    -0.00461   -0.01085    0.00315
 68 O     0.01940   -0.03889    0.02876
 69 O    -0.00862    0.01387    0.00063
 70 O    -0.01483   -0.01735    0.02249
 71 O    -0.00886    0.01033   -0.00576
 72 O     0.01310   -0.00307   -0.00283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178112    1.509025   14.209497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449920    3.722006   14.198783    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735111    1.503668   14.207469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019577    3.721447   14.202145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319413    4.487181   16.292239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292247   16.418001    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733380    4.478830   16.358364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461148    2.270952   16.363079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733645    5.932701   14.220777    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019641    8.177553   14.191633    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301365    5.947841   14.201932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585888    8.180525   14.191964    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590378    6.718693   16.290046    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294670    8.949041   16.295743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021385    6.715424   16.284868    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282123    1.509568   14.222825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584148    3.720327   14.190566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147212    4.486646   16.267993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588536    2.253234   16.284311    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951223   14.191088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447897    8.177258   14.185762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730875    8.924642   16.272700    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441961    6.707435   16.282563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165251    8.938926   16.276371    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286384    1.244532   20.076322    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169248    2.107646   19.051267    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842928    2.117543   20.852423    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936399    4.121546   19.619390    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956522    3.304747   17.551479    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724476    3.567543   20.065727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938658    4.737773   19.049914    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505616    1.286074   20.762020    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262529    3.291470   19.991160    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414619    5.852748   20.835835    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678485    6.551725   20.951099    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810233    8.686113   20.054105    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999985    8.762802   19.021833    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597481    7.853865   20.432724    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482903   18.989920    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634637    5.551779   20.270297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517743    7.119262   20.534967    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484543    2.127675   19.988897    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910106    4.045302   19.377587    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093534    8.681421   19.951511    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864815    2.178867   21.035158    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030982    6.717520   21.059155    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826374    8.696104   19.992196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216936    4.450074   19.955424    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009419    6.297747   20.819546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:55  -6.16   +inf  -266.152140    2             
iter:   2  08:15:58  -6.06  -4.03  -266.152071    2             
iter:   3  08:17:02  -6.95  -4.10  -266.151862    2             
iter:   4  08:18:05  -7.35  -5.00  -266.151845    2             
iter:   5  08:19:08  -7.51  -5.24  -266.151848    2             

Converged after 5 iterations.

Dipole moment: (35.737006, 24.907668, -0.929052) |e|*Ang

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

Kinetic:       -613.680625
Potential:     +460.268732
External:        +0.000000
XC:            -123.394850
Entropy (-ST):   -0.545776
Local:          +10.927782
--------------------------
Free energy:   -266.424736
Extrapolated:  -266.151848

Fermi level: -3.08502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36028    0.23502
  0   295     -3.26349    0.21407
  0   296     -3.22035    0.19867
  0   297     -3.11116    0.14124

  1   294     -3.47385    0.24498
  1   295     -3.35729    0.23459
  1   296     -3.31616    0.22745
  1   297     -3.20093    0.19029



Forces in eV/Ang:
  0 Cu   -0.00231    0.00601    0.04783
  1 Cu    0.00583   -0.00505    0.04983
  2 Cu   -0.00191   -0.00434    0.04240
  3 Cu   -0.00068   -0.00450    0.05348
  4 Cu    0.00049    0.00553    0.00711
  5 Cu   -0.00128    0.02732   -0.02889
  6 Cu   -0.00069   -0.00501   -0.01392
  7 Cu    0.01093    0.02532   -0.00891
  8 Cu    0.00605    0.00433    0.00616
  9 Cu    0.00012    0.00064   -0.00134
 10 Cu   -0.00077   -0.00060   -0.00547
 11 Cu    0.00028    0.00264   -0.00668
 12 Cu    0.00908    0.00831   -0.01199
 13 Cu    0.00074    0.00824    0.00110
 14 Cu    0.00126    0.03868   -0.00702
 15 Cu    0.01577    0.01421    0.01857
 16 Cu   -0.00106    0.00508    0.04790
 17 Cu    0.00410    0.00549    0.04377
 18 Cu   -0.00081    0.00551    0.04831
 19 Cu    0.00815   -0.00249    0.04121
 20 Cu   -0.00235    0.00103   -0.01171
 21 Cu   -0.01153    0.02897   -0.01234
 22 Cu   -0.00903    0.02447   -0.00521
 23 Cu    0.00031    0.00090    0.00198
 24 Cu    0.00093    0.00448   -0.00222
 25 Cu   -0.00055    0.00196   -0.00066
 26 Cu    0.00055    0.00114   -0.00147
 27 Cu    0.00015    0.00791   -0.00380
 28 Cu    0.00045    0.00447   -0.00541
 29 Cu    0.00430    0.00808   -0.00438
 30 Cu    0.00563    0.00075    0.04465
 31 Cu   -0.00365   -0.00514    0.03203
 32 Cu   -0.01158    0.04194    0.07999
 33 Cu   -0.00290    0.01411   -0.02358
 34 Cu   -0.00376    0.00363    0.00501
 35 Cu   -0.00051   -0.00074   -0.00162
 36 Cu   -0.00554    0.00719   -0.01136
 37 Cu    0.00669    0.00349   -0.00720
 38 Cu    0.00360    0.01024    0.04267
 39 Cu   -0.01064   -0.00058    0.04213
 40 Cu   -0.00552    0.01306   -0.02852
 41 Cu    0.00547   -0.02769    0.01636
 42 Cu    0.02009    0.02225   -0.02139
 43 Cu   -0.00012    0.00136   -0.00127
 44 Cu   -0.00106    0.00373   -0.00247
 45 Cu   -0.00024   -0.00204   -0.00873
 46 Cu   -0.00339    0.00620   -0.00620
 47 Cu    0.00270    0.00623   -0.00351
 48 H     0.00937   -0.00167   -0.00166
 49 H    -0.02432   -0.00578    0.00373
 50 H     0.00923   -0.02062    0.00628
 51 H     0.03553    0.02893    0.06568
 52 H     0.00478   -0.33609   -0.42562
 53 H    -0.01113    0.00626    0.01095
 54 H    -0.01645    0.00074    0.01856
 55 H     0.01429   -0.02295   -0.00186
 56 H     0.00028    0.07395    0.02898
 57 H     0.00078    0.00198    0.00067
 58 H    -0.00454    0.00793   -0.00230
 59 H    -0.00054   -0.00751    0.00508
 60 H     0.00243    0.00387   -0.00326
 61 H    -0.01224   -0.01678    0.00990
 62 H    -0.00460   -0.01487    0.00143
 63 H    -0.01728   -0.04481    0.01419
 64 H     0.00952   -0.02974    0.00702
 65 O     0.02730   -0.01045    0.02257
 66 O     0.02116    0.06664    0.05860
 67 O    -0.00478   -0.01057    0.00379
 68 O     0.01864   -0.03923    0.02980
 69 O    -0.00752    0.01319    0.00023
 70 O    -0.01408   -0.01792    0.02001
 71 O    -0.00743    0.00940   -0.00362
 72 O     0.01305   -0.00499   -0.00328

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178109    1.509024   14.209496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449919    3.722005   14.198773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735110    1.503667   14.207465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019576    3.721446   14.202133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319407    4.487178   16.292231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292253   16.417984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733384    4.478827   16.358338    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461143    2.270950   16.363056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733643    5.932705   14.220766    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019641    8.177554   14.191633    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301364    5.947840   14.201930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585887    8.180523   14.191964    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590376    6.718690   16.290041    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294668    8.949039   16.295741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021384    6.715423   16.284861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282122    1.509566   14.222824    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584147    3.720325   14.190567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147210    4.486645   16.267981    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588534    2.253233   16.284307    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951221   14.191087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447895    8.177260   14.185762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730873    8.924642   16.272697    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441958    6.707435   16.282557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165248    8.938924   16.276368    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286392    1.244542   20.076327    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169221    2.107651   19.051265    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842932    2.117557   20.852405    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936435    4.121512   19.619365    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956546    3.304753   17.551463    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724514    3.567545   20.065732    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938664    4.737775   19.049943    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505625    1.286073   20.762009    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262559    3.291470   19.991153    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414631    5.852730   20.835837    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678487    6.551717   20.951095    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810242    8.686101   20.054115    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000003    8.762812   19.021829    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597478    7.853859   20.432727    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482892   18.989914    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634637    5.551751   20.270275    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517759    7.119234   20.534969    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484585    2.127667   19.988953    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910142    4.045276   19.377556    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093530    8.681413   19.951517    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864826    2.178856   21.035176    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030994    6.717514   21.059162    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826356    8.696088   19.992247    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217022    4.450062   19.955384    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009414    6.297758   20.819556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:20:49  -6.22   +inf  -266.152112    2             
iter:   2  08:21:53  -6.05  -4.03  -266.152073    2             
iter:   3  08:22:56  -6.94  -4.11  -266.151861    1             
iter:   4  08:23:59  -7.23  -5.21  -266.151852    2             
iter:   5  08:25:03  -8.19  -5.55  -266.151854    2             

Converged after 5 iterations.

Dipole moment: (35.738114, 24.907872, -0.928934) |e|*Ang

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

Kinetic:       -613.685257
Potential:     +460.272530
External:        +0.000000
XC:            -123.393933
Entropy (-ST):   -0.545778
Local:          +10.927695
--------------------------
Free energy:   -266.424743
Extrapolated:  -266.151854

Fermi level: -3.08502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36028    0.23502
  0   295     -3.26348    0.21407
  0   296     -3.22034    0.19867
  0   297     -3.11115    0.14124

  1   294     -3.47385    0.24498
  1   295     -3.35729    0.23459
  1   296     -3.31616    0.22745
  1   297     -3.20092    0.19029



Forces in eV/Ang:
  0 Cu   -0.00229    0.00602    0.04755
  1 Cu    0.00587   -0.00507    0.04962
  2 Cu   -0.00195   -0.00435    0.04204
  3 Cu   -0.00066   -0.00450    0.05324
  4 Cu    0.00047    0.00554    0.00709
  5 Cu   -0.00127    0.02743   -0.02894
  6 Cu   -0.00076   -0.00505   -0.01415
  7 Cu    0.01095    0.02534   -0.00917
  8 Cu    0.00622    0.00444    0.00585
  9 Cu    0.00007    0.00077   -0.00167
 10 Cu   -0.00103   -0.00046   -0.00598
 11 Cu    0.00010    0.00284   -0.00693
 12 Cu    0.00885    0.00775   -0.01179
 13 Cu    0.00142    0.00808    0.00223
 14 Cu    0.00187    0.03861   -0.00750
 15 Cu    0.01572    0.01384    0.01849
 16 Cu   -0.00108    0.00505    0.04763
 17 Cu    0.00412    0.00551    0.04354
 18 Cu   -0.00082    0.00549    0.04802
 19 Cu    0.00812   -0.00247    0.04093
 20 Cu   -0.00236    0.00105   -0.01181
 21 Cu   -0.01156    0.02895   -0.01242
 22 Cu   -0.00902    0.02451   -0.00521
 23 Cu    0.00024    0.00076    0.00191
 24 Cu    0.00088    0.00424   -0.00261
 25 Cu   -0.00057    0.00191   -0.00094
 26 Cu    0.00071    0.00097   -0.00185
 27 Cu   -0.00005    0.00816   -0.00452
 28 Cu    0.00026    0.00502   -0.00446
 29 Cu    0.00400    0.00818   -0.00429
 30 Cu    0.00564    0.00078    0.04443
 31 Cu   -0.00370   -0.00518    0.03171
 32 Cu   -0.01161    0.04190    0.07987
 33 Cu   -0.00280    0.01409   -0.02357
 34 Cu   -0.00368    0.00374    0.00464
 35 Cu   -0.00031   -0.00058   -0.00190
 36 Cu   -0.00595    0.00680   -0.01234
 37 Cu    0.00612    0.00329   -0.00610
 38 Cu    0.00363    0.01024    0.04229
 39 Cu   -0.01064   -0.00057    0.04176
 40 Cu   -0.00561    0.01306   -0.02851
 41 Cu    0.00555   -0.02770    0.01629
 42 Cu    0.02011    0.02217   -0.02132
 43 Cu   -0.00003    0.00129   -0.00149
 44 Cu   -0.00116    0.00358   -0.00275
 45 Cu   -0.00011   -0.00217   -0.00797
 46 Cu   -0.00291    0.00668   -0.00688
 47 Cu    0.00277    0.00656   -0.00329
 48 H     0.00985   -0.00233   -0.00145
 49 H    -0.02323   -0.00569    0.00703
 50 H     0.00957   -0.02065    0.00621
 51 H     0.03556    0.02886    0.06555
 52 H     0.00501   -0.33618   -0.42562
 53 H    -0.01093    0.00624    0.01089
 54 H    -0.01692    0.00128    0.01689
 55 H     0.01426   -0.02315   -0.00194
 56 H     0.00050    0.07374    0.02898
 57 H     0.00027    0.00287    0.00096
 58 H    -0.00490    0.00788   -0.00231
 59 H    -0.00129   -0.00751    0.00523
 60 H     0.00195    0.00373   -0.00049
 61 H    -0.01223   -0.01666    0.00983
 62 H    -0.00454   -0.01473    0.00196
 63 H    -0.01659   -0.04347    0.01512
 64 H     0.00880   -0.02850    0.00665
 65 O     0.02611   -0.00883    0.02074
 66 O     0.02155    0.06639    0.05930
 67 O    -0.00480   -0.01104    0.00302
 68 O     0.01886   -0.03884    0.02908
 69 O    -0.00702    0.01236    0.00016
 70 O    -0.01268   -0.01730    0.01807
 71 O    -0.00771    0.00876   -0.00305
 72 O     0.01327   -0.00678   -0.00375

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178105    1.509022   14.209494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449916    3.722005   14.198759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735109    1.503665   14.207459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019575    3.721446   14.202116    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319399    4.487173   16.292222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292259   16.417961    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733389    4.478822   16.358302    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461136    2.270948   16.363026    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733641    5.932709   14.220752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019641    8.177556   14.191632    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301362    5.947837   14.201927    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585884    8.180520   14.191962    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590374    6.718686   16.290033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294666    8.949037   16.295739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021383    6.715423   16.284853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282122    1.509565   14.222822    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584146    3.720322   14.190567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147207    4.486643   16.267965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588531    2.253231   16.284302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951218   14.191085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447892    8.177261   14.185761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730871    8.924641   16.272693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441955    6.707434   16.282549    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165243    8.938922   16.276365    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286403    1.244555   20.076333    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169187    2.107657   19.051265    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842936    2.117575   20.852381    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936484    4.121467   19.619332    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956578    3.304761   17.551441    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724564    3.567548   20.065739    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938670    4.737779   19.049981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505637    1.286072   20.761994    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262599    3.291469   19.991145    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414646    5.852706   20.835841    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678490    6.551707   20.951091    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810253    8.686086   20.054129    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000027    8.762827   19.021826    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597474    7.853850   20.432731    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482877   18.989907    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634637    5.551715   20.270247    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517779    7.119197   20.534970    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484642    2.127657   19.989025    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910191    4.045241   19.377515    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093525    8.681402   19.951524    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864842    2.178843   21.035198    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031009    6.717505   21.059172    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826334    8.696066   19.992314    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217137    4.450045   19.955331    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009408    6.297772   20.819568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:44  -6.85   +inf  -266.151924    2             
iter:   2  08:27:47  -6.63  -4.30  -266.151926    2             
iter:   3  08:28:50  -7.51  -4.39  -266.151863    2             

Converged after 3 iterations.

Dipole moment: (35.740109, 24.908098, -0.928669) |e|*Ang

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

Kinetic:       -613.684510
Potential:     +460.271444
External:        +0.000000
XC:            -123.393477
Entropy (-ST):   -0.545780
Local:          +10.927569
--------------------------
Free energy:   -266.424753
Extrapolated:  -266.151863

Fermi level: -3.08488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36009    0.23501
  0   295     -3.26332    0.21406
  0   296     -3.22022    0.19867
  0   297     -3.11103    0.14125

  1   294     -3.47371    0.24498
  1   295     -3.35714    0.23459
  1   296     -3.31602    0.22745
  1   297     -3.20077    0.19028



Forces in eV/Ang:
  0 Cu   -0.00225    0.00617    0.04721
  1 Cu    0.00585   -0.00504    0.04956
  2 Cu   -0.00198   -0.00431    0.04151
  3 Cu   -0.00059   -0.00439    0.05293
  4 Cu    0.00047    0.00542    0.00688
  5 Cu   -0.00115    0.02781   -0.02903
  6 Cu   -0.00096   -0.00518   -0.01451
  7 Cu    0.01102    0.02551   -0.00947
  8 Cu    0.00639    0.00458    0.00578
  9 Cu    0.00003    0.00044   -0.00184
 10 Cu   -0.00118   -0.00034   -0.00634
 11 Cu   -0.00004    0.00261   -0.00713
 12 Cu    0.00911    0.00805   -0.01283
 13 Cu    0.00097    0.00859    0.00053
 14 Cu    0.00157    0.03850   -0.00809
 15 Cu    0.01571    0.01424    0.01680
 16 Cu   -0.00113    0.00491    0.04749
 17 Cu    0.00420    0.00551    0.04341
 18 Cu   -0.00091    0.00532    0.04771
 19 Cu    0.00806   -0.00248    0.04072
 20 Cu   -0.00234    0.00110   -0.01197
 21 Cu   -0.01148    0.02881   -0.01276
 22 Cu   -0.00914    0.02456   -0.00552
 23 Cu    0.00038    0.00057    0.00198
 24 Cu    0.00099    0.00445   -0.00293
 25 Cu   -0.00061    0.00192   -0.00128
 26 Cu    0.00068    0.00123   -0.00223
 27 Cu    0.00036    0.00764   -0.00548
 28 Cu    0.00030    0.00488   -0.00668
 29 Cu    0.00381    0.00777   -0.00542
 30 Cu    0.00563    0.00088    0.04435
 31 Cu   -0.00374   -0.00515    0.03140
 32 Cu   -0.01179    0.04191    0.07984
 33 Cu   -0.00259    0.01402   -0.02368
 34 Cu   -0.00365    0.00380    0.00440
 35 Cu   -0.00019   -0.00082   -0.00204
 36 Cu   -0.00598    0.00707   -0.01280
 37 Cu    0.00645    0.00359   -0.00831
 38 Cu    0.00377    0.01017    0.04178
 39 Cu   -0.01066   -0.00067    0.04123
 40 Cu   -0.00595    0.01310   -0.02877
 41 Cu    0.00586   -0.02762    0.01597
 42 Cu    0.02014    0.02183   -0.02166
 43 Cu   -0.00011    0.00119   -0.00157
 44 Cu   -0.00125    0.00400   -0.00280
 45 Cu   -0.00052   -0.00216   -0.00993
 46 Cu   -0.00310    0.00618   -0.00743
 47 Cu    0.00316    0.00650   -0.00510
 48 H     0.01103   -0.00406   -0.00095
 49 H    -0.02207   -0.00566    0.01043
 50 H     0.00944   -0.02072    0.00644
 51 H     0.03538    0.02889    0.06532
 52 H     0.00514   -0.33612   -0.42583
 53 H    -0.00986    0.00728    0.01077
 54 H    -0.01709    0.00189    0.01546
 55 H     0.01435   -0.02297   -0.00170
 56 H     0.00065    0.07353    0.02908
 57 H    -0.00011    0.00375    0.00121
 58 H    -0.00547    0.00781   -0.00232
 59 H    -0.00282   -0.00766    0.00561
 60 H     0.00134    0.00349    0.00261
 61 H    -0.01217   -0.01660    0.00982
 62 H    -0.00444   -0.01478    0.00252
 63 H    -0.01588   -0.04188    0.01618
 64 H     0.00781   -0.02692    0.00623
 65 O     0.02465   -0.00875    0.01809
 66 O     0.02124    0.06695    0.05982
 67 O    -0.00489   -0.01136    0.00328
 68 O     0.01875   -0.03875    0.02902
 69 O    -0.00635    0.01167    0.00012
 70 O    -0.01190   -0.01728    0.01605
 71 O    -0.00669    0.00787   -0.00141
 72 O     0.01323   -0.00807   -0.00423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178100    1.509020   14.209492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449913    3.722003   14.198742    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735107    1.503662   14.207451    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019573    3.721445   14.202095    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319388    4.487167   16.292209    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292269   16.417932    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733396    4.478817   16.358256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461128    2.270945   16.362986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733638    5.932714   14.220734    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019641    8.177558   14.191630    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301359    5.947834   14.201922    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585882    8.180516   14.191960    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590370    6.718681   16.290023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294664    8.949034   16.295735    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021381    6.715422   16.284840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282122    1.509562   14.222819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584145    3.720318   14.190568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147203    4.486641   16.267945    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588528    2.253229   16.284295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951215   14.191082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447889    8.177263   14.185760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730868    8.924641   16.272687    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441950    6.707433   16.282538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165237    8.938918   16.276359    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286419    1.244568   20.076341    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169147    2.107665   19.051272    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842942    2.117597   20.852351    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936545    4.121410   19.619291    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956619    3.304772   17.551413    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724629    3.567553   20.065747    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938679    4.737786   19.050025    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505653    1.286071   20.761975    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262650    3.291467   19.991134    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414664    5.852677   20.835846    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678492    6.551693   20.951086    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810265    8.686066   20.054146    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000056    8.762844   19.021828    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597469    7.853839   20.432736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482858   18.989900    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634638    5.551673   20.270213    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517804    7.119154   20.534971    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484710    2.127646   19.989111    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910252    4.045197   19.377464    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093519    8.681388   19.951533    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864862    2.178826   21.035226    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031027    6.717493   21.059184    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826307    8.696040   19.992394    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217283    4.450023   19.955268    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009401    6.297786   20.819582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:32:49  -6.27   +inf  -266.151956    2             
iter:   2  08:33:52  -7.02  -4.47  -266.151903    2             
iter:   3  08:34:55  -7.51  -4.65  -266.151889    2             

Converged after 3 iterations.

Dipole moment: (35.741172, 24.907889, -0.929606) |e|*Ang

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

Kinetic:       -613.722981
Potential:     +460.305456
External:        +0.000000
XC:            -123.389089
Entropy (-ST):   -0.545771
Local:          +10.927610
--------------------------
Free energy:   -266.424774
Extrapolated:  -266.151889

Fermi level: -3.08529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36063    0.23503
  0   295     -3.26377    0.21407
  0   296     -3.22061    0.19866
  0   297     -3.11140    0.14122

  1   294     -3.47412    0.24498
  1   295     -3.35759    0.23459
  1   296     -3.31642    0.22745
  1   297     -3.20122    0.19030



Forces in eV/Ang:
  0 Cu   -0.00243    0.00572    0.04826
  1 Cu    0.00589   -0.00508    0.04976
  2 Cu   -0.00183   -0.00442    0.04315
  3 Cu   -0.00084   -0.00470    0.05381
  4 Cu    0.00048    0.00574    0.00711
  5 Cu   -0.00153    0.02661   -0.02917
  6 Cu   -0.00026   -0.00478   -0.01362
  7 Cu    0.01081    0.02501   -0.00866
  8 Cu    0.00577    0.00409    0.00591
  9 Cu    0.00026    0.00114   -0.00113
 10 Cu   -0.00041   -0.00077   -0.00495
 11 Cu    0.00057    0.00296   -0.00621
 12 Cu    0.00890    0.00795   -0.01023
 13 Cu    0.00131    0.00704    0.00407
 14 Cu    0.00154    0.03867   -0.00558
 15 Cu    0.01590    0.01348    0.02181
 16 Cu   -0.00096    0.00530    0.04801
 17 Cu    0.00399    0.00546    0.04388
 18 Cu   -0.00067    0.00584    0.04866
 19 Cu    0.00820   -0.00249    0.04144
 20 Cu   -0.00241    0.00089   -0.01168
 21 Cu   -0.01169    0.02925   -0.01226
 22 Cu   -0.00882    0.02434   -0.00508
 23 Cu    0.00017    0.00117    0.00180
 24 Cu    0.00073    0.00420   -0.00177
 25 Cu   -0.00048    0.00197   -0.00044
 26 Cu    0.00055    0.00085   -0.00103
 27 Cu   -0.00058    0.00899   -0.00188
 28 Cu    0.00044    0.00463   -0.00179
 29 Cu    0.00477    0.00895   -0.00242
 30 Cu    0.00566    0.00057    0.04460
 31 Cu   -0.00356   -0.00519    0.03239
 32 Cu   -0.01124    0.04193    0.07965
 33 Cu   -0.00335    0.01426   -0.02385
 34 Cu   -0.00391    0.00351    0.00531
 35 Cu   -0.00087   -0.00034   -0.00175
 36 Cu   -0.00540    0.00674   -0.01012
 37 Cu    0.00629    0.00284   -0.00345
 38 Cu    0.00335    0.01037    0.04337
 39 Cu   -0.01059   -0.00037    0.04293
 40 Cu   -0.00486    0.01295   -0.02846
 41 Cu    0.00487   -0.02782    0.01640
 42 Cu    0.02003    0.02290   -0.02132
 43 Cu   -0.00001    0.00164   -0.00151
 44 Cu   -0.00082    0.00302   -0.00261
 45 Cu    0.00052   -0.00193   -0.00546
 46 Cu   -0.00312    0.00706   -0.00504
 47 Cu    0.00205    0.00634   -0.00031
 48 H     0.01148   -0.00476   -0.00078
 49 H    -0.02027   -0.00560    0.01587
 50 H     0.01026   -0.02089    0.00629
 51 H     0.03555    0.02875    0.06508
 52 H     0.00473   -0.33599   -0.42544
 53 H    -0.00978    0.00686    0.01080
 54 H    -0.01788    0.00274    0.01278
 55 H     0.01426   -0.02348   -0.00187
 56 H     0.00091    0.07324    0.02902
 57 H    -0.00092    0.00520    0.00169
 58 H    -0.00595    0.00772   -0.00233
 59 H    -0.00373   -0.00761    0.00573
 60 H     0.00066    0.00331    0.00692
 61 H    -0.01224   -0.01648    0.00975
 62 H    -0.00444   -0.01457    0.00320
 63 H    -0.01483   -0.03993    0.01764
 64 H     0.00671   -0.02501    0.00563
 65 O     0.02177   -0.00535    0.01314
 66 O     0.02176    0.06555    0.05732
 67 O    -0.00503   -0.01197    0.00162
 68 O     0.01882   -0.03862    0.02815
 69 O    -0.00490    0.01013   -0.00034
 70 O    -0.00862   -0.01622    0.01130
 71 O    -0.00742    0.00630   -0.00001
 72 O     0.01373   -0.01260   -0.00513

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178094    1.509018   14.209489    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449909    3.722003   14.198721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735105    1.503659   14.207442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019572    3.721444   14.202070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319376    4.487160   16.292195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292279   16.417899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733404    4.478811   16.358202    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461119    2.270941   16.362941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733635    5.932721   14.220712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019640    8.177560   14.191628    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301356    5.947830   14.201917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585878    8.180512   14.191959    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590366    6.718676   16.290013    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294660    8.949030   16.295733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021379    6.715422   16.284828    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282121    1.509560   14.222815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584143    3.720314   14.190568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147200    4.486638   16.267921    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588524    2.253226   16.284290    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951211   14.191079    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447886    8.177265   14.185759    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730864    8.924641   16.272682    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441945    6.707432   16.282526    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165229    8.938914   16.276355    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286441    1.244581   20.076352    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169101    2.107675   19.051290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842950    2.117624   20.852314    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936620    4.121341   19.619240    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956668    3.304784   17.551379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724709    3.567559   20.065757    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938687    4.737795   19.050074    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505672    1.286068   20.761952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262712    3.291465   19.991122    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414684    5.852645   20.835852    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678493    6.551677   20.951079    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810276    8.686042   20.054167    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000090    8.762865   19.021839    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597463    7.853826   20.432742    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482835   18.989892    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634642    5.551626   20.270176    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517830    7.119105   20.534971    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484788    2.127636   19.989206    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910326    4.045144   19.377401    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093511    8.681369   19.951541    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864886    2.178807   21.035258    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031046    6.717475   21.059199    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826280    8.696010   19.992482    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217460    4.449993   19.955194    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009392    6.297795   20.819598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:40  -5.22   +inf  -266.153585    3             
iter:   2  08:39:43  -5.38  -3.68  -266.152984    2             
iter:   3  08:40:47  -6.13  -3.79  -266.152017    2             
iter:   4  08:41:50  -6.15  -4.52  -266.151873    2             
iter:   5  08:42:53  -7.01  -4.99  -266.151881    2             
iter:   6  08:43:57  -8.11  -5.43  -266.151883    2             

Converged after 6 iterations.

Dipole moment: (35.743829, 24.908449, -0.929041) |e|*Ang

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

Kinetic:       -613.700281
Potential:     +460.284238
External:        +0.000000
XC:            -123.390798
Entropy (-ST):   -0.545771
Local:          +10.927843
--------------------------
Free energy:   -266.424769
Extrapolated:  -266.151883

Fermi level: -3.08507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36032    0.23501
  0   295     -3.26352    0.21406
  0   296     -3.22041    0.19867
  0   297     -3.11121    0.14124

  1   294     -3.47390    0.24498
  1   295     -3.35734    0.23459
  1   296     -3.31619    0.22745
  1   297     -3.20097    0.19029



Forces in eV/Ang:
  0 Cu   -0.00233    0.00611    0.04782
  1 Cu    0.00584   -0.00501    0.04982
  2 Cu   -0.00190   -0.00423    0.04238
  3 Cu   -0.00068   -0.00447    0.05346
  4 Cu    0.00051    0.00546    0.00683
  5 Cu   -0.00130    0.02744   -0.02908
  6 Cu   -0.00063   -0.00509   -0.01414
  7 Cu    0.01095    0.02546   -0.00909
  8 Cu    0.00611    0.00444    0.00568
  9 Cu    0.00011    0.00058   -0.00150
 10 Cu   -0.00079   -0.00044   -0.00598
 11 Cu    0.00029    0.00257   -0.00698
 12 Cu    0.00923    0.00818   -0.01210
 13 Cu    0.00078    0.00803    0.00152
 14 Cu    0.00117    0.03851   -0.00707
 15 Cu    0.01590    0.01422    0.01862
 16 Cu   -0.00107    0.00494    0.04788
 17 Cu    0.00411    0.00544    0.04373
 18 Cu   -0.00080    0.00541    0.04826
 19 Cu    0.00812   -0.00254    0.04116
 20 Cu   -0.00241    0.00108   -0.01185
 21 Cu   -0.01152    0.02885   -0.01267
 22 Cu   -0.00904    0.02427   -0.00536
 23 Cu    0.00031    0.00073    0.00189
 24 Cu    0.00091    0.00454   -0.00270
 25 Cu   -0.00051    0.00188   -0.00098
 26 Cu    0.00059    0.00122   -0.00194
 27 Cu    0.00010    0.00797   -0.00422
 28 Cu    0.00040    0.00472   -0.00532
 29 Cu    0.00418    0.00807   -0.00450
 30 Cu    0.00562    0.00088    0.04463
 31 Cu   -0.00366   -0.00511    0.03202
 32 Cu   -0.01160    0.04209    0.07983
 33 Cu   -0.00299    0.01404   -0.02380
 34 Cu   -0.00378    0.00376    0.00447
 35 Cu   -0.00053   -0.00076   -0.00215
 36 Cu   -0.00554    0.00698   -0.01173
 37 Cu    0.00658    0.00347   -0.00680
 38 Cu    0.00359    0.01012    0.04263
 39 Cu   -0.01062   -0.00060    0.04209
 40 Cu   -0.00548    0.01310   -0.02867
 41 Cu    0.00546   -0.02758    0.01617
 42 Cu    0.02008    0.02215   -0.02171
 43 Cu   -0.00013    0.00131   -0.00163
 44 Cu   -0.00106    0.00378   -0.00296
 45 Cu   -0.00017   -0.00201   -0.00853
 46 Cu   -0.00321    0.00622   -0.00655
 47 Cu    0.00274    0.00637   -0.00354
 48 H     0.01275   -0.00698   -0.00056
 49 H    -0.01874   -0.00541    0.01975
 50 H     0.01013   -0.02106    0.00667
 51 H     0.03527    0.02915    0.06500
 52 H     0.00492   -0.33599   -0.42561
 53 H    -0.00882    0.00823    0.01070
 54 H    -0.01814    0.00334    0.01108
 55 H     0.01433   -0.02317   -0.00154
 56 H     0.00107    0.07288    0.02932
 57 H    -0.00135    0.00622    0.00194
 58 H    -0.00663    0.00746   -0.00238
 59 H    -0.00557   -0.00763    0.00578
 60 H    -0.00013    0.00293    0.01052
 61 H    -0.01212   -0.01640    0.00962
 62 H    -0.00432   -0.01451    0.00393
 63 H    -0.01389   -0.03795    0.01914
 64 H     0.00530   -0.02301    0.00492
 65 O     0.01786   -0.00411    0.00542
 66 O     0.02196    0.06742    0.05950
 67 O    -0.00515   -0.01189    0.00107
 68 O     0.01829   -0.03834    0.02824
 69 O    -0.00291    0.00845   -0.00095
 70 O    -0.00600   -0.01590    0.00501
 71 O    -0.00743    0.00498    0.00439
 72 O     0.01376   -0.01871   -0.00652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178086    1.509015   14.209485    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449905    3.722001   14.198697    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735102    1.503656   14.207432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019570    3.721443   14.202040    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319362    4.487151   16.292178    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292290   16.417860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733413    4.478803   16.358139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461108    2.270937   16.362888    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733631    5.932729   14.220686    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019640    8.177563   14.191626    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301352    5.947826   14.201911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585874    8.180507   14.191957    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590361    6.718670   16.290000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294657    8.949026   16.295731    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021376    6.715422   16.284812    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282121    1.509557   14.222811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584141    3.720308   14.190569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147195    4.486635   16.267894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588519    2.253223   16.284282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951207   14.191075    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447882    8.177268   14.185757    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730861    8.924641   16.272676    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441938    6.707431   16.282512    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165220    8.938910   16.276350    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286468    1.244591   20.076366    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169053    2.107687   19.051325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842960    2.117655   20.852271    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936707    4.121259   19.619180    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956726    3.304798   17.551340    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724805    3.567569   20.065768    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938697    4.737808   19.050126    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505695    1.286066   20.761925    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262785    3.291462   19.991108    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414707    5.852611   20.835861    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678493    6.551658   20.951071    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810285    8.686014   20.054193    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000127    8.762888   19.021863    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597456    7.853810   20.432749    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482808   18.989885    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634649    5.551576   20.270136    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517858    7.119053   20.534970    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484871    2.127630   19.989303    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910415    4.045082   19.377328    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093502    8.681346   19.951548    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864914    2.178784   21.035295    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031064    6.717450   21.059214    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826254    8.695976   19.992573    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217668    4.449954   19.955114    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009382    6.297794   20.819614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:37  -6.42   +inf  -266.151918    2             
iter:   2  08:46:41  -7.32  -4.62  -266.151907    2             
iter:   3  08:47:44  -7.78  -4.78  -266.151890    2             

Converged after 3 iterations.

Dipole moment: (35.746233, 24.908562, -0.928452) |e|*Ang

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

Kinetic:       -613.680274
Potential:     +460.265788
External:        +0.000000
XC:            -123.392522
Entropy (-ST):   -0.545791
Local:          +10.928014
--------------------------
Free energy:   -266.424786
Extrapolated:  -266.151890

Fermi level: -3.08497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36026    0.23502
  0   295     -3.26341    0.21406
  0   296     -3.22027    0.19866
  0   297     -3.11111    0.14125

  1   294     -3.47382    0.24498
  1   295     -3.35726    0.23459
  1   296     -3.31613    0.22746
  1   297     -3.20084    0.19027



Forces in eV/Ang:
  0 Cu   -0.00217    0.00595    0.04609
  1 Cu    0.00588   -0.00517    0.04876
  2 Cu   -0.00212   -0.00470    0.04015
  3 Cu   -0.00050   -0.00441    0.05190
  4 Cu    0.00034    0.00554    0.00663
  5 Cu   -0.00109    0.02786   -0.02905
  6 Cu   -0.00124   -0.00517   -0.01526
  7 Cu    0.01108    0.02523   -0.01021
  8 Cu    0.00678    0.00447    0.00617
  9 Cu    0.00000    0.00078   -0.00196
 10 Cu   -0.00166   -0.00033   -0.00648
 11 Cu   -0.00039    0.00313   -0.00687
 12 Cu    0.00890    0.00758   -0.01272
 13 Cu    0.00193    0.00829    0.00159
 14 Cu    0.00248    0.03862   -0.00869
 15 Cu    0.01569    0.01353    0.01626
 16 Cu   -0.00120    0.00513    0.04651
 17 Cu    0.00430    0.00572    0.04253
 18 Cu   -0.00101    0.00552    0.04666
 19 Cu    0.00801   -0.00230    0.03976
 20 Cu   -0.00227    0.00098   -0.01224
 21 Cu   -0.01150    0.02916   -0.01308
 22 Cu   -0.00915    0.02517   -0.00563
 23 Cu    0.00040    0.00049    0.00254
 24 Cu    0.00094    0.00376   -0.00299
 25 Cu   -0.00069    0.00218   -0.00133
 26 Cu    0.00100    0.00083   -0.00234
 27 Cu    0.00015    0.00789   -0.00665
 28 Cu   -0.00001    0.00555   -0.00604
 29 Cu    0.00328    0.00788   -0.00562
 30 Cu    0.00568    0.00062    0.04353
 31 Cu   -0.00385   -0.00533    0.03017
 32 Cu   -0.01193    0.04133    0.07966
 33 Cu   -0.00218    0.01411   -0.02363
 34 Cu   -0.00345    0.00373    0.00471
 35 Cu    0.00018   -0.00043   -0.00193
 36 Cu   -0.00679    0.00684   -0.01392
 37 Cu    0.00553    0.00325   -0.00751
 38 Cu    0.00393    0.01049    0.04041
 39 Cu   -0.01071   -0.00063    0.03990
 40 Cu   -0.00639    0.01293   -0.02875
 41 Cu    0.00619   -0.02773    0.01578
 42 Cu    0.02016    0.02188   -0.02162
 43 Cu   -0.00002    0.00139   -0.00169
 44 Cu   -0.00149    0.00369   -0.00254
 45 Cu   -0.00047   -0.00253   -0.00952
 46 Cu   -0.00231    0.00692   -0.00849
 47 Cu    0.00348    0.00682   -0.00541
 48 H     0.01354   -0.00796   -0.00005
 49 H    -0.01738   -0.00531    0.02414
 50 H     0.01074   -0.02120    0.00665
 51 H     0.03512    0.02899    0.06460
 52 H     0.00564   -0.33613   -0.42585
 53 H    -0.00807    0.00813    0.01063
 54 H    -0.01858    0.00418    0.00872
 55 H     0.01436   -0.02349   -0.00151
 56 H     0.00151    0.07239    0.02935
 57 H    -0.00202    0.00751    0.00246
 58 H    -0.00716    0.00740   -0.00232
 59 H    -0.00668   -0.00778    0.00621
 60 H    -0.00066    0.00273    0.01401
 61 H    -0.01214   -0.01631    0.00964
 62 H    -0.00426   -0.01451    0.00446
 63 H    -0.01294   -0.03608    0.02032
 64 H     0.00434   -0.02129    0.00451
 65 O     0.01622   -0.00222    0.00398
 66 O     0.02157    0.06695    0.06102
 67 O    -0.00517   -0.01264    0.00117
 68 O     0.01854   -0.03825    0.02736
 69 O    -0.00232    0.00752   -0.00074
 70 O    -0.00415   -0.01544    0.00371
 71 O    -0.00634    0.00323    0.00476
 72 O     0.01417   -0.01957   -0.00693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    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     1.178077    1.509012   14.209480    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449899    3.722000   14.198666    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735099    1.503652   14.207417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019567    3.721442   14.202002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319343    4.487140   16.292156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988857    2.292306   16.417809    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733425    4.478793   16.358056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461093    2.270931   16.362817    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733626    5.932739   14.220653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019639    8.177566   14.191623    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301347    5.947821   14.201903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585869    8.180501   14.191953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590355    6.718661   16.289981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294652    8.949022   16.295725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021372    6.715421   16.284791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282120    1.509553   14.222806    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584139    3.720302   14.190569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147188    4.486630   16.267855    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588512    2.253219   16.284272    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164610    5.951201   14.191070    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447876    8.177272   14.185755    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730855    8.924641   16.272667    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441931    6.707430   16.282491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165209    8.938904   16.276341    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286507    1.244599   20.076385    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168997    2.107703   19.051386    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842975    2.117694   20.852217    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936818    4.121156   19.619102    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956801    3.304817   17.551289    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724930    3.567583   20.065783    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938707    4.737828   19.050184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505723    1.286061   20.761891    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262880    3.291456   19.991090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414733    5.852572   20.835874    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678491    6.551632   20.951061    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810291    8.685977   20.054227    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000172    8.762917   19.021909    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597447    7.853791   20.432757    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968772    8.482775   18.989879    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634662    5.551521   20.270090    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517889    7.118995   20.534966    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484967    2.127629   19.989411    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910527    4.045003   19.377237    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093489    8.681315   19.951555    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864950    2.178757   21.035341    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031083    6.717412   21.059234    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826230    8.695935   19.992674    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217936    4.449899   19.955020    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009370    6.297780   20.819631    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:27  -5.43   +inf  -266.152704    2             
iter:   2  08:51:30  -5.93  -3.96  -266.152274    2             
iter:   3  08:52:34  -6.59  -4.08  -266.152020    2             
iter:   4  08:53:37  -6.30  -4.65  -266.151901    2             
iter:   5  08:54:40  -7.28  -5.10  -266.151898    2             
iter:   6  08:55:43  -8.45  -5.64  -266.151898    2             

Converged after 6 iterations.

Dipole moment: (35.748536, 24.908958, -0.929093) |e|*Ang

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

Kinetic:       -613.690855
Potential:     +460.274865
External:        +0.000000
XC:            -123.391320
Entropy (-ST):   -0.545772
Local:          +10.928298
--------------------------
Free energy:   -266.424784
Extrapolated:  -266.151898

Fermi level: -3.08512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36039    0.23502
  0   295     -3.26355    0.21406
  0   296     -3.22043    0.19866
  0   297     -3.11125    0.14124

  1   294     -3.47394    0.24498
  1   295     -3.35741    0.23459
  1   296     -3.31625    0.22745
  1   297     -3.20101    0.19028



Forces in eV/Ang:
  0 Cu   -0.00229    0.00610    0.04759
  1 Cu    0.00586   -0.00504    0.04976
  2 Cu   -0.00196   -0.00433    0.04199
  3 Cu   -0.00063   -0.00444    0.05326
  4 Cu    0.00045    0.00538    0.00664
  5 Cu   -0.00126    0.02757   -0.02903
  6 Cu   -0.00074   -0.00518   -0.01448
  7 Cu    0.01102    0.02538   -0.00936
  8 Cu    0.00627    0.00440    0.00576
  9 Cu    0.00004    0.00059   -0.00143
 10 Cu   -0.00102   -0.00050   -0.00607
 11 Cu    0.00014    0.00266   -0.00687
 12 Cu    0.00937    0.00815   -0.01163
 13 Cu    0.00117    0.00770    0.00219
 14 Cu    0.00120    0.03878   -0.00696
 15 Cu    0.01575    0.01398    0.01858
 16 Cu   -0.00110    0.00497    0.04774
 17 Cu    0.00417    0.00549    0.04368
 18 Cu   -0.00088    0.00540    0.04800
 19 Cu    0.00808   -0.00249    0.04101
 20 Cu   -0.00234    0.00111   -0.01191
 21 Cu   -0.01144    0.02895   -0.01290
 22 Cu   -0.00908    0.02450   -0.00543
 23 Cu    0.00036    0.00072    0.00235
 24 Cu    0.00091    0.00435   -0.00278
 25 Cu   -0.00050    0.00203   -0.00105
 26 Cu    0.00070    0.00119   -0.00201
 27 Cu    0.00016    0.00790   -0.00443
 28 Cu    0.00022    0.00499   -0.00500
 29 Cu    0.00380    0.00803   -0.00416
 30 Cu    0.00565    0.00084    0.04460
 31 Cu   -0.00371   -0.00515    0.03175
 32 Cu   -0.01172    0.04187    0.07985
 33 Cu   -0.00282    0.01400   -0.02382
 34 Cu   -0.00367    0.00367    0.00444
 35 Cu   -0.00035   -0.00068   -0.00221
 36 Cu   -0.00582    0.00693   -0.01163
 37 Cu    0.00632    0.00341   -0.00611
 38 Cu    0.00370    0.01020    0.04219
 39 Cu   -0.01066   -0.00063    0.04169
 40 Cu   -0.00580    0.01310   -0.02860
 41 Cu    0.00569   -0.02752    0.01603
 42 Cu    0.02003    0.02207   -0.02180
 43 Cu   -0.00019    0.00142   -0.00157
 44 Cu   -0.00117    0.00377   -0.00280
 45 Cu   -0.00028   -0.00213   -0.00803
 46 Cu   -0.00285    0.00635   -0.00647
 47 Cu    0.00308    0.00653   -0.00351
 48 H     0.01435   -0.00952   -0.00005
 49 H    -0.01591   -0.00516    0.02780
 50 H     0.01087   -0.02144    0.00697
 51 H     0.03505    0.02935    0.06447
 52 H     0.00522   -0.33594   -0.42552
 53 H    -0.00736    0.00903    0.01064
 54 H    -0.01882    0.00471    0.00719
 55 H     0.01445   -0.02326   -0.00125
 56 H     0.00173    0.07200    0.02960
 57 H    -0.00241    0.00832    0.00269
 58 H    -0.00770    0.00697   -0.00238
 59 H    -0.00793   -0.00771    0.00606
 60 H    -0.00135    0.00246    0.01713
 61 H    -0.01204   -0.01626    0.00944
 62 H    -0.00421   -0.01441    0.00507
 63 H    -0.01212   -0.03453    0.02163
 64 H     0.00307   -0.01962    0.00384
 65 O     0.01205   -0.00026   -0.00470
 66 O     0.02240    0.06790    0.06028
 67 O    -0.00524   -0.01248   -0.00020
 68 O     0.01784   -0.03789    0.02714
 69 O    -0.00004    0.00556   -0.00175
 70 O    -0.00117   -0.01474   -0.00351
 71 O    -0.00773    0.00232    0.00941
 72 O     0.01431   -0.02682   -0.00845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.178066    1.509008   14.209474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449892    3.721997   14.198626    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735094    1.503646   14.207398    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019564    3.721440   14.201954    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319321    4.487127   16.292127    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988857    2.292325   16.417746    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733440    4.478781   16.357954    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461075    2.270924   16.362728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733620    5.932751   14.220613    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019638    8.177569   14.191618    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301341    5.947814   14.201893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585863    8.180493   14.191948    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590347    6.718650   16.289958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294645    8.949016   16.295718    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021367    6.715420   16.284764    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282119    1.509548   14.222799    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584136    3.720294   14.190569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147180    4.486625   16.267808    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588504    2.253213   16.284259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164609    5.951194   14.191063    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447869    8.177276   14.185753    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730848    8.924640   16.272655    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441922    6.707428   16.282465    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165196    8.938897   16.276330    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286560    1.244601   20.076410    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168934    2.107723   19.051485    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842994    2.117741   20.852149    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936956    4.121027   19.619004    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956895    3.304841   17.551226    ( 0.0000,  0.0000,  0.0000)
  53 H      0.725090    3.567604   20.065800    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938718    4.737856   19.050247    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505760    1.286056   20.761849    ( 0.0000,  0.0000,  0.0000)
  56 H      4.263001    3.291447   19.991069    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414763    5.852528   20.835892    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678485    6.551599   20.951049    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810291    8.685931   20.054270    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000224    8.762952   19.021986    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597437    7.853767   20.432768    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968774    8.482733   18.989875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634684    5.551461   20.270040    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517922    7.118932   20.534957    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485072    2.127637   19.989517    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910670    4.044907   19.377124    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093473    8.681275   19.951560    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864994    2.178723   21.035395    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031099    6.717358   21.059256    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826214    8.695887   19.992776    ( 0.0000,  0.0000,  0.0000)
  71 O      1.218270    4.449823   19.954917    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009357    6.297738   20.819646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:24  -6.77   +inf  -266.151942    2             
iter:   2  08:58:27  -6.90  -4.42  -266.151946    2             
iter:   3  08:59:31  -7.72  -4.51  -266.151908    2             

Converged after 3 iterations.

Dipole moment: (35.750667, 24.909023, -0.928592) |e|*Ang

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

Kinetic:       -613.713136
Potential:     +460.295004
External:        +0.000000
XC:            -123.389900
Entropy (-ST):   -0.545777
Local:          +10.929011
--------------------------
Free energy:   -266.424797
Extrapolated:  -266.151908

Fermi level: -3.08480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36007    0.23502
  0   295     -3.26326    0.21407
  0   296     -3.22016    0.19868
  0   297     -3.11094    0.14124

  1   294     -3.47363    0.24498
  1   295     -3.35708    0.23459
  1   296     -3.31592    0.22745
  1   297     -3.20068    0.19028



Forces in eV/Ang:
  0 Cu   -0.00232    0.00594    0.04711
  1 Cu    0.00584   -0.00508    0.04908
  2 Cu   -0.00189   -0.00436    0.04180
  3 Cu   -0.00066   -0.00458    0.05283
  4 Cu    0.00045    0.00573    0.00656
  5 Cu   -0.00134    0.02728   -0.02936
  6 Cu   -0.00064   -0.00491   -0.01429
  7 Cu    0.01084    0.02537   -0.00947
  8 Cu    0.00628    0.00460    0.00551
  9 Cu    0.00042    0.00085   -0.00151
 10 Cu   -0.00073   -0.00010   -0.00584
 11 Cu    0.00022    0.00286   -0.00652
 12 Cu    0.00904    0.00799   -0.01359
 13 Cu    0.00070    0.00817    0.00074
 14 Cu    0.00160    0.03787   -0.00805
 15 Cu    0.01640    0.01420    0.01783
 16 Cu   -0.00111    0.00511    0.04719
 17 Cu    0.00403    0.00551    0.04302
 18 Cu   -0.00073    0.00558    0.04775
 19 Cu    0.00813   -0.00249    0.04048
 20 Cu   -0.00254    0.00089   -0.01222
 21 Cu   -0.01177    0.02896   -0.01277
 22 Cu   -0.00897    0.02428   -0.00535
 23 Cu    0.00037    0.00036    0.00199
 24 Cu    0.00074    0.00419   -0.00277
 25 Cu   -0.00068    0.00171   -0.00098
 26 Cu    0.00071    0.00109   -0.00188
 27 Cu   -0.00020    0.00838   -0.00551
 28 Cu    0.00054    0.00483   -0.00633
 29 Cu    0.00443    0.00817   -0.00604
 30 Cu    0.00562    0.00072    0.04379
 31 Cu   -0.00367   -0.00521    0.03133
 32 Cu   -0.01147    0.04201    0.07952
 33 Cu   -0.00295    0.01417   -0.02390
 34 Cu   -0.00392    0.00404    0.00459
 35 Cu   -0.00071   -0.00052   -0.00241
 36 Cu   -0.00564    0.00681   -0.01340
 37 Cu    0.00627    0.00328   -0.00812
 38 Cu    0.00357    0.01026    0.04213
 39 Cu   -0.01056   -0.00050    0.04163
 40 Cu   -0.00521    0.01293   -0.02884
 41 Cu    0.00530   -0.02776    0.01596
 42 Cu    0.02023    0.02231   -0.02173
 43 Cu    0.00004    0.00136   -0.00203
 44 Cu   -0.00094    0.00340   -0.00325
 45 Cu    0.00009   -0.00201   -0.00994
 46 Cu   -0.00304    0.00652   -0.00836
 47 Cu    0.00252    0.00641   -0.00483
 48 H     0.01504   -0.01020    0.00033
 49 H    -0.01520   -0.00507    0.03067
 50 H     0.01146   -0.02159    0.00693
 51 H     0.03502    0.02901    0.06360
 52 H     0.00522   -0.33566   -0.42599
 53 H    -0.00609    0.00872    0.01055
 54 H    -0.01872    0.00537    0.00553
 55 H     0.01458   -0.02349   -0.00121
 56 H     0.00223    0.07148    0.02941
 57 H    -0.00283    0.00925    0.00321
 58 H    -0.00799    0.00675   -0.00232
 59 H    -0.00868   -0.00795    0.00642
 60 H    -0.00147    0.00243    0.01917
 61 H    -0.01202   -0.01622    0.00934
 62 H    -0.00423   -0.01461    0.00530
 63 H    -0.01145   -0.03344    0.02220
 64 H     0.00248   -0.01863    0.00356
 65 O     0.00989    0.00165   -0.00642
 66 O     0.02154    0.06672    0.05961
 67 O    -0.00522   -0.01337    0.00009
 68 O     0.01811   -0.03789    0.02593
 69 O     0.00052    0.00445   -0.00135
 70 O     0.00106   -0.01450   -0.00477
 71 O    -0.00536   -0.00032    0.00941
 72 O     0.01489   -0.02688   -0.00894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.178053    1.509003   14.209466    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449884    3.721995   14.198578    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735088    1.503641   14.207376    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019559    3.721439   14.201895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319293    4.487110   16.292090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988856    2.292349   16.417666    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733458    4.478765   16.357826    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461054    2.270915   16.362618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733613    5.932765   14.220563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019637    8.177574   14.191612    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301333    5.947806   14.201880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585855    8.180483   14.191942    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590337    6.718637   16.289927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294637    8.949010   16.295708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021361    6.715419   16.284728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282118    1.509542   14.222790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584133    3.720284   14.190569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147170    4.486618   16.267747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588494    2.253207   16.284240    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164609    5.951186   14.191053    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447860    8.177281   14.185748    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730840    8.924640   16.272638    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441910    6.707425   16.282431    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165179    8.938888   16.276313    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286632    1.244596   20.076443    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168866    2.107749   19.051633    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843020    2.117798   20.852066    ( 0.0000,  0.0000,  0.0000)
  51 H      2.937128    4.120868   19.618881    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957012    3.304870   17.551146    ( 0.0000,  0.0000,  0.0000)
  53 H      0.725293    3.567632   20.065822    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938730    4.737895   19.050311    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505806    1.286048   20.761798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.263152    3.291432   19.991043    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414797    5.852482   20.835916    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678474    6.551556   20.951033    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810284    8.685874   20.054325    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000286    8.762994   19.022102    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597424    7.853738   20.432780    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968775    8.482681   18.989873    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634716    5.551398   20.269986    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517956    7.118864   20.534943    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485184    2.127660   19.989617    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910847    4.044788   19.376986    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093453    8.681222   19.951563    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865049    2.178682   21.035457    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031109    6.717281   21.059281    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826209    8.695830   19.992877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.218689    4.449718   19.954801    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009342    6.297663   20.819660    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:22  -6.01   +inf  -266.152083    2             
iter:   2  09:03:25  -6.81  -4.37  -266.151987    2             
iter:   3  09:04:28  -7.33  -4.54  -266.151956    2             
iter:   4  09:05:32  -6.70  -4.86  -266.151925    2             
iter:   5  09:06:35  -8.57  -5.27  -266.151925    2             

Converged after 5 iterations.

Dipole moment: (35.753251, 24.909583, -0.929038) |e|*Ang

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

Kinetic:       -613.677958
Potential:     +460.263563
External:        +0.000000
XC:            -123.394021
Entropy (-ST):   -0.545766
Local:          +10.929375
--------------------------
Free energy:   -266.424808
Extrapolated:  -266.151925

Fermi level: -3.08509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36039    0.23502
  0   295     -3.26350    0.21405
  0   296     -3.22038    0.19865
  0   297     -3.11122    0.14124

  1   294     -3.47390    0.24498
  1   295     -3.35740    0.23459
  1   296     -3.31621    0.22745
  1   297     -3.20097    0.19028



Forces in eV/Ang:
  0 Cu   -0.00229    0.00617    0.04752
  1 Cu    0.00586   -0.00506    0.04962
  2 Cu   -0.00195   -0.00424    0.04199
  3 Cu   -0.00065   -0.00446    0.05315
  4 Cu    0.00044    0.00524    0.00610
  5 Cu   -0.00134    0.02756   -0.02929
  6 Cu   -0.00060   -0.00529   -0.01482
  7 Cu    0.01105    0.02542   -0.00962
  8 Cu    0.00623    0.00429    0.00539
  9 Cu    0.00001    0.00059   -0.00145
 10 Cu   -0.00093   -0.00058   -0.00622
 11 Cu    0.00030    0.00259   -0.00686
 12 Cu    0.00973    0.00827   -0.01125
 13 Cu    0.00112    0.00718    0.00273
 14 Cu    0.00083    0.03885   -0.00629
 15 Cu    0.01584    0.01389    0.01936
 16 Cu   -0.00107    0.00490    0.04760
 17 Cu    0.00415    0.00549    0.04359
 18 Cu   -0.00086    0.00534    0.04786
 19 Cu    0.00811   -0.00248    0.04088
 20 Cu   -0.00234    0.00119   -0.01213
 21 Cu   -0.01137    0.02899   -0.01335
 22 Cu   -0.00908    0.02441   -0.00563
 23 Cu    0.00035    0.00075    0.00246
 24 Cu    0.00089    0.00440   -0.00297
 25 Cu   -0.00040    0.00214   -0.00123
 26 Cu    0.00074    0.00129   -0.00227
 27 Cu    0.00013    0.00796   -0.00401
 28 Cu    0.00019    0.00510   -0.00467
 29 Cu    0.00377    0.00815   -0.00386
 30 Cu    0.00565    0.00091    0.04451
 31 Cu   -0.00370   -0.00517    0.03169
 32 Cu   -0.01170    0.04191    0.07964
 33 Cu   -0.00298    0.01388   -0.02415
 34 Cu   -0.00366    0.00362    0.00420
 35 Cu   -0.00043   -0.00069   -0.00257
 36 Cu   -0.00572    0.00689   -0.01097
 37 Cu    0.00637    0.00337   -0.00551
 38 Cu    0.00366    0.01012    0.04213
 39 Cu   -0.01066   -0.00060    0.04162
 40 Cu   -0.00577    0.01318   -0.02880
 41 Cu    0.00563   -0.02732    0.01575
 42 Cu    0.01994    0.02211   -0.02225
 43 Cu   -0.00025    0.00159   -0.00187
 44 Cu   -0.00114    0.00377   -0.00305
 45 Cu   -0.00019   -0.00211   -0.00761
 46 Cu   -0.00273    0.00635   -0.00614
 47 Cu    0.00310    0.00656   -0.00315
 48 H     0.01493   -0.01031    0.00011
 49 H    -0.01468   -0.00495    0.03119
 50 H     0.01170   -0.02192    0.00737
 51 H     0.03488    0.02951    0.06352
 52 H     0.00532   -0.33571   -0.42540
 53 H    -0.00573    0.00896    0.01068
 54 H    -0.01849    0.00545    0.00539
 55 H     0.01473   -0.02324   -0.00084
 56 H     0.00262    0.07091    0.02979
 57 H    -0.00278    0.00907    0.00328
 58 H    -0.00811    0.00614   -0.00230
 59 H    -0.00857   -0.00784    0.00612
 60 H    -0.00174    0.00230    0.01942
 61 H    -0.01192   -0.01631    0.00923
 62 H    -0.00423   -0.01457    0.00547
 63 H    -0.01124   -0.03318    0.02261
 64 H     0.00195   -0.01828    0.00337
 65 O     0.00781    0.00235   -0.01117
 66 O     0.02285    0.06814    0.06052
 67 O    -0.00508   -0.01271   -0.00064
 68 O     0.01720   -0.03745    0.02565
 69 O     0.00193    0.00343   -0.00244
 70 O     0.00197   -0.01395   -0.00844
 71 O    -0.00802    0.00048    0.01297
 72 O     0.01494   -0.03162   -0.00973

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.178036    1.508996   14.209456    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449874    3.721992   14.198519    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735082    1.503633   14.207347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019554    3.721436   14.201823    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319260    4.487091   16.292046    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988855    2.292376   16.417571    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733479    4.478746   16.357672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461028    2.270905   16.362484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733604    5.932782   14.220503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019636    8.177580   14.191604    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301324    5.947795   14.201864    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585845    8.180472   14.191934    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590325    6.718621   16.289891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294628    8.949001   16.295696    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021353    6.715418   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     6.282116    1.509535   14.222778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584128    3.720272   14.190567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147158    4.486610   16.267676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588481    2.253199   16.284221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164609    5.951176   14.191041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447850    8.177288   14.185743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730830    8.924639   16.272620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441896    6.707421   16.282390    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165159    8.938878   16.276295    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286725    1.244581   20.076485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168792    2.107781   19.051840    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843055    2.117866   20.851965    ( 0.0000,  0.0000,  0.0000)
  51 H      2.937339    4.120673   19.618727    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957157    3.304906   17.551049    ( 0.0000,  0.0000,  0.0000)
  53 H      0.725550    3.567669   20.065850    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938744    4.737948   19.050379    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505863    1.286038   20.761735    ( 0.0000,  0.0000,  0.0000)
  56 H      4.263341    3.291410   19.991013    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414835    5.852431   20.835950    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678457    6.551502   20.951014    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810267    8.685802   20.054393    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000357    8.763043   19.022265    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597408    7.853702   20.432794    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968777    8.482618   18.989875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634762    5.551331   20.269929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517990    7.118792   20.534923    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485298    2.127701   19.989702    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911068    4.044644   19.376817    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093427    8.681155   19.951562    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865113    2.178634   21.035529    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031111    6.717175   21.059309    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826221    8.695765   19.992968    ( 0.0000,  0.0000,  0.0000)
  71 O      1.219200    4.449580   19.954680    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009326    6.297539   20.819669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:08:27  -6.89   +inf  -266.151948    2             
iter:   2  09:09:30  -7.67  -4.67  -266.151948    2             
iter:   3  09:10:34  -8.20  -4.82  -266.151940    2             

Converged after 3 iterations.

Dipole moment: (35.755137, 24.909672, -0.927987) |e|*Ang

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

Kinetic:       -613.721429
Potential:     +460.303674
External:        +0.000000
XC:            -123.392071
Entropy (-ST):   -0.545776
Local:          +10.930774
--------------------------
Free energy:   -266.424828
Extrapolated:  -266.151940

Fermi level: -3.08450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35977    0.23502
  0   295     -3.26293    0.21406
  0   296     -3.21983    0.19867
  0   297     -3.11063    0.14124

  1   294     -3.47331    0.24498
  1   295     -3.35678    0.23459
  1   296     -3.31561    0.22745
  1   297     -3.20035    0.19027



Forces in eV/Ang:
  0 Cu   -0.00229    0.00584    0.04650
  1 Cu    0.00583   -0.00503    0.04881
  2 Cu   -0.00195   -0.00458    0.04093
  3 Cu   -0.00059   -0.00446    0.05235
  4 Cu    0.00041    0.00586    0.00646
  5 Cu   -0.00120    0.02756   -0.02941
  6 Cu   -0.00090   -0.00488   -0.01473
  7 Cu    0.01087    0.02539   -0.00977
  8 Cu    0.00665    0.00478    0.00566
  9 Cu    0.00057    0.00087   -0.00152
 10 Cu   -0.00098    0.00023   -0.00610
 11 Cu   -0.00010    0.00300   -0.00630
 12 Cu    0.00906    0.00799   -0.01454
 13 Cu    0.00073    0.00832    0.00016
 14 Cu    0.00178    0.03765   -0.00883
 15 Cu    0.01662    0.01424    0.01645
 16 Cu   -0.00118    0.00520    0.04680
 17 Cu    0.00415    0.00553    0.04260
 18 Cu   -0.00084    0.00565    0.04727
 19 Cu    0.00803   -0.00249    0.04004
 20 Cu   -0.00260    0.00073   -0.01227
 21 Cu   -0.01182    0.02901   -0.01310
 22 Cu   -0.00904    0.02450   -0.00545
 23 Cu    0.00051   -0.00003    0.00235
 24 Cu    0.00076    0.00391   -0.00299
 25 Cu   -0.00078    0.00173   -0.00119
 26 Cu    0.00083    0.00099   -0.00214
 27 Cu   -0.00010    0.00826   -0.00708
 28 Cu    0.00047    0.00506   -0.00757
 29 Cu    0.00413    0.00786   -0.00711
 30 Cu    0.00564    0.00060    0.04344
 31 Cu   -0.00373   -0.00520    0.03069
 32 Cu   -0.01167    0.04180    0.07943
 33 Cu   -0.00265    0.01429   -0.02397
 34 Cu   -0.00392    0.00420    0.00461
 35 Cu   -0.00056   -0.00038   -0.00249
 36 Cu   -0.00589    0.00679   -0.01465
 37 Cu    0.00602    0.00332   -0.00910
 38 Cu    0.00375    0.01043    0.04132
 39 Cu   -0.01058   -0.00061    0.04082
 40 Cu   -0.00551    0.01272   -0.02894
 41 Cu    0.00561   -0.02787    0.01574
 42 Cu    0.02034    0.02214   -0.02192
 43 Cu    0.00004    0.00137   -0.00227
 44 Cu   -0.00104    0.00340   -0.00320
 45 Cu   -0.00007   -0.00210   -0.01107
 46 Cu   -0.00274    0.00649   -0.00968
 47 Cu    0.00286    0.00650   -0.00631
 48 H     0.01459   -0.00944   -0.00010
 49 H    -0.01564   -0.00480    0.02958
 50 H     0.01233   -0.02211    0.00719
 51 H     0.03497    0.02910    0.06234
 52 H     0.00566   -0.33544   -0.42600
 53 H    -0.00450    0.00770    0.01070
 54 H    -0.01760    0.00547    0.00561
 55 H     0.01499   -0.02350   -0.00090
 56 H     0.00333    0.07028    0.02944
 57 H    -0.00259    0.00886    0.00368
 58 H    -0.00770    0.00560   -0.00221
 59 H    -0.00778   -0.00812    0.00602
 60 H    -0.00101    0.00257    0.01754
 61 H    -0.01184   -0.01643    0.00902
 62 H    -0.00433   -0.01496    0.00512
 63 H    -0.01129   -0.03405    0.02175
 64 H     0.00237   -0.01924    0.00347
 65 O     0.00532    0.00430   -0.01257
 66 O     0.02170    0.06700    0.06008
 67 O    -0.00491   -0.01354   -0.00005
 68 O     0.01752   -0.03758    0.02389
 69 O     0.00236    0.00222   -0.00188
 70 O     0.00438   -0.01392   -0.00912
 71 O    -0.00461   -0.00279    0.01252
 72 O     0.01570   -0.03087   -0.01036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.178016    1.508990   14.209442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449862    3.721988   14.198447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735074    1.503626   14.207312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019547    3.721434   14.201736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319219    4.487067   16.291985    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988853    2.292411   16.417450    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733504    4.478720   16.357481    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460997    2.270893   16.362316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733593    5.932801   14.220430    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019633    8.177587   14.191594    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301312    5.947782   14.201844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585834    8.180458   14.191923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590310    6.718602   16.289840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294616    8.948992   16.295674    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021344    6.715415   16.284628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282113    1.509527   14.222763    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584121    3.720258   14.190564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147144    4.486599   16.267581    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588465    2.253190   16.284190    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164608    5.951164   14.191025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447837    8.177296   14.185735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730818    8.924639   16.272590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441880    6.707417   16.282334    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165133    8.938864   16.276265    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286843    1.244556   20.076536    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168709    2.107822   19.052115    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843103    2.117945   20.851843    ( 0.0000,  0.0000,  0.0000)
  51 H      2.937597    4.120435   19.618535    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957337    3.304951   17.550927    ( 0.0000,  0.0000,  0.0000)
  53 H      0.725873    3.567714   20.065883    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938764    4.738017   19.050450    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505935    1.286025   20.761659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.263577    3.291378   19.990977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414880    5.852373   20.835994    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678435    6.551430   20.950991    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810242    8.685714   20.054476    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000442    8.763103   19.022481    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597389    7.853658   20.432809    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968780    8.482539   18.989881    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634824    5.551258   20.269864    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518025    7.118712   20.534894    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485409    2.127770   19.989762    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911338    4.044468   19.376613    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093396    8.681068   19.951557    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865191    2.178576   21.035607    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031101    6.717031   21.059340    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826260    8.695691   19.993045    ( 0.0000,  0.0000,  0.0000)
  71 O      1.219835    4.449392   19.954549    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009311    6.297357   20.819672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:30  -5.99   +inf  -266.152690    2             
iter:   2  09:15:33  -5.66  -3.82  -266.152403    2             
iter:   3  09:16:36  -6.54  -3.91  -266.151984    2             
iter:   4  09:17:39  -7.61  -4.77  -266.151969    2             

Converged after 4 iterations.

Dipole moment: (35.756873, 24.909697, -0.929122) |e|*Ang

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

Kinetic:       -613.637657
Potential:     +460.229756
External:        +0.000000
XC:            -123.402575
Entropy (-ST):   -0.545759
Local:          +10.931388
--------------------------
Free energy:   -266.424849
Extrapolated:  -266.151969

Fermi level: -3.08495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36034    0.23503
  0   295     -3.26334    0.21404
  0   296     -3.22018    0.19862
  0   297     -3.11105    0.14122

  1   294     -3.47374    0.24498
  1   295     -3.35732    0.23460
  1   296     -3.31608    0.22745
  1   297     -3.20084    0.19028



Forces in eV/Ang:
  0 Cu   -0.00231    0.00575    0.04774
  1 Cu    0.00580   -0.00495    0.04983
  2 Cu   -0.00190   -0.00474    0.04220
  3 Cu   -0.00058   -0.00436    0.05332
  4 Cu    0.00047    0.00555    0.00585
  5 Cu   -0.00130    0.02709   -0.02932
  6 Cu   -0.00058   -0.00496   -0.01491
  7 Cu    0.01103    0.02495   -0.00956
  8 Cu    0.00628    0.00408    0.00582
  9 Cu    0.00012    0.00124   -0.00045
 10 Cu   -0.00081   -0.00078   -0.00554
 11 Cu    0.00033    0.00314   -0.00587
 12 Cu    0.01018    0.00905   -0.00943
 13 Cu    0.00124    0.00651    0.00439
 14 Cu    0.00026    0.03985   -0.00434
 15 Cu    0.01569    0.01385    0.02138
 16 Cu   -0.00112    0.00538    0.04786
 17 Cu    0.00416    0.00536    0.04387
 18 Cu   -0.00086    0.00581    0.04804
 19 Cu    0.00804   -0.00259    0.04121
 20 Cu   -0.00241    0.00080   -0.01201
 21 Cu   -0.01135    0.02950   -0.01354
 22 Cu   -0.00912    0.02480   -0.00561
 23 Cu    0.00042    0.00091    0.00341
 24 Cu    0.00078    0.00371   -0.00242
 25 Cu   -0.00034    0.00239   -0.00075
 26 Cu    0.00072    0.00079   -0.00179
 27 Cu    0.00016    0.00768   -0.00222
 28 Cu    0.00007    0.00466   -0.00311
 29 Cu    0.00363    0.00801   -0.00210
 30 Cu    0.00560    0.00043    0.04479
 31 Cu   -0.00371   -0.00505    0.03189
 32 Cu   -0.01175    0.04144    0.07960
 33 Cu   -0.00305    0.01424   -0.02433
 34 Cu   -0.00372    0.00339    0.00464
 35 Cu   -0.00048   -0.00002   -0.00222
 36 Cu   -0.00554    0.00741   -0.00854
 37 Cu    0.00649    0.00362   -0.00346
 38 Cu    0.00372    0.01059    0.04231
 39 Cu   -0.01060   -0.00070    0.04188
 40 Cu   -0.00574    0.01277   -0.02871
 41 Cu    0.00564   -0.02757    0.01564
 42 Cu    0.01993    0.02262   -0.02244
 43 Cu   -0.00032    0.00187   -0.00141
 44 Cu   -0.00094    0.00306   -0.00250
 45 Cu   -0.00012   -0.00255   -0.00591
 46 Cu   -0.00250    0.00604   -0.00431
 47 Cu    0.00332    0.00613   -0.00139
 48 H     0.01305   -0.00706   -0.00058
 49 H    -0.01719   -0.00482    0.02405
 50 H     0.01228   -0.02246    0.00777
 51 H     0.03483    0.02952    0.06198
 52 H     0.00558   -0.33524   -0.42507
 53 H    -0.00419    0.00695    0.01093
 54 H    -0.01613    0.00465    0.00850
 55 H     0.01525   -0.02314   -0.00040
 56 H     0.00380    0.06966    0.02968
 57 H    -0.00158    0.00673    0.00336
 58 H    -0.00701    0.00474   -0.00210
 59 H    -0.00538   -0.00807    0.00560
 60 H    -0.00037    0.00279    0.01261
 61 H    -0.01171   -0.01674    0.00898
 62 H    -0.00445   -0.01519    0.00448
 63 H    -0.01227   -0.03634    0.02023
 64 H     0.00337   -0.02152    0.00419
 65 O     0.00756    0.00200   -0.00916
 66 O     0.02313    0.06744    0.05870
 67 O    -0.00448   -0.01246    0.00034
 68 O     0.01657   -0.03687    0.02348
 69 O     0.00162    0.00308   -0.00263
 70 O     0.00132   -0.01417   -0.00575
 71 O    -0.00720    0.00055    0.01253
 72 O     0.01571   -0.02886   -0.00977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177992    1.508980   14.209426    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449849    3.721986   14.198363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735064    1.503615   14.207271    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019539    3.721432   14.201632    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319173    4.487041   16.291921    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988850    2.292450   16.417313    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733532    4.478694   16.357258    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460959    2.270879   16.362120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733580    5.932825   14.220344    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019630    8.177593   14.191582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301297    5.947768   14.201821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585820    8.180439   14.191911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590292    6.718577   16.289787    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294600    8.948979   16.295657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021331    6.715411   16.284567    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282109    1.509517   14.222746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584113    3.720242   14.190560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147127    4.486589   16.267478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588446    2.253180   16.284164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164607    5.951151   14.191006    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447822    8.177304   14.185726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730804    8.924637   16.272564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441861    6.707410   16.282275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165104    8.938847   16.276238    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286986    1.244528   20.076599    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168610    2.107874   19.052454    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843167    2.118037   20.851694    ( 0.0000,  0.0000,  0.0000)
  51 H      2.937916    4.120144   19.618293    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957561    3.305006   17.550778    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726281    3.567766   20.065926    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938795    4.738103   19.050536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506027    1.286009   20.761567    ( 0.0000,  0.0000,  0.0000)
  56 H      4.263874    3.291330   19.990935    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414935    5.852301   20.836051    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678407    6.551335   20.950963    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810214    8.685604   20.054578    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000546    8.763175   19.022745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597368    7.853601   20.432827    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968782    8.482439   18.989888    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634903    5.551168   20.269786    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518066    7.118613   20.534859    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485523    2.127866   19.989804    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911676    4.044254   19.376358    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093359    8.680962   19.951550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865282    2.178509   21.035690    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031079    6.716842   21.059374    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826321    8.695603   19.993116    ( 0.0000,  0.0000,  0.0000)
  71 O      1.220615    4.449154   19.954408    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009295    6.297110   20.819668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:23  -5.81   +inf  -266.152868    3             
iter:   2  09:21:26  -5.53  -3.75  -266.152665    2             
iter:   3  09:22:30  -6.40  -3.84  -266.151995    2             
iter:   4  09:23:33  -7.37  -4.65  -266.151983    2             
iter:   5  09:24:36  -7.90  -4.94  -266.151995    2             

Converged after 5 iterations.

Dipole moment: (35.758072, 24.910388, -0.928957) |e|*Ang

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

Kinetic:       -613.681287
Potential:     +460.271859
External:        +0.000000
XC:            -123.401129
Entropy (-ST):   -0.545746
Local:          +10.931435
--------------------------
Free energy:   -266.424868
Extrapolated:  -266.151995

Fermi level: -3.08461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35999    0.23503
  0   295     -3.26299    0.21404
  0   296     -3.21984    0.19862
  0   297     -3.11071    0.14122

  1   294     -3.47337    0.24498
  1   295     -3.35698    0.23460
  1   296     -3.31573    0.22745
  1   297     -3.20052    0.19029



Forces in eV/Ang:
  0 Cu   -0.00230    0.00591    0.04819
  1 Cu    0.00583   -0.00507    0.05030
  2 Cu   -0.00192   -0.00456    0.04260
  3 Cu   -0.00058   -0.00449    0.05383
  4 Cu    0.00039    0.00547    0.00653
  5 Cu   -0.00131    0.02730   -0.02860
  6 Cu   -0.00063   -0.00511   -0.01420
  7 Cu    0.01097    0.02517   -0.00892
  8 Cu    0.00631    0.00420    0.00615
  9 Cu    0.00034    0.00093   -0.00011
 10 Cu   -0.00087   -0.00040   -0.00511
 11 Cu    0.00018    0.00289   -0.00516
 12 Cu    0.00996    0.00878   -0.01033
 13 Cu    0.00127    0.00645    0.00349
 14 Cu    0.00039    0.03944   -0.00481
 15 Cu    0.01585    0.01378    0.02060
 16 Cu   -0.00115    0.00522    0.04836
 17 Cu    0.00415    0.00553    0.04428
 18 Cu   -0.00084    0.00566    0.04869
 19 Cu    0.00805   -0.00247    0.04172
 20 Cu   -0.00246    0.00092   -0.01147
 21 Cu   -0.01152    0.02929   -0.01294
 22 Cu   -0.00907    0.02458   -0.00488
 23 Cu    0.00048    0.00058    0.00370
 24 Cu    0.00071    0.00387   -0.00202
 25 Cu   -0.00045    0.00220   -0.00036
 26 Cu    0.00082    0.00113   -0.00124
 27 Cu    0.00001    0.00806   -0.00289
 28 Cu    0.00032    0.00483   -0.00389
 29 Cu    0.00382    0.00799   -0.00288
 30 Cu    0.00562    0.00064    0.04514
 31 Cu   -0.00374   -0.00520    0.03234
 32 Cu   -0.01170    0.04158    0.08016
 33 Cu   -0.00294    0.01408   -0.02355
 34 Cu   -0.00368    0.00362    0.00518
 35 Cu   -0.00055   -0.00034   -0.00192
 36 Cu   -0.00549    0.00707   -0.00928
 37 Cu    0.00635    0.00337   -0.00459
 38 Cu    0.00373    0.01044    0.04286
 39 Cu   -0.01061   -0.00058    0.04242
 40 Cu   -0.00565    0.01289   -0.02805
 41 Cu    0.00559   -0.02746    0.01621
 42 Cu    0.02004    0.02239   -0.02176
 43 Cu   -0.00027    0.00182   -0.00125
 44 Cu   -0.00097    0.00330   -0.00215
 45 Cu   -0.00012   -0.00220   -0.00692
 46 Cu   -0.00253    0.00624   -0.00520
 47 Cu    0.00310    0.00628   -0.00222
 48 H     0.01069   -0.00352   -0.00132
 49 H    -0.01969   -0.00507    0.01535
 50 H     0.01259   -0.02299    0.00826
 51 H     0.03498    0.02992    0.06109
 52 H     0.00564   -0.33502   -0.42469
 53 H    -0.00438    0.00486    0.01107
 54 H    -0.01411    0.00351    0.01186
 55 H     0.01533   -0.02345   -0.00014
 56 H     0.00406    0.06925    0.02922
 57 H    -0.00036    0.00414    0.00295
 58 H    -0.00567    0.00399   -0.00191
 59 H    -0.00210   -0.00801    0.00502
 60 H     0.00063    0.00315    0.00518
 61 H    -0.01161   -0.01708    0.00887
 62 H    -0.00466   -0.01543    0.00357
 63 H    -0.01380   -0.03961    0.01764
 64 H     0.00519   -0.02487    0.00529
 65 O     0.01208   -0.00163   -0.00017
 66 O     0.02372    0.06754    0.05874
 67 O    -0.00387   -0.01148    0.00145
 68 O     0.01670   -0.03724    0.02275
 69 O    -0.00083    0.00577   -0.00261
 70 O    -0.00322   -0.01452    0.00191
 71 O    -0.00844    0.00399    0.00869
 72 O     0.01563   -0.02168   -0.00835

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177962    1.508968   14.209409    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449833    3.721983   14.198265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735053    1.503603   14.207224    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019528    3.721430   14.201511    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319118    4.487012   16.291850    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988847    2.292492   16.417151    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733561    4.478665   16.356995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460911    2.270860   16.361888    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733565    5.932855   14.220245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019625    8.177600   14.191571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301280    5.947751   14.201795    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585802    8.180417   14.191900    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590269    6.718546   16.289730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294581    8.948963   16.295642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021314    6.715407   16.284498    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282104    1.509504   14.222727    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584103    3.720223   14.190557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147107    4.486576   16.267362    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588422    2.253167   16.284140    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164605    5.951135   14.190986    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447805    8.177313   14.185719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730785    8.924635   16.272539    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441839    6.707400   16.282209    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165068    8.938825   16.276211    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287151    1.244510   20.076671    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168479    2.107938   19.052837    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843253    2.118142   20.851516    ( 0.0000,  0.0000,  0.0000)
  51 H      2.938310    4.119789   19.617988    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957840    3.305074   17.550595    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726792    3.567818   20.065981    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938850    4.738207   19.050654    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506144    1.285986   20.761455    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264247    3.291262   19.990883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415010    5.852198   20.836121    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678379    6.551207   20.950929    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810197    8.685467   20.054699    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000678    8.763265   19.023035    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597342    7.853527   20.432847    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968784    8.482314   18.989894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.634996    5.551042   20.269679    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518123    7.118476   20.534819    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485662    2.127979   19.989863    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912101    4.043992   19.376042    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093318    8.680833   19.951544    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865391    2.178426   21.035778    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031052    6.716607   21.059411    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826391    8.695497   19.993215    ( 0.0000,  0.0000,  0.0000)
  71 O      1.221569    4.448867   19.954237    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009281    6.296814   20.819664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:26  -5.54   +inf  -266.153856    3             
iter:   2  09:27:29  -5.19  -3.58  -266.153443    2             
iter:   3  09:28:33  -6.09  -3.67  -266.152000    2             
iter:   4  09:29:36  -7.38  -4.70  -266.151997    2             
iter:   5  09:30:39  -8.06  -4.93  -266.152008    2             

Converged after 5 iterations.

Dipole moment: (35.759681, 24.910895, -0.928582) |e|*Ang

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

Kinetic:       -613.673304
Potential:     +460.267316
External:        +0.000000
XC:            -123.405000
Entropy (-ST):   -0.545746
Local:          +10.931854
--------------------------
Free energy:   -266.424881
Extrapolated:  -266.152008

Fermi level: -3.08431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35974    0.23504
  0   295     -3.26267    0.21403
  0   296     -3.21951    0.19861
  0   297     -3.11041    0.14122

  1   294     -3.47304    0.24498
  1   295     -3.35670    0.23461
  1   296     -3.31542    0.22745
  1   297     -3.20021    0.19029



Forces in eV/Ang:
  0 Cu   -0.00231    0.00594    0.04820
  1 Cu    0.00582   -0.00507    0.05028
  2 Cu   -0.00191   -0.00450    0.04264
  3 Cu   -0.00058   -0.00450    0.05380
  4 Cu    0.00040    0.00529    0.00593
  5 Cu   -0.00137    0.02724   -0.02889
  6 Cu   -0.00049   -0.00524   -0.01460
  7 Cu    0.01104    0.02511   -0.00919
  8 Cu    0.00630    0.00408    0.00603
  9 Cu    0.00022    0.00091    0.00022
 10 Cu   -0.00083   -0.00058   -0.00506
 11 Cu    0.00032    0.00283   -0.00492
 12 Cu    0.01039    0.00895   -0.00959
 13 Cu    0.00125    0.00594    0.00420
 14 Cu   -0.00003    0.03966   -0.00386
 15 Cu    0.01579    0.01362    0.02151
 16 Cu   -0.00112    0.00516    0.04830
 17 Cu    0.00416    0.00551    0.04427
 18 Cu   -0.00085    0.00562    0.04853
 19 Cu    0.00806   -0.00246    0.04164
 20 Cu   -0.00244    0.00100   -0.01162
 21 Cu   -0.01138    0.02939   -0.01346
 22 Cu   -0.00910    0.02456   -0.00516
 23 Cu    0.00048    0.00069    0.00406
 24 Cu    0.00072    0.00391   -0.00208
 25 Cu   -0.00029    0.00240   -0.00043
 26 Cu    0.00083    0.00122   -0.00137
 27 Cu    0.00010    0.00802   -0.00228
 28 Cu    0.00025    0.00487   -0.00346
 29 Cu    0.00371    0.00813   -0.00222
 30 Cu    0.00562    0.00069    0.04519
 31 Cu   -0.00373   -0.00519    0.03237
 32 Cu   -0.01174    0.04152    0.07994
 33 Cu   -0.00311    0.01397   -0.02398
 34 Cu   -0.00362    0.00346    0.00504
 35 Cu   -0.00053   -0.00032   -0.00208
 36 Cu   -0.00544    0.00708   -0.00827
 37 Cu    0.00654    0.00338   -0.00392
 38 Cu    0.00371    0.01041    0.04278
 39 Cu   -0.01062   -0.00058    0.04234
 40 Cu   -0.00572    0.01299   -0.02824
 41 Cu    0.00560   -0.02722    0.01589
 42 Cu    0.01990    0.02247   -0.02229
 43 Cu   -0.00039    0.00200   -0.00131
 44 Cu   -0.00094    0.00331   -0.00219
 45 Cu   -0.00012   -0.00223   -0.00639
 46 Cu   -0.00242    0.00624   -0.00450
 47 Cu    0.00329    0.00633   -0.00168
 48 H     0.00847    0.00013   -0.00201
 49 H    -0.02254   -0.00522    0.00665
 50 H     0.01231   -0.02336    0.00869
 51 H     0.03522    0.02996    0.05981
 52 H     0.00583   -0.33473   -0.42440
 53 H    -0.00354    0.00284    0.01123
 54 H    -0.01164    0.00239    0.01576
 55 H     0.01557   -0.02366    0.00009
 56 H     0.00476    0.06864    0.02873
 57 H     0.00103    0.00128    0.00275
 58 H    -0.00426    0.00287   -0.00169
 59 H     0.00112   -0.00815    0.00458
 60 H     0.00176    0.00362   -0.00176
 61 H    -0.01135   -0.01742    0.00871
 62 H    -0.00482   -0.01585    0.00279
 63 H    -0.01515   -0.04309    0.01491
 64 H     0.00709   -0.02853    0.00641
 65 O     0.01571   -0.00466    0.00822
 66 O     0.02398    0.06721    0.05840
 67 O    -0.00338   -0.01128    0.00279
 68 O     0.01699   -0.03662    0.02106
 69 O    -0.00314    0.00729   -0.00214
 70 O    -0.00691   -0.01503    0.00894
 71 O    -0.00733    0.00606    0.00545
 72 O     0.01591   -0.01439   -0.00734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177926    1.508951   14.209389    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449814    3.721980   14.198152    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735039    1.503586   14.207170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019516    3.721427   14.201369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319055    4.486980   16.291775    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988843    2.292536   16.416964    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733591    4.478635   16.356690    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460852    2.270836   16.361618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733546    5.932891   14.220131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019618    8.177609   14.191560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301260    5.947732   14.201765    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585781    8.180391   14.191888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590242    6.718508   16.289671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294557    8.948943   16.295630    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021293    6.715401   16.284425    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282098    1.509486   14.222707    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584089    3.720201   14.190554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147085    4.486561   16.267236    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588394    2.253153   16.284123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164602    5.951119   14.190962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447784    8.177323   14.185714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730762    8.924634   16.272516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441814    6.707387   16.282140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165025    8.938798   16.276188    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287330    1.244523   20.076752    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168299    2.108016   19.053223    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843365    2.118258   20.851302    ( 0.0000,  0.0000,  0.0000)
  51 H      2.938797    4.119359   19.617602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958187    3.305156   17.550372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.727430    3.567860   20.066052    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938948    4.738325   19.050830    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506293    1.285956   20.761320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264715    3.291166   19.990819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415115    5.852043   20.836208    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678358    6.551034   20.950891    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810210    8.685298   20.054842    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000849    8.763379   19.023320    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597312    7.853431   20.432869    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968783    8.482154   18.989894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.635098    5.550856   20.269524    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518208    7.118275   20.534781    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485849    2.128098   19.989983    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912631    4.043674   19.375653    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093274    8.680680   19.951548    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865523    2.178327   21.035860    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031032    6.716327   21.059454    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826450    8.695368   19.993381    ( 0.0000,  0.0000,  0.0000)
  71 O      1.222737    4.448533   19.954014    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009267    6.296499   20.819664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:29  -5.46   +inf  -266.154130    3             
iter:   2  09:33:32  -5.14  -3.56  -266.153623    2             
iter:   3  09:34:36  -6.02  -3.65  -266.152021    2             
iter:   4  09:35:39  -7.21  -4.62  -266.152009    2             
iter:   5  09:36:42  -7.85  -4.88  -266.152022    2             

Converged after 5 iterations.

Dipole moment: (35.762664, 24.911501, -0.928262) |e|*Ang

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

Kinetic:       -613.667059
Potential:     +460.263815
External:        +0.000000
XC:            -123.407426
Entropy (-ST):   -0.545741
Local:          +10.931518
--------------------------
Free energy:   -266.424892
Extrapolated:  -266.152022

Fermi level: -3.08393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35939    0.23504
  0   295     -3.26227    0.21403
  0   296     -3.21911    0.19861
  0   297     -3.11003    0.14122

  1   294     -3.47263    0.24498
  1   295     -3.35634    0.23461
  1   296     -3.31503    0.22745
  1   297     -3.19983    0.19029



Forces in eV/Ang:
  0 Cu   -0.00230    0.00604    0.04851
  1 Cu    0.00585   -0.00509    0.05054
  2 Cu   -0.00194   -0.00441    0.04293
  3 Cu   -0.00060   -0.00452    0.05407
  4 Cu    0.00035    0.00517    0.00572
  5 Cu   -0.00143    0.02729   -0.02884
  6 Cu   -0.00038   -0.00536   -0.01466
  7 Cu    0.01107    0.02516   -0.00916
  8 Cu    0.00628    0.00403    0.00598
  9 Cu    0.00020    0.00083    0.00046
 10 Cu   -0.00082   -0.00057   -0.00495
 11 Cu    0.00041    0.00273   -0.00456
 12 Cu    0.01065    0.00900   -0.00932
 13 Cu    0.00126    0.00550    0.00448
 14 Cu   -0.00028    0.03969   -0.00328
 15 Cu    0.01583    0.01347    0.02209
 16 Cu   -0.00111    0.00508    0.04858
 17 Cu    0.00415    0.00552    0.04455
 18 Cu   -0.00084    0.00554    0.04880
 19 Cu    0.00808   -0.00245    0.04194
 20 Cu   -0.00243    0.00106   -0.01157
 21 Cu   -0.01135    0.02940   -0.01365
 22 Cu   -0.00908    0.02446   -0.00509
 23 Cu    0.00052    0.00066    0.00439
 24 Cu    0.00070    0.00393   -0.00198
 25 Cu   -0.00020    0.00247   -0.00034
 26 Cu    0.00090    0.00138   -0.00126
 27 Cu    0.00010    0.00820   -0.00190
 28 Cu    0.00035    0.00494   -0.00328
 29 Cu    0.00373    0.00825   -0.00192
 30 Cu    0.00564    0.00078    0.04547
 31 Cu   -0.00374   -0.00521    0.03267
 32 Cu   -0.01174    0.04153    0.08001
 33 Cu   -0.00320    0.01387   -0.02401
 34 Cu   -0.00352    0.00346    0.00509
 35 Cu   -0.00055   -0.00039   -0.00217
 36 Cu   -0.00541    0.00699   -0.00761
 37 Cu    0.00661    0.00325   -0.00379
 38 Cu    0.00369    0.01033    0.04306
 39 Cu   -0.01063   -0.00056    0.04266
 40 Cu   -0.00573    0.01305   -0.02814
 41 Cu    0.00557   -0.02706    0.01586
 42 Cu    0.01983    0.02246   -0.02244
 43 Cu   -0.00047    0.00213   -0.00135
 44 Cu   -0.00095    0.00335   -0.00215
 45 Cu   -0.00012   -0.00218   -0.00621
 46 Cu   -0.00236    0.00636   -0.00417
 47 Cu    0.00330    0.00639   -0.00137
 48 H     0.00690    0.00270   -0.00230
 49 H    -0.02408   -0.00549    0.00104
 50 H     0.01198   -0.02390    0.00940
 51 H     0.03575    0.03011    0.05828
 52 H     0.00604   -0.33445   -0.42398
 53 H    -0.00231    0.00117    0.01124
 54 H    -0.00930    0.00175    0.01834
 55 H     0.01564   -0.02425    0.00037
 56 H     0.00541    0.06812    0.02797
 57 H     0.00204   -0.00090    0.00271
 58 H    -0.00321    0.00169   -0.00147
 59 H     0.00305   -0.00829    0.00444
 60 H     0.00203    0.00380   -0.00542
 61 H    -0.01103   -0.01764    0.00854
 62 H    -0.00490   -0.01613    0.00271
 63 H    -0.01584   -0.04496    0.01319
 64 H     0.00817   -0.03069    0.00725
 65 O     0.02025   -0.00831    0.01740
 66 O     0.02442    0.06714    0.05882
 67 O    -0.00302   -0.01120    0.00371
 68 O     0.01785   -0.03610    0.01963
 69 O    -0.00584    0.00927   -0.00192
 70 O    -0.01106   -0.01524    0.01570
 71 O    -0.00763    0.00915    0.00168
 72 O     0.01598   -0.00667   -0.00630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177882    1.508930   14.209366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449792    3.721977   14.198025    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735023    1.503566   14.207110    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019500    3.721423   14.201208    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318984    4.486945   16.291696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988839    2.292581   16.416755    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733619    4.478604   16.356345    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460779    2.270806   16.361310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733524    5.932934   14.220005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019609    8.177618   14.191550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301237    5.947711   14.201733    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585756    8.180361   14.191876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590209    6.718464   16.289611    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294527    8.948920   16.295626    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021265    6.715396   16.284349    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282091    1.509464   14.222685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584072    3.720174   14.190551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147059    4.486543   16.267102    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588361    2.253135   16.284114    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164597    5.951103   14.190936    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447759    8.177335   14.185710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730735    8.924632   16.272499    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441785    6.707371   16.282068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164974    8.938765   16.276170    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287514    1.244586   20.076840    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168055    2.108108   19.053581    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843503    2.118381   20.851054    ( 0.0000,  0.0000,  0.0000)
  51 H      2.939390    4.118848   19.617120    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958612    3.305254   17.550103    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728214    3.567882   20.066141    ( 0.0000,  0.0000,  0.0000)
  54 H      0.939107    4.738454   19.051086    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506478    1.285911   20.761160    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265292    3.291036   19.990737    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415260    5.851818   20.836310    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678351    6.550805   20.950848    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810267    8.685092   20.055007    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001064    8.763518   19.023577    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597281    7.853308   20.432892    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968778    8.481954   18.989886    ( 0.0000,  0.0000,  0.0000)
  63 H      4.635207    5.550589   20.269306    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518331    7.117989   20.534750    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486115    2.128199   19.990227    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913282    4.043292   19.375186    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093229    8.680500   19.951568    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865685    2.178213   21.035927    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031035    6.716007   21.059505    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826474    8.695212   19.993665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.224140    4.448164   19.953712    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009257    6.296209   20.819678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:37  -5.32   +inf  -266.155017    3             
iter:   2  09:40:40  -4.99  -3.48  -266.154283    2             
iter:   3  09:41:44  -5.87  -3.57  -266.152041    2             
iter:   4  09:42:47  -7.06  -4.57  -266.152026    2             
iter:   5  09:43:50  -7.70  -4.83  -266.152041    2             

Converged after 5 iterations.

Dipole moment: (35.768374, 24.912043, -0.928007) |e|*Ang

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

Kinetic:       -613.675361
Potential:     +460.272248
External:        +0.000000
XC:            -123.406756
Entropy (-ST):   -0.545737
Local:          +10.930696
--------------------------
Free energy:   -266.424910
Extrapolated:  -266.152041

Fermi level: -3.08360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35909    0.23505
  0   295     -3.26192    0.21402
  0   296     -3.21877    0.19860
  0   297     -3.10970    0.14122

  1   294     -3.47226    0.24497
  1   295     -3.35604    0.23461
  1   296     -3.31470    0.22745
  1   297     -3.19949    0.19029



Forces in eV/Ang:
  0 Cu   -0.00231    0.00610    0.04877
  1 Cu    0.00587   -0.00508    0.05077
  2 Cu   -0.00194   -0.00435    0.04321
  3 Cu   -0.00061   -0.00451    0.05429
  4 Cu    0.00032    0.00503    0.00538
  5 Cu   -0.00151    0.02728   -0.02886
  6 Cu   -0.00024   -0.00546   -0.01481
  7 Cu    0.01112    0.02516   -0.00918
  8 Cu    0.00625    0.00396    0.00595
  9 Cu    0.00012    0.00078    0.00086
 10 Cu   -0.00080   -0.00060   -0.00481
 11 Cu    0.00054    0.00266   -0.00412
 12 Cu    0.01098    0.00905   -0.00864
 13 Cu    0.00136    0.00494    0.00516
 14 Cu   -0.00060    0.03986   -0.00243
 15 Cu    0.01581    0.01327    0.02296
 16 Cu   -0.00108    0.00503    0.04882
 17 Cu    0.00416    0.00550    0.04480
 18 Cu   -0.00084    0.00548    0.04899
 19 Cu    0.00810   -0.00246    0.04217
 20 Cu   -0.00240    0.00111   -0.01152
 21 Cu   -0.01126    0.02945   -0.01394
 22 Cu   -0.00909    0.02439   -0.00510
 23 Cu    0.00054    0.00065    0.00480
 24 Cu    0.00070    0.00395   -0.00190
 25 Cu   -0.00007    0.00256   -0.00025
 26 Cu    0.00096    0.00152   -0.00120
 27 Cu    0.00012    0.00830   -0.00126
 28 Cu    0.00037    0.00505   -0.00272
 29 Cu    0.00369    0.00838   -0.00125
 30 Cu    0.00565    0.00085    0.04576
 31 Cu   -0.00375   -0.00519    0.03295
 32 Cu   -0.01176    0.04151    0.07999
 33 Cu   -0.00334    0.01378   -0.02415
 34 Cu   -0.00343    0.00341    0.00513
 35 Cu   -0.00055   -0.00041   -0.00222
 36 Cu   -0.00540    0.00690   -0.00672
 37 Cu    0.00669    0.00318   -0.00320
 38 Cu    0.00367    0.01028    0.04328
 39 Cu   -0.01064   -0.00057    0.04288
 40 Cu   -0.00578    0.01311   -0.02807
 41 Cu    0.00555   -0.02686    0.01577
 42 Cu    0.01971    0.02248   -0.02269
 43 Cu   -0.00057    0.00223   -0.00131
 44 Cu   -0.00095    0.00337   -0.00208
 45 Cu   -0.00010   -0.00214   -0.00562
 46 Cu   -0.00225    0.00644   -0.00353
 47 Cu    0.00339    0.00648   -0.00071
 48 H     0.00700    0.00251   -0.00195
 49 H    -0.02290   -0.00570    0.00288
 50 H     0.01166   -0.02456    0.01034
 51 H     0.03639    0.03036    0.05652
 52 H     0.00629   -0.33413   -0.42341
 53 H    -0.00003    0.00071    0.01101
 54 H    -0.00759    0.00218    0.01785
 55 H     0.01564   -0.02495    0.00073
 56 H     0.00612    0.06752    0.02702
 57 H     0.00209   -0.00123    0.00319
 58 H    -0.00324    0.00039   -0.00131
 59 H     0.00219   -0.00847    0.00473
 60 H     0.00094    0.00348   -0.00236
 61 H    -0.01059   -0.01762    0.00829
 62 H    -0.00482   -0.01623    0.00376
 63 H    -0.01491   -0.04341    0.01388
 64 H     0.00729   -0.02948    0.00713
 65 O     0.02188   -0.01002    0.02079
 66 O     0.02493    0.06727    0.05941
 67 O    -0.00298   -0.01201    0.00355
 68 O     0.01911   -0.03507    0.01798
 69 O    -0.00705    0.00955   -0.00179
 70 O    -0.01217   -0.01475    0.01671
 71 O    -0.00774    0.01062    0.00040
 72 O     0.01623   -0.00384   -0.00645

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177829    1.508903   14.209340    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449767    3.721973   14.197886    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735005    1.503542   14.207044    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019483    3.721417   14.201029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318908    4.486908   16.291620    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988834    2.292621   16.416524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733644    4.478575   16.355961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460692    2.270766   16.360964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733499    5.932984   14.219866    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019597    8.177629   14.191542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301211    5.947689   14.201699    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585728    8.180328   14.191867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590169    6.718414   16.289557    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294490    8.948895   16.295633    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021230    6.715391   16.284273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282083    1.509437   14.222662    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584052    3.720142   14.190547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147029    4.486522   16.266967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588323    2.253113   16.284119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164588    5.951087   14.190906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447730    8.177350   14.185709    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730702    8.924632   16.272493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441754    6.707352   16.281998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164915    8.938727   16.276163    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287706    1.244705   20.076938    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167747    2.108213   19.053916    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843671    2.118505   20.850772    ( 0.0000,  0.0000,  0.0000)
  51 H      2.940113    4.118246   19.616519    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959131    3.305369   17.549784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.729182    3.567876   20.066251    ( 0.0000,  0.0000,  0.0000)
  54 H      0.939351    4.738600   19.051432    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506706    1.285844   20.760971    ( 0.0000,  0.0000,  0.0000)
  56 H      4.266000    3.290864   19.990629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415451    5.851508   20.836435    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678361    6.550501   20.950801    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810371    8.684841   20.055200    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001322    8.763685   19.023821    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597250    7.853152   20.432915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968769    8.481708   18.989878    ( 0.0000,  0.0000,  0.0000)
  63 H      4.635330    5.550241   20.269022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518495    7.117614   20.534727    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486484    2.128269   19.990636    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914076    4.042841   19.374635    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093183    8.680280   19.951606    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865891    2.178085   21.035964    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031073    6.715643   21.059565    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826447    8.695028   19.994090    ( 0.0000,  0.0000,  0.0000)
  71 O      1.225814    4.447762   19.953309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009250    6.295968   20.819707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:43  -5.16   +inf  -266.156289    3             
iter:   2  09:46:46  -4.84  -3.41  -266.155213    3             
iter:   3  09:47:49  -5.72  -3.50  -266.152060    2             
iter:   4  09:48:53  -6.90  -4.49  -266.152040    2             
iter:   5  09:49:56  -7.49  -4.75  -266.152059    2             

Converged after 5 iterations.

Dipole moment: (35.777844, 24.912398, -0.927991) |e|*Ang

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

Kinetic:       -613.692535
Potential:     +460.286838
External:        +0.000000
XC:            -123.403593
Entropy (-ST):   -0.545729
Local:          +10.930097
--------------------------
Free energy:   -266.424924
Extrapolated:  -266.152059

Fermi level: -3.08337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35890    0.23505
  0   295     -3.26167    0.21402
  0   296     -3.21852    0.19859
  0   297     -3.10947    0.14122

  1   294     -3.47199    0.24497
  1   295     -3.35584    0.23462
  1   296     -3.31447    0.22745
  1   297     -3.19926    0.19029



Forces in eV/Ang:
  0 Cu   -0.00230    0.00615    0.04927
  1 Cu    0.00590   -0.00507    0.05121
  2 Cu   -0.00196   -0.00430    0.04370
  3 Cu   -0.00062   -0.00450    0.05475
  4 Cu    0.00026    0.00490    0.00514
  5 Cu   -0.00159    0.02727   -0.02872
  6 Cu   -0.00009   -0.00557   -0.01482
  7 Cu    0.01117    0.02515   -0.00905
  8 Cu    0.00618    0.00388    0.00606
  9 Cu    0.00003    0.00075    0.00136
 10 Cu   -0.00079   -0.00064   -0.00453
 11 Cu    0.00069    0.00260   -0.00350
 12 Cu    0.01130    0.00911   -0.00774
 13 Cu    0.00154    0.00432    0.00604
 14 Cu   -0.00091    0.04010   -0.00140
 15 Cu    0.01577    0.01305    0.02409
 16 Cu   -0.00107    0.00499    0.04929
 17 Cu    0.00415    0.00548    0.04528
 18 Cu   -0.00084    0.00545    0.04942
 19 Cu    0.00811   -0.00248    0.04264
 20 Cu   -0.00238    0.00115   -0.01133
 21 Cu   -0.01117    0.02953   -0.01411
 22 Cu   -0.00909    0.02432   -0.00495
 23 Cu    0.00058    0.00067    0.00530
 24 Cu    0.00070    0.00393   -0.00170
 25 Cu    0.00004    0.00265   -0.00007
 26 Cu    0.00102    0.00166   -0.00098
 27 Cu    0.00012    0.00842   -0.00039
 28 Cu    0.00042    0.00515   -0.00189
 29 Cu    0.00370    0.00851   -0.00033
 30 Cu    0.00567    0.00091    0.04626
 31 Cu   -0.00376   -0.00518    0.03347
 32 Cu   -0.01177    0.04147    0.08010
 33 Cu   -0.00349    0.01369   -0.02416
 34 Cu   -0.00328    0.00335    0.00527
 35 Cu   -0.00055   -0.00041   -0.00215
 36 Cu   -0.00540    0.00680   -0.00556
 37 Cu    0.00675    0.00310   -0.00229
 38 Cu    0.00365    0.01024    0.04374
 39 Cu   -0.01066   -0.00059    0.04336
 40 Cu   -0.00582    0.01314   -0.02783
 41 Cu    0.00552   -0.02667    0.01581
 42 Cu    0.01959    0.02252   -0.02282
 43 Cu   -0.00068    0.00234   -0.00114
 44 Cu   -0.00095    0.00335   -0.00186
 45 Cu   -0.00006   -0.00212   -0.00470
 46 Cu   -0.00215    0.00654   -0.00265
 47 Cu    0.00344    0.00656    0.00023
 48 H     0.00932   -0.00143   -0.00088
 49 H    -0.01832   -0.00572    0.01415
 50 H     0.01202   -0.02539    0.01145
 51 H     0.03712    0.03077    0.05461
 52 H     0.00657   -0.33380   -0.42258
 53 H     0.00338    0.00170    0.01048
 54 H    -0.00692    0.00396    0.01321
 55 H     0.01562   -0.02557    0.00122
 56 H     0.00689    0.06686    0.02592
 57 H     0.00084    0.00099    0.00438
 58 H    -0.00472   -0.00107   -0.00126
 59 H    -0.00212   -0.00864    0.00538
 60 H    -0.00160    0.00260    0.00817
 61 H    -0.01007   -0.01735    0.00792
 62 H    -0.00462   -0.01617    0.00580
 63 H    -0.01196   -0.03774    0.01759
 64 H     0.00389   -0.02405    0.00571
 65 O     0.01829   -0.00798    0.01390
 66 O     0.02550    0.06764    0.06008
 67 O    -0.00327   -0.01364    0.00191
 68 O     0.02040   -0.03394    0.01652
 69 O    -0.00546    0.00707   -0.00218
 70 O    -0.00813   -0.01325    0.00877
 71 O    -0.00931    0.00947    0.00336
 72 O     0.01671   -0.00982   -0.00846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177765    1.508868   14.209312    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449735    3.721967   14.197735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734983    1.503512   14.206973    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019464    3.721408   14.200831    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318826    4.486869   16.291555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988829    2.292650   16.416277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733660    4.478550   16.355539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460583    2.270713   16.360581    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733469    5.933044   14.219718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019581    8.177643   14.191539    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301183    5.947666   14.201664    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585693    8.180293   14.191861    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590121    6.718356   16.289519    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294445    8.948867   16.295664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021186    6.715389   16.284209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282074    1.509402   14.222639    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584025    3.720104   14.190544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146994    4.486496   16.266840    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588279    2.253086   16.284152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164575    5.951073   14.190873    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447696    8.177367   14.185713    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730662    8.924633   16.272509    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441719    6.707331   16.281939    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164846    8.938682   16.276180    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287927    1.244862   20.077060    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167400    2.108338   19.054320    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843883    2.118618   20.850452    ( 0.0000,  0.0000,  0.0000)
  51 H      2.941020    4.117527   19.615745    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959784    3.305506   17.549399    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730428    3.567843   20.066384    ( 0.0000,  0.0000,  0.0000)
  54 H      0.939719    4.738782   19.051856    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506992    1.285736   20.760744    ( 0.0000,  0.0000,  0.0000)
  56 H      4.266891    3.290628   19.990478    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415692    5.851103   20.836601    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678378    6.550082   20.950748    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810494    8.684528   20.055437    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001611    8.763878   19.024147    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597223    7.852954   20.432934    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968757    8.481397   18.989888    ( 0.0000,  0.0000,  0.0000)
  63 H      4.635501    5.549836   20.268684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518679    7.117170   20.534701    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486960    2.128314   19.991203    ( 0.0000,  0.0000,  0.0000)
  66 O      3.915071    4.042300   19.373980    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093131    8.679993   19.951653    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866172    2.177947   21.035945    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031143    6.715195   21.059635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826390    8.694821   19.994631    ( 0.0000,  0.0000,  0.0000)
  71 O      1.227835    4.447308   19.952798    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009255    6.295736   20.819737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:00  -4.97   +inf  -266.158751    3             
iter:   2  09:56:04  -4.64  -3.31  -266.157010    3             
iter:   3  09:57:07  -5.53  -3.40  -266.152045    2             
iter:   4  09:58:10  -6.72  -4.42  -266.152020    2             
iter:   5  09:59:14  -7.37  -4.67  -266.152040    2             
iter:   6  10:00:17  -7.54  -4.62  -266.152056    2             

Converged after 6 iterations.

Dipole moment: (35.791061, 24.912875, -0.928419) |e|*Ang

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

Kinetic:       -613.656663
Potential:     +460.252820
External:        +0.000000
XC:            -123.405228
Entropy (-ST):   -0.545690
Local:          +10.929859
--------------------------
Free energy:   -266.424901
Extrapolated:  -266.152056

Fermi level: -3.08354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35897    0.23504
  0   295     -3.26177    0.21400
  0   296     -3.21868    0.19859
  0   297     -3.10963    0.14122

  1   294     -3.47209    0.24497
  1   295     -3.35602    0.23462
  1   296     -3.31460    0.22744
  1   297     -3.19942    0.19028



Forces in eV/Ang:
  0 Cu   -0.00230    0.00634    0.05039
  1 Cu    0.00580   -0.00483    0.05226
  2 Cu   -0.00186   -0.00412    0.04485
  3 Cu   -0.00051   -0.00425    0.05580
  4 Cu    0.00020    0.00469    0.00436
  5 Cu   -0.00160    0.02740   -0.02889
  6 Cu    0.00020   -0.00562   -0.01510
  7 Cu    0.01120    0.02528   -0.00915
  8 Cu    0.00579    0.00399    0.00426
  9 Cu   -0.00044    0.00080   -0.00015
 10 Cu   -0.00056   -0.00095   -0.00618
 11 Cu    0.00132    0.00252   -0.00521
 12 Cu    0.01221    0.00916   -0.00691
 13 Cu    0.00171    0.00303    0.00724
 14 Cu   -0.00216    0.04070   -0.00080
 15 Cu    0.01577    0.01331    0.02584
 16 Cu   -0.00113    0.00480    0.05039
 17 Cu    0.00415    0.00518    0.04647
 18 Cu   -0.00083    0.00525    0.05036
 19 Cu    0.00801   -0.00274    0.04371
 20 Cu   -0.00244    0.00109   -0.01119
 21 Cu   -0.01091    0.02950   -0.01471
 22 Cu   -0.00913    0.02400   -0.00489
 23 Cu    0.00065    0.00088    0.00411
 24 Cu    0.00070    0.00405   -0.00322
 25 Cu    0.00018    0.00249   -0.00153
 26 Cu    0.00085    0.00167   -0.00265
 27 Cu   -0.00005    0.00780   -0.00017
 28 Cu   -0.00008    0.00570   -0.00126
 29 Cu    0.00335    0.00833    0.00027
 30 Cu    0.00557    0.00110    0.04742
 31 Cu   -0.00378   -0.00491    0.03462
 32 Cu   -0.01185    0.04172    0.08016
 33 Cu   -0.00377    0.01371   -0.02447
 34 Cu   -0.00324    0.00350    0.00384
 35 Cu   -0.00082   -0.00037   -0.00376
 36 Cu   -0.00534    0.00625   -0.00454
 37 Cu    0.00663    0.00350   -0.00038
 38 Cu    0.00372    0.01006    0.04483
 39 Cu   -0.01056   -0.00085    0.04439
 40 Cu   -0.00584    0.01309   -0.02772
 41 Cu    0.00553   -0.02646    0.01562
 42 Cu    0.01932    0.02240   -0.02342
 43 Cu   -0.00101    0.00217   -0.00274
 44 Cu   -0.00088    0.00337   -0.00351
 45 Cu    0.00013   -0.00183   -0.00326
 46 Cu   -0.00175    0.00598   -0.00221
 47 Cu    0.00362    0.00692    0.00078
 48 H     0.01211   -0.00836   -0.00054
 49 H    -0.01037   -0.00526    0.03085
 50 H     0.01403   -0.02653    0.01336
 51 H     0.03787    0.03306    0.05487
 52 H     0.00624   -0.33370   -0.42040
 53 H     0.00375    0.00450    0.00982
 54 H    -0.00868    0.00582    0.00538
 55 H     0.01509   -0.02537    0.00242
 56 H     0.00609    0.06725    0.02502
 57 H    -0.00118    0.00463    0.00526
 58 H    -0.00744   -0.00260   -0.00144
 59 H    -0.00822   -0.00771    0.00482
 60 H    -0.00532    0.00095    0.02105
 61 H    -0.00968   -0.01703    0.00768
 62 H    -0.00452   -0.01521    0.00759
 63 H    -0.00830   -0.02984    0.02406
 64 H    -0.00169   -0.01563    0.00310
 65 O     0.00545    0.00118   -0.01272
 66 O     0.03089    0.07073    0.07140
 67 O    -0.00359   -0.01129   -0.00165
 68 O     0.01956   -0.03444    0.01929
 69 O     0.00273    0.00313   -0.00668
 70 O     0.00360   -0.00984   -0.01398
 71 O    -0.02647    0.01092    0.01966
 72 O     0.01625   -0.03760   -0.01242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177683    1.508825   14.209262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449693    3.721961   14.197558    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734960    1.503472   14.206880    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019449    3.721394   14.200598    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318747    4.486827   16.291514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988826    2.292653   16.416027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733652    4.478535   16.355086    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460451    2.270647   16.360175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733434    5.933116   14.219548    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019559    8.177660   14.191526    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301153    5.947640   14.201613    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585652    8.180254   14.191842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590060    6.718284   16.289501    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294384    8.948842   16.295729    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021127    6.715386   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     6.282064    1.509361   14.222603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583989    3.720060   14.190525    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146954    4.486458   16.266735    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588224    2.253057   16.284236    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164552    5.951060   14.190822    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447657    8.177388   14.185707    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730615    8.924641   16.272567    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441685    6.707299   16.281898    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164765    8.938634   16.276230    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288208    1.244985   20.077210    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167100    2.108489   19.054973    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844166    2.118700   20.850107    ( 0.0000,  0.0000,  0.0000)
  51 H      2.942137    4.116706   19.614787    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960583    3.305684   17.548992    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731978    3.567807   20.066537    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940212    4.739022   19.052283    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507336    1.285584   20.760483    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267977    3.290321   19.990269    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415967    5.850630   20.836819    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678375    6.549520   20.950686    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810575    8.684157   20.055717    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001893    8.764081   19.024697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597206    7.852710   20.432946    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968740    8.481027   18.989939    ( 0.0000,  0.0000,  0.0000)
  63 H      4.635765    5.549458   20.268361    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518828    7.116744   20.534645    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487418    2.128427   19.991664    ( 0.0000,  0.0000,  0.0000)
  66 O      3.916342    4.041694   19.373330    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093071    8.679654   19.951672    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866529    2.177791   21.035888    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031162    6.714611   21.059668    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826423    8.694626   19.995057    ( 0.0000,  0.0000,  0.0000)
  71 O      1.230060    4.446808   19.952335    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009266    6.295219   20.819729    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:09  -5.08   +inf  -266.156028    3             
iter:   2  10:03:12  -4.86  -3.40  -266.155017    2             
iter:   3  10:04:15  -5.67  -3.52  -266.152005    2             
iter:   4  10:05:19  -6.55  -4.22  -266.151995    2             
iter:   5  10:06:22  -6.93  -4.47  -266.152018    2             
iter:   6  10:07:25  -7.97  -4.55  -266.152001    2             

Converged after 6 iterations.

Dipole moment: (35.802446, 24.911316, -0.927103) |e|*Ang

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

Kinetic:       -613.711039
Potential:     +460.300872
External:        +0.000000
XC:            -123.403769
Entropy (-ST):   -0.545707
Local:          +10.934789
--------------------------
Free energy:   -266.424855
Extrapolated:  -266.152001

Fermi level: -3.08320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35886    0.23507
  0   295     -3.26148    0.21401
  0   296     -3.21831    0.19858
  0   297     -3.10933    0.14124

  1   294     -3.47172    0.24497
  1   295     -3.35578    0.23463
  1   296     -3.31432    0.22745
  1   297     -3.19900    0.19024



Forces in eV/Ang:
  0 Cu   -0.00232    0.00615    0.04771
  1 Cu    0.00584   -0.00505    0.04961
  2 Cu   -0.00190   -0.00430    0.04214
  3 Cu   -0.00056   -0.00449    0.05312
  4 Cu    0.00018    0.00471    0.00274
  5 Cu   -0.00164    0.02727   -0.03036
  6 Cu    0.00013   -0.00577   -0.01667
  7 Cu    0.01118    0.02517   -0.01065
  8 Cu    0.00628    0.00403    0.00539
  9 Cu   -0.00002    0.00078    0.00124
 10 Cu   -0.00070   -0.00058   -0.00511
 11 Cu    0.00093    0.00262   -0.00336
 12 Cu    0.01162    0.00923   -0.00751
 13 Cu    0.00128    0.00423    0.00652
 14 Cu   -0.00118    0.03975   -0.00022
 15 Cu    0.01621    0.01323    0.02516
 16 Cu   -0.00111    0.00495    0.04768
 17 Cu    0.00417    0.00543    0.04372
 18 Cu   -0.00085    0.00540    0.04781
 19 Cu    0.00803   -0.00251    0.04105
 20 Cu   -0.00254    0.00117   -0.01272
 21 Cu   -0.01112    0.02970   -0.01633
 22 Cu   -0.00915    0.02416   -0.00636
 23 Cu    0.00072    0.00040    0.00542
 24 Cu    0.00066    0.00389   -0.00238
 25 Cu    0.00002    0.00265   -0.00045
 26 Cu    0.00109    0.00176   -0.00171
 27 Cu    0.00023    0.00845   -0.00019
 28 Cu    0.00057    0.00516   -0.00243
 29 Cu    0.00383    0.00839   -0.00043
 30 Cu    0.00563    0.00093    0.04471
 31 Cu   -0.00376   -0.00517    0.03189
 32 Cu   -0.01186    0.04144    0.07862
 33 Cu   -0.00373    0.01357   -0.02596
 34 Cu   -0.00327    0.00352    0.00475
 35 Cu   -0.00066   -0.00030   -0.00277
 36 Cu   -0.00535    0.00679   -0.00496
 37 Cu    0.00695    0.00317   -0.00278
 38 Cu    0.00372    0.01021    0.04206
 39 Cu   -0.01058   -0.00063    0.04175
 40 Cu   -0.00577    0.01318   -0.02926
 41 Cu    0.00548   -0.02630    0.01415
 42 Cu    0.01949    0.02261   -0.02502
 43 Cu   -0.00072    0.00234   -0.00176
 44 Cu   -0.00084    0.00332   -0.00266
 45 Cu   -0.00001   -0.00226   -0.00524
 46 Cu   -0.00218    0.00635   -0.00266
 47 Cu    0.00358    0.00658   -0.00015
 48 H     0.01427   -0.01150    0.00026
 49 H    -0.00960   -0.00480    0.03445
 50 H     0.01616   -0.02747    0.01361
 51 H     0.03966    0.03216    0.05108
 52 H     0.00714   -0.33285   -0.41987
 53 H     0.00948    0.00324    0.00909
 54 H    -0.00627    0.00746    0.00119
 55 H     0.01649   -0.02412    0.00304
 56 H     0.00888    0.06433    0.02455
 57 H    -0.00189    0.00622    0.00729
 58 H    -0.00782   -0.00495   -0.00132
 59 H    -0.01011   -0.00851    0.00516
 60 H    -0.00452    0.00128    0.01979
 61 H    -0.00891   -0.01698    0.00688
 62 H    -0.00470   -0.01670    0.00648
 63 H    -0.00743   -0.03103    0.02274
 64 H    -0.00140   -0.01686    0.00325
 65 O    -0.00141    0.00597   -0.02132
 66 O     0.02393    0.06971    0.06161
 67 O    -0.00284   -0.01601   -0.00036
 68 O     0.01903   -0.03525    0.01605
 69 O     0.00486   -0.00353   -0.00355
 70 O     0.01041   -0.01078   -0.01766
 71 O    -0.01484    0.00010    0.02105
 72 O     0.01898   -0.03702   -0.01482

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177587    1.508774   14.209203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449645    3.721954   14.197370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734934    1.503426   14.206777    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019433    3.721378   14.200348    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318664    4.486786   16.291492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988818    2.292643   16.415773    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733629    4.478524   16.354613    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460297    2.270567   16.359740    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733396    5.933196   14.219372    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019531    8.177679   14.191512    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301119    5.947614   14.201558    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585604    8.180215   14.191822    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589990    6.718205   16.289506    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294313    8.948815   16.295818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021056    6.715386   16.284130    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282053    1.509314   14.222564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583944    3.720009   14.190500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146907    4.486415   16.266649    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588162    2.253023   16.284350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164522    5.951049   14.190761    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447613    8.177413   14.185700    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730559    8.924650   16.272647    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441647    6.707263   16.281871    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164672    8.938580   16.276305    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288584    1.245030   20.077403    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166869    2.108675   19.055949    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844558    2.118726   20.849738    ( 0.0000,  0.0000,  0.0000)
  51 H      2.943517    4.115767   19.613589    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961566    3.305887   17.548529    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733936    3.567752   20.066705    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940879    4.739346   19.052660    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507764    1.285389   20.760186    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269317    3.289905   19.989994    ( 0.0000,  0.0000,  0.0000)
  57 H      0.416271    5.850098   20.837121    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678344    6.548766   20.950617    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810581    8.683709   20.056048    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002173    8.764296   19.025488    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597207    7.852410   20.432942    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968714    8.480569   18.990023    ( 0.0000,  0.0000,  0.0000)
  63 H      4.636146    5.549094   20.268043    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518940    7.116322   20.534557    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487769    2.128675   19.991891    ( 0.0000,  0.0000,  0.0000)
  66 O      3.917847    4.041010   19.372582    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093009    8.679197   19.951674    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866969    2.177598   21.035749    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.031096    6.713791   21.059696    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826646    8.694432   19.995298    ( 0.0000,  0.0000,  0.0000)
  71 O      1.232638    4.446131   19.951952    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009320    6.294377   20.819646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:17  -5.41   +inf  -266.152750    3             
iter:   2  10:10:20  -5.58  -3.70  -266.152540    3             
iter:   3  10:11:23  -6.27  -3.86  -266.151965    2             
iter:   4  10:12:27  -6.77  -4.23  -266.151934    2             
iter:   5  10:13:30  -7.01  -4.59  -266.151984    2             
iter:   6  10:14:34  -7.55  -4.47  -266.151976    2             

Converged after 6 iterations.

Dipole moment: (35.809871, 24.909674, -0.927080) |e|*Ang

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

Kinetic:       -613.687563
Potential:     +460.287406
External:        +0.000000
XC:            -123.412407
Entropy (-ST):   -0.545657
Local:          +10.933416
--------------------------
Free energy:   -266.424805
Extrapolated:  -266.151976

Fermi level: -3.08267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35815    0.23505
  0   295     -3.26091    0.21400
  0   296     -3.21782    0.19859
  0   297     -3.10882    0.14125

  1   294     -3.47110    0.24496
  1   295     -3.35524    0.23463
  1   296     -3.31377    0.22745
  1   297     -3.19849    0.19025



Forces in eV/Ang:
  0 Cu   -0.00234    0.00625    0.04932
  1 Cu    0.00575   -0.00497    0.05124
  2 Cu   -0.00185   -0.00423    0.04375
  3 Cu   -0.00047   -0.00442    0.05474
  4 Cu    0.00003    0.00433    0.00299
  5 Cu   -0.00167    0.02715   -0.02947
  6 Cu    0.00043   -0.00598   -0.01589
  7 Cu    0.01120    0.02506   -0.00966
  8 Cu    0.00568    0.00363    0.00507
  9 Cu   -0.00041    0.00077    0.00143
 10 Cu   -0.00045   -0.00109   -0.00516
 11 Cu    0.00154    0.00250   -0.00334
 12 Cu    0.01277    0.01028   -0.00813
 13 Cu    0.00043    0.00291    0.00457
 14 Cu   -0.00347    0.04076   -0.00018
 15 Cu    0.01646    0.01396    0.02596
 16 Cu   -0.00115    0.00490    0.04933
 17 Cu    0.00418    0.00535    0.04532
 18 Cu   -0.00086    0.00533    0.04928
 19 Cu    0.00797   -0.00258    0.04260
 20 Cu   -0.00256    0.00124   -0.01160
 21 Cu   -0.01088    0.02989   -0.01591
 22 Cu   -0.00917    0.02401   -0.00539
 23 Cu    0.00081    0.00092    0.00565
 24 Cu    0.00077    0.00400   -0.00214
 25 Cu    0.00018    0.00278   -0.00005
 26 Cu    0.00093    0.00176   -0.00136
 27 Cu    0.00035    0.00769   -0.00036
 28 Cu    0.00052    0.00482   -0.00469
 29 Cu    0.00365    0.00787   -0.00105
 30 Cu    0.00561    0.00101    0.04636
 31 Cu   -0.00375   -0.00513    0.03358
 32 Cu   -0.01193    0.04145    0.07967
 33 Cu   -0.00398    0.01347   -0.02529
 34 Cu   -0.00314    0.00333    0.00497
 35 Cu   -0.00105   -0.00027   -0.00260
 36 Cu   -0.00477    0.00689   -0.00330
 37 Cu    0.00738    0.00361   -0.00433
 38 Cu    0.00377    0.01016    0.04368
 39 Cu   -0.01053   -0.00070    0.04328
 40 Cu   -0.00579    0.01328   -0.02817
 41 Cu    0.00544   -0.02595    0.01493
 42 Cu    0.01921    0.02265   -0.02463
 43 Cu   -0.00117    0.00253   -0.00147
 44 Cu   -0.00100    0.00328   -0.00249
 45 Cu   -0.00043   -0.00194   -0.00665
 46 Cu   -0.00235    0.00534   -0.00249
 47 Cu    0.00371    0.00622   -0.00153
 48 H     0.00914   -0.00622   -0.00135
 49 H    -0.01417   -0.00520    0.01173
 50 H     0.01802   -0.02855    0.01625
 51 H     0.03915    0.03527    0.05342
 52 H     0.00629   -0.33252   -0.41728
 53 H     0.00323    0.00075    0.00840
 54 H    -0.00467    0.00374    0.00747
 55 H     0.01577   -0.02278    0.00526
 56 H     0.00621    0.06550    0.02409
 57 H     0.00115    0.00002    0.00499
 58 H    -0.00515   -0.00570   -0.00115
 59 H    -0.00208   -0.00698    0.00331
 60 H    -0.00253    0.00157   -0.00300
 61 H    -0.00900   -0.01809    0.00780
 62 H    -0.00523   -0.01631    0.00212
 63 H    -0.01351   -0.04131    0.01575
 64 H     0.00421   -0.02662    0.00717
 65 O     0.01288   -0.00263    0.00164
 66 O     0.03294    0.07508    0.07644
 67 O    -0.00127   -0.00578    0.00473
 68 O     0.01583   -0.03952    0.02288
 69 O     0.00067    0.00674   -0.00919
 70 O    -0.00675   -0.01254    0.00777
 71 O    -0.04018    0.02199    0.02389
 72 O     0.01477   -0.01734   -0.00716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177462    1.508707   14.209126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449583    3.721947   14.197173    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734907    1.503364   14.206662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019424    3.721354   14.200083    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318594    4.486761   16.291491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988789    2.292592   16.415487    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733546    4.478532   16.354124    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460115    2.270478   16.359279    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733354    5.933291   14.219194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019495    8.177703   14.191501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301083    5.947589   14.201504    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585544    8.180174   14.191805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589907    6.718104   16.289541    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294225    8.948780   16.295903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020966    6.715379   16.284106    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282039    1.509255   14.222525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583880    3.719950   14.190472    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146861    4.486365   16.266617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588095    2.252990   16.284478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164476    5.951046   14.190693    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447559    8.177441   14.185695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730484    8.924668   16.272734    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441601    6.707201   16.281866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164563    8.938509   16.276392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288998    1.245053   20.077623    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166671    2.108903   19.056974    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845130    2.118650   20.849373    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945236    4.114725   19.612115    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962787    3.306180   17.548108    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736329    3.567631   20.066881    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941816    4.739716   19.053065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508293    1.285158   20.759867    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270953    3.289350   19.989620    ( 0.0000,  0.0000,  0.0000)
  57 H      0.416662    5.849381   20.837495    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678322    6.547741   20.950540    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810619    8.683186   20.056416    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002477    8.764525   19.026213    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597233    7.852016   20.432928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968668    8.479999   18.990080    ( 0.0000,  0.0000,  0.0000)
  63 H      4.636584    5.548581   20.267617    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519097    7.115749   20.534493    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488208    2.128963   19.992172    ( 0.0000,  0.0000,  0.0000)
  66 O      3.919806    4.040305   19.371946    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092971    8.678751   19.951737    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867469    2.177278   21.035607    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030981    6.712819   21.059625    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826840    8.694211   19.995705    ( 0.0000,  0.0000,  0.0000)
  71 O      1.235267    4.445570   19.951725    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009363    6.293432   20.819595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:35  -5.11   +inf  -266.154189    3             
iter:   2  10:19:38  -5.11  -3.48  -266.153579    2             
iter:   3  10:20:41  -5.85  -3.64  -266.151848    2             
iter:   4  10:21:44  -6.63  -4.10  -266.151837    2             
iter:   5  10:22:48  -6.58  -4.31  -266.151896    3             
iter:   6  10:23:51  -7.70  -4.39  -266.151867    2             

Converged after 6 iterations.

Dipole moment: (35.815792, 24.907472, -0.926272) |e|*Ang

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

Kinetic:       -613.757532
Potential:     +460.352137
External:        +0.000000
XC:            -123.409666
Entropy (-ST):   -0.545654
Local:          +10.936020
--------------------------
Free energy:   -266.424694
Extrapolated:  -266.151867

Fermi level: -3.08251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35821    0.23508
  0   295     -3.26075    0.21400
  0   296     -3.21759    0.19857
  0   297     -3.10868    0.14126

  1   294     -3.47087    0.24496
  1   295     -3.35518    0.23465
  1   296     -3.31367    0.22746
  1   297     -3.19826    0.19022



Forces in eV/Ang:
  0 Cu   -0.00237    0.00619    0.04761
  1 Cu    0.00577   -0.00507    0.04939
  2 Cu   -0.00185   -0.00431    0.04201
  3 Cu   -0.00051   -0.00451    0.05290
  4 Cu   -0.00000    0.00432    0.00158
  5 Cu   -0.00180    0.02704   -0.03060
  6 Cu    0.00051   -0.00611   -0.01714
  7 Cu    0.01127    0.02497   -0.01078
  8 Cu    0.00631    0.00396    0.00580
  9 Cu   -0.00025    0.00091    0.00257
 10 Cu   -0.00083   -0.00063   -0.00449
 11 Cu    0.00112    0.00288   -0.00190
 12 Cu    0.01213    0.00977   -0.00563
 13 Cu    0.00097    0.00401    0.00807
 14 Cu   -0.00193    0.03997    0.00247
 15 Cu    0.01608    0.01331    0.02802
 16 Cu   -0.00112    0.00494    0.04749
 17 Cu    0.00421    0.00543    0.04358
 18 Cu   -0.00088    0.00538    0.04747
 19 Cu    0.00797   -0.00250    0.04088
 20 Cu   -0.00256    0.00126   -0.01250
 21 Cu   -0.01088    0.03010   -0.01720
 22 Cu   -0.00920    0.02410   -0.00632
 23 Cu    0.00075    0.00037    0.00653
 24 Cu    0.00074    0.00358   -0.00195
 25 Cu    0.00022    0.00289    0.00042
 26 Cu    0.00124    0.00159   -0.00114
 27 Cu    0.00076    0.00827    0.00174
 28 Cu    0.00085    0.00457   -0.00154
 29 Cu    0.00385    0.00823    0.00143
 30 Cu    0.00564    0.00095    0.04462
 31 Cu   -0.00374   -0.00520    0.03178
 32 Cu   -0.01197    0.04118    0.07847
 33 Cu   -0.00411    0.01340   -0.02647
 34 Cu   -0.00293    0.00341    0.00498
 35 Cu   -0.00047    0.00010   -0.00199
 36 Cu   -0.00501    0.00712   -0.00213
 37 Cu    0.00790    0.00355   -0.00165
 38 Cu    0.00378    0.01020    0.04181
 39 Cu   -0.01056   -0.00061    0.04153
 40 Cu   -0.00585    0.01332   -0.02910
 41 Cu    0.00539   -0.02575    0.01382
 42 Cu    0.01916    0.02287   -0.02587
 43 Cu   -0.00086    0.00236   -0.00069
 44 Cu   -0.00091    0.00298   -0.00208
 45 Cu   -0.00043   -0.00270   -0.00371
 46 Cu   -0.00249    0.00610   -0.00037
 47 Cu    0.00411    0.00626    0.00132
 48 H     0.00515    0.00016   -0.00270
 49 H    -0.02103   -0.00468   -0.00620
 50 H     0.01581   -0.02968    0.01677
 51 H     0.04136    0.03381    0.05030
 52 H     0.00776   -0.33142   -0.41584
 53 H     0.00624   -0.00640    0.00818
 54 H     0.00207    0.00115    0.01445
 55 H     0.01663   -0.02478    0.00461
 56 H     0.01028    0.06095    0.02512
 57 H     0.00376   -0.00517    0.00609
 58 H    -0.00053   -0.00892   -0.00075
 59 H     0.00359   -0.00786    0.00288
 60 H     0.00013    0.00268   -0.01301
 61 H    -0.00778   -0.01873    0.00739
 62 H    -0.00501   -0.01743    0.00350
 63 H    -0.01560   -0.05083    0.00860
 64 H     0.00941   -0.03620    0.00968
 65 O     0.01435   -0.00266    0.00801
 66 O     0.02277    0.07494    0.05688
 67 O    -0.00063   -0.01240    0.00470
 68 O     0.01931   -0.04003    0.01946
 69 O    -0.00306    0.00150   -0.00221
 70 O    -0.00583   -0.01539    0.01153
 71 O    -0.01655    0.01191    0.01576
 72 O     0.01872   -0.00306   -0.00735

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177319    1.508630   14.209046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449510    3.721941   14.196993    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734873    1.503296   14.206548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019416    3.721331   14.199830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318527    4.486749   16.291554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988743    2.292520   16.415238    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733425    4.478556   16.353675    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459901    2.270372   16.358839    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733307    5.933393   14.219035    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019450    8.177725   14.191499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301044    5.947567   14.201463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585478    8.180129   14.191796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589817    6.717993   16.289643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294126    8.948734   16.296038    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020860    6.715374   16.284135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282026    1.509187   14.222490    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583806    3.719892   14.190452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146809    4.486315   16.266662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588032    2.252958   16.284666    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164417    5.951048   14.190631    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447498    8.177469   14.185700    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730386    8.924681   16.272879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441542    6.707128   16.281922    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164445    8.938424   16.276538    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289378    1.245166   20.077846    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166395    2.109182   19.057708    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845863    2.118426   20.849021    ( 0.0000,  0.0000,  0.0000)
  51 H      2.947360    4.113571   19.610329    ( 0.0000,  0.0000,  0.0000)
  52 H      3.964298    3.306506   17.547671    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739217    3.567311   20.067061    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943164    4.740083   19.053617    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508946    1.284840   20.759506    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272975    3.288584   19.989169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417192    5.848370   20.837960    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678393    6.546370   20.950462    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810799    8.682567   20.056813    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002849    8.764785   19.026667    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597303    7.851502   20.432900    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968598    8.479288   18.990129    ( 0.0000,  0.0000,  0.0000)
  63 H      4.637035    5.547721   20.266951    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519405    7.114829   20.534508    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488773    2.129286   19.992625    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922070    4.039600   19.371119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092970    8.678197   19.951869    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868097    2.176791   21.035405    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030883    6.711599   21.059570    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827010    8.693904   19.996361    ( 0.0000,  0.0000,  0.0000)
  71 O      1.238327    4.444965   19.951535    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009467    6.292646   20.819579    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:57  -5.11   +inf  -266.153344    3             
iter:   2  10:29:00  -5.26  -3.53  -266.152937    3             
iter:   3  10:30:03  -5.92  -3.73  -266.151779    2             
iter:   4  10:31:06  -6.08  -3.99  -266.151730    3             
iter:   5  10:32:10  -7.22  -4.54  -266.151730    2             
iter:   6  10:33:13  -6.92  -4.45  -266.151733    2             
iter:   7  10:34:16  -7.40  -4.90  -266.151710    2             
iter:   8  10:35:20  -7.43  -4.95  -266.151696    2             

Converged after 8 iterations.

Dipole moment: (35.826161, 24.905930, -0.924380) |e|*Ang

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

Kinetic:       -613.438005
Potential:     +460.065473
External:        +0.000000
XC:            -123.434979
Entropy (-ST):   -0.545735
Local:          +10.928682
--------------------------
Free energy:   -266.424564
Extrapolated:  -266.151696

Fermi level: -3.08117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35687    0.23508
  0   295     -3.25950    0.21403
  0   296     -3.21638    0.19862
  0   297     -3.10749    0.14136

  1   294     -3.46953    0.24496
  1   295     -3.35383    0.23465
  1   296     -3.31237    0.22747
  1   297     -3.19688    0.19020



Forces in eV/Ang:
  0 Cu   -0.00234    0.00614    0.04737
  1 Cu    0.00574   -0.00497    0.04919
  2 Cu   -0.00187   -0.00430    0.04198
  3 Cu   -0.00046   -0.00441    0.05270
  4 Cu   -0.00025    0.00422    0.00020
  5 Cu   -0.00183    0.02701   -0.03157
  6 Cu    0.00084   -0.00625   -0.01851
  7 Cu    0.01129    0.02483   -0.01200
  8 Cu    0.00605    0.00390    0.00520
  9 Cu   -0.00061    0.00080    0.00188
 10 Cu   -0.00103   -0.00063   -0.00496
 11 Cu    0.00128    0.00291   -0.00213
 12 Cu    0.01189    0.00914   -0.01316
 13 Cu   -0.00072    0.00419    0.00185
 14 Cu   -0.00261    0.03798   -0.00490
 15 Cu    0.01808    0.01430    0.02307
 16 Cu   -0.00111    0.00495    0.04735
 17 Cu    0.00418    0.00531    0.04360
 18 Cu   -0.00086    0.00535    0.04722
 19 Cu    0.00794   -0.00258    0.04072
 20 Cu   -0.00272    0.00119   -0.01341
 21 Cu   -0.01082    0.03033   -0.01858
 22 Cu   -0.00920    0.02398   -0.00712
 23 Cu    0.00068    0.00045    0.00589
 24 Cu    0.00062    0.00344   -0.00229
 25 Cu    0.00010    0.00268    0.00028
 26 Cu    0.00129    0.00147   -0.00129
 27 Cu    0.00043    0.00843   -0.00564
 28 Cu    0.00064    0.00508   -0.00814
 29 Cu    0.00360    0.00821   -0.00563
 30 Cu    0.00564    0.00093    0.04458
 31 Cu   -0.00376   -0.00514    0.03160
 32 Cu   -0.01210    0.04122    0.07756
 33 Cu   -0.00431    0.01344   -0.02733
 34 Cu   -0.00289    0.00368    0.00511
 35 Cu   -0.00063    0.00011   -0.00214
 36 Cu   -0.00480    0.00619   -0.00926
 37 Cu    0.00724    0.00326   -0.00879
 38 Cu    0.00375    0.01025    0.04163
 39 Cu   -0.01050   -0.00070    0.04137
 40 Cu   -0.00581    0.01329   -0.02999
 41 Cu    0.00538   -0.02560    0.01291
 42 Cu    0.01899    0.02288   -0.02701
 43 Cu   -0.00108    0.00221   -0.00115
 44 Cu   -0.00123    0.00290   -0.00239
 45 Cu   -0.00059   -0.00220   -0.00982
 46 Cu   -0.00241    0.00628   -0.00780
 47 Cu    0.00382    0.00635   -0.00577
 48 H     0.00086    0.00236   -0.00396
 49 H    -0.01777   -0.00569   -0.00954
 50 H     0.01198   -0.03003    0.02047
 51 H     0.03314    0.03869    0.05857
 52 H     0.00669   -0.33127   -0.41496
 53 H    -0.00504   -0.00537    0.00627
 54 H     0.00017   -0.00328    0.01935
 55 H     0.01259   -0.02996    0.00498
 56 H     0.00408    0.06450    0.02519
 57 H     0.00480   -0.00686    0.00328
 58 H     0.00066   -0.00658   -0.00076
 59 H     0.00418   -0.00519    0.00147
 60 H    -0.00448    0.00017   -0.00374
 61 H    -0.00756   -0.01783    0.00857
 62 H    -0.00400   -0.01327    0.00781
 63 H    -0.01371   -0.04183    0.01593
 64 H     0.00528   -0.02800    0.00791
 65 O     0.02625   -0.01474    0.02089
 66 O     0.04244    0.07874    0.09001
 67 O    -0.00385   -0.00432   -0.00217
 68 O     0.02972   -0.03230    0.02410
 69 O    -0.00848    0.01443   -0.01019
 70 O    -0.01218   -0.01145    0.00099
 71 O    -0.04518    0.03909    0.01584
 72 O     0.01384   -0.01960   -0.00765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.177144    1.508538   14.208946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449413    3.721936   14.196821    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734825    1.503220   14.206428    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019411    3.721309   14.199598    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318452    4.486735   16.291530    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988631    2.292428   16.414906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733239    4.478540   16.353121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459683    2.270264   16.358307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733252    5.933501   14.218887    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019388    8.177738   14.191500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300999    5.947545   14.201435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585404    8.180077   14.191796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589712    6.717872   16.289663    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294003    8.948685   16.296086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020724    6.715367   16.284070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282013    1.509116   14.222464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583713    3.719835   14.190439    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146756    4.486243   16.266644    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587954    2.252921   16.284767    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164335    5.951054   14.190569    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447417    8.177492   14.185710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730256    8.924703   16.272962    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441469    6.707044   16.281885    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164306    8.938320   16.276598    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289604    1.245446   20.078038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166123    2.109508   19.057953    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846714    2.117988   20.848758    ( 0.0000,  0.0000,  0.0000)
  51 H      2.949803    4.112387   19.608338    ( 0.0000,  0.0000,  0.0000)
  52 H      3.966178    3.307006   17.547414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742459    3.566750   20.067197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945021    4.740326   19.054466    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509658    1.284282   20.759081    ( 0.0000,  0.0000,  0.0000)
  56 H      4.275356    3.287596   19.988616    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417924    5.846930   20.838470    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678619    6.544602   20.950383    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811180    8.681889   20.057209    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003193    8.765012   19.026971    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597442    7.850853   20.432877    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968521    8.478494   18.990270    ( 0.0000,  0.0000,  0.0000)
  63 H      4.637553    5.546635   20.266148    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519813    7.113658   20.534583    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489774    2.129363   19.993595    ( 0.0000,  0.0000,  0.0000)
  66 O      3.925179    4.038969   19.370822    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092940    8.677694   19.951926    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869139    2.176259   21.035230    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030934    6.710354   21.059349    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826995    8.693579   19.997076    ( 0.0000,  0.0000,  0.0000)
  71 O      1.241245    4.444947   19.951399    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009533    6.291684   20.819607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:15  -5.18   +inf  -266.152017    3             
iter:   2  10:38:18  -6.24  -3.96  -266.151741    3             
iter:   3  10:39:21  -6.71  -4.07  -266.151639    2             
iter:   4  10:40:25  -6.78  -4.21  -266.151585    2             
iter:   5  10:41:28  -6.53  -4.37  -266.151593    2             
iter:   6  10:42:31  -7.23  -4.51  -266.151573    2             
iter:   7  10:43:35  -6.94  -4.68  -266.151576    2             
iter:   8  10:44:38  -8.26  -4.88  -266.151575    2             

Converged after 8 iterations.

Dipole moment: (35.849523, 24.902902, -0.924597) |e|*Ang

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

Kinetic:       -613.550697
Potential:     +460.160575
External:        +0.000000
XC:            -123.416919
Entropy (-ST):   -0.545704
Local:          +10.928318
--------------------------
Free energy:   -266.424427
Extrapolated:  -266.151575

Fermi level: -3.08165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35733    0.23507
  0   295     -3.26001    0.21403
  0   296     -3.21690    0.19863
  0   297     -3.10796    0.14135

  1   294     -3.47000    0.24496
  1   295     -3.35435    0.23465
  1   296     -3.31288    0.22747
  1   297     -3.19732    0.19019



Forces in eV/Ang:
  0 Cu   -0.00237    0.00620    0.04578
  1 Cu    0.00583   -0.00509    0.04791
  2 Cu   -0.00210   -0.00432    0.04034
  3 Cu   -0.00053   -0.00449    0.05155
  4 Cu   -0.00041    0.00448    0.00086
  5 Cu   -0.00196    0.02733   -0.03126
  6 Cu    0.00052   -0.00632   -0.01817
  7 Cu    0.01119    0.02523   -0.01170
  8 Cu    0.00625    0.00373    0.00490
  9 Cu    0.00052    0.00113    0.00075
 10 Cu   -0.00048    0.00011   -0.00525
 11 Cu    0.00076    0.00291   -0.00190
 12 Cu    0.01060    0.00906   -0.01421
 13 Cu    0.00024    0.00440    0.00194
 14 Cu   -0.00093    0.03685   -0.00522
 15 Cu    0.01907    0.01382    0.02227
 16 Cu   -0.00111    0.00492    0.04598
 17 Cu    0.00418    0.00556    0.04192
 18 Cu   -0.00087    0.00535    0.04629
 19 Cu    0.00803   -0.00246    0.03909
 20 Cu   -0.00281    0.00114   -0.01329
 21 Cu   -0.01137    0.03001   -0.01814
 22 Cu   -0.00914    0.02371   -0.00677
 23 Cu    0.00080   -0.00040    0.00575
 24 Cu    0.00074    0.00346   -0.00174
 25 Cu   -0.00055    0.00247    0.00073
 26 Cu    0.00144    0.00156   -0.00050
 27 Cu    0.00007    0.00964   -0.00673
 28 Cu    0.00095    0.00513   -0.00820
 29 Cu    0.00404    0.00859   -0.00652
 30 Cu    0.00589    0.00092    0.04281
 31 Cu   -0.00376   -0.00549    0.03007
 32 Cu   -0.01201    0.04129    0.07753
 33 Cu   -0.00398    0.01342   -0.02700
 34 Cu   -0.00344    0.00402    0.00551
 35 Cu   -0.00120    0.00014   -0.00255
 36 Cu   -0.00535    0.00701   -0.01108
 37 Cu    0.00509    0.00227   -0.00837
 38 Cu    0.00376    0.01022    0.04035
 39 Cu   -0.01058   -0.00052    0.04006
 40 Cu   -0.00562    0.01330   -0.02970
 41 Cu    0.00511   -0.02575    0.01323
 42 Cu    0.01936    0.02258   -0.02641
 43 Cu   -0.00046    0.00234   -0.00100
 44 Cu   -0.00138    0.00249   -0.00242
 45 Cu    0.00032   -0.00307   -0.01089
 46 Cu   -0.00237    0.00695   -0.00940
 47 Cu    0.00289    0.00550   -0.00689
 48 H     0.01014   -0.01447   -0.00201
 49 H    -0.00089   -0.00429    0.03464
 50 H     0.01998   -0.03191    0.02069
 51 H     0.04236    0.03924    0.05999
 52 H     0.00777   -0.32996   -0.41385
 53 H    -0.00022    0.00630    0.00432
 54 H    -0.00572    0.00278    0.00001
 55 H     0.01570   -0.02424    0.00804
 56 H     0.00589    0.06017    0.03104
 57 H    -0.00180    0.00686    0.00671
 58 H    -0.00595   -0.00718   -0.00166
 59 H    -0.00906   -0.00465    0.00232
 60 H    -0.00895   -0.00190    0.01776
 61 H    -0.00616   -0.01487    0.00745
 62 H    -0.00387   -0.01287    0.00721
 63 H    -0.00873   -0.03236    0.02398
 64 H    -0.00081   -0.01801    0.00482
 65 O    -0.00066    0.00627   -0.03420
 66 O     0.03126    0.08509    0.08383
 67 O    -0.00586   -0.00972   -0.00024
 68 O     0.01983   -0.04061    0.02337
 69 O     0.00821   -0.00082   -0.01204
 70 O     0.00845   -0.00850   -0.02529
 71 O    -0.04070    0.01532    0.03932
 72 O     0.01445   -0.04140   -0.01217

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176939    1.508430   14.208819    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449322    3.721942   14.196637    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734776    1.503156   14.206299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019395    3.721287   14.199404    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318337    4.486718   16.291390    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988469    2.292324   16.414504    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733024    4.478457   16.352460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459488    2.270143   16.357666    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733190    5.933593   14.218754    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019312    8.177743   14.191520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300932    5.947516   14.201435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585324    8.180021   14.191825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589579    6.717772   16.289565    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293861    8.948637   16.296040    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020568    6.715373   16.283884    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281984    1.509051   14.222461    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583585    3.719781   14.190425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146685    4.486169   16.266513    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587802    2.252856   16.284787    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164245    5.951068   14.190510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447312    8.177499   14.185727    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730112    8.924713   16.272950    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441379    6.706967   16.281709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164119    8.938178   16.276537    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289901    1.245463   20.078243    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166315    2.109918   19.058794    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847893    2.117252   20.848589    ( 0.0000,  0.0000,  0.0000)
  51 H      2.952813    4.111213   19.606217    ( 0.0000,  0.0000,  0.0000)
  52 H      3.968494    3.307689   17.547366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746158    3.566229   20.067230    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947274    4.740575   19.055125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510507    1.283590   20.758651    ( 0.0000,  0.0000,  0.0000)
  56 H      4.278163    3.286264   19.988119    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418692    5.845386   20.839104    ( 0.0000,  0.0000,  0.0000)
  58 H      6.678842    6.542401   20.950281    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811428    8.681166   20.057622    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003374    8.765137   19.027667    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597687    7.850130   20.432831    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968436    8.477623   18.990498    ( 0.0000,  0.0000,  0.0000)
  63 H      4.638273    5.545569   20.265431    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520167    7.112494   20.534643    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490544    2.129710   19.993690    ( 0.0000,  0.0000,  0.0000)
  66 O      3.928887    4.038602   19.370968    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092821    8.677103   19.951948    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870380    2.175445   21.035072    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030712    6.708693   21.058900    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827318    8.693307   19.997149    ( 0.0000,  0.0000,  0.0000)
  71 O      1.244056    4.444968   19.951933    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009580    6.289948   20.819557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:37  -5.08   +inf  -266.152161    3             
iter:   2  10:47:40  -5.75  -3.77  -266.151831    2             
iter:   3  10:48:44  -6.57  -3.87  -266.151523    2             
iter:   4  10:49:47  -6.42  -4.24  -266.151482    2             
iter:   5  10:50:51  -6.72  -4.37  -266.151504    2             
iter:   6  10:51:54  -7.21  -4.58  -266.151485    2             
iter:   7  10:52:57  -6.64  -4.68  -266.151461    2             
iter:   8  10:54:01  -7.96  -4.81  -266.151458    2             

Converged after 8 iterations.

Dipole moment: (35.859564, 24.900848, -0.925543) |e|*Ang

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

Kinetic:       -613.500442
Potential:     +460.123197
External:        +0.000000
XC:            -123.432434
Entropy (-ST):   -0.545736
Local:          +10.931090
--------------------------
Free energy:   -266.424326
Extrapolated:  -266.151458

Fermi level: -3.08163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35750    0.23510
  0   295     -3.25985    0.21399
  0   296     -3.21684    0.19862
  0   297     -3.10791    0.14133

  1   294     -3.46993    0.24496
  1   295     -3.35440    0.23466
  1   296     -3.31287    0.22747
  1   297     -3.19731    0.19019



Forces in eV/Ang:
  0 Cu   -0.00235    0.00626    0.04905
  1 Cu    0.00551   -0.00465    0.05064
  2 Cu   -0.00154   -0.00413    0.04370
  3 Cu   -0.00016   -0.00411    0.05402
  4 Cu   -0.00018    0.00391   -0.00128
  5 Cu   -0.00160    0.02665   -0.03188
  6 Cu    0.00107   -0.00651   -0.01906
  7 Cu    0.01138    0.02452   -0.01192
  8 Cu    0.00643    0.00427    0.00563
  9 Cu   -0.00110    0.00028    0.00230
 10 Cu   -0.00117   -0.00097   -0.00449
 11 Cu    0.00153    0.00305   -0.00181
 12 Cu    0.01187    0.00856   -0.01081
 13 Cu   -0.00056    0.00436    0.00445
 14 Cu   -0.00199    0.03595    0.00052
 15 Cu    0.01690    0.01349    0.02722
 16 Cu   -0.00129    0.00478    0.04896
 17 Cu    0.00425    0.00491    0.04540
 18 Cu   -0.00087    0.00517    0.04836
 19 Cu    0.00764   -0.00291    0.04249
 20 Cu   -0.00305    0.00115   -0.01263
 21 Cu   -0.01042    0.03075   -0.01927
 22 Cu   -0.00958    0.02379   -0.00706
 23 Cu    0.00116    0.00065    0.00541
 24 Cu    0.00067    0.00327   -0.00261
 25 Cu    0.00003    0.00306   -0.00015
 26 Cu    0.00065    0.00150   -0.00174
 27 Cu   -0.00017    0.00886   -0.00337
 28 Cu    0.00037    0.00479   -0.00659
 29 Cu    0.00390    0.00894   -0.00327
 30 Cu    0.00531    0.00121    0.04655
 31 Cu   -0.00381   -0.00470    0.03332
 32 Cu   -0.01274    0.04087    0.07742
 33 Cu   -0.00493    0.01359   -0.02796
 34 Cu   -0.00292    0.00343    0.00472
 35 Cu   -0.00017    0.00032   -0.00204
 36 Cu   -0.00501    0.00525   -0.00547
 37 Cu    0.00845    0.00303   -0.00733
 38 Cu    0.00396    0.01014    0.04304
 39 Cu   -0.01026   -0.00106    0.04286
 40 Cu   -0.00597    0.01332   -0.02977
 41 Cu    0.00552   -0.02503    0.01288
 42 Cu    0.01870    0.02314   -0.02797
 43 Cu   -0.00148    0.00176   -0.00134
 44 Cu   -0.00045    0.00294   -0.00249
 45 Cu   -0.00043   -0.00240   -0.00901
 46 Cu   -0.00194    0.00703   -0.00505
 47 Cu    0.00442    0.00738   -0.00378
 48 H     0.00820   -0.01234   -0.00313
 49 H    -0.00655   -0.00462    0.01310
 50 H     0.02315   -0.03330    0.02135
 51 H     0.04809    0.04030    0.06379
 52 H     0.00759   -0.32763   -0.41306
 53 H    -0.00297    0.00893    0.00433
 54 H    -0.00404    0.00124    0.00430
 55 H     0.01787   -0.02181    0.01020
 56 H     0.00508    0.06023    0.03536
 57 H    -0.00027    0.00506    0.00531
 58 H    -0.00456   -0.00587   -0.00195
 59 H    -0.00489   -0.00373    0.00113
 60 H    -0.00519   -0.00080   -0.00886
 61 H    -0.00609   -0.01413    0.00737
 62 H    -0.00429   -0.01333    0.00037
 63 H    -0.01530   -0.04527    0.01531
 64 H     0.00570   -0.02894    0.00854
 65 O     0.01323    0.00085   -0.00641
 66 O     0.03302    0.08241    0.07207
 67 O    -0.00434   -0.00841    0.00826
 68 O     0.01699   -0.04480    0.02364
 69 O     0.00266    0.00363   -0.00893
 70 O    -0.00343   -0.01276    0.00679
 71 O    -0.03601    0.01162    0.02751
 72 O     0.01545   -0.01108   -0.00428

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176703    1.508320   14.208685    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449183    3.721933   14.196496    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734701    1.503075   14.206189    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019389    3.721272   14.199270    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318211    4.486683   16.291220    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988208    2.292211   16.414123    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732736    4.478264   16.351883    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459249    2.269999   16.357074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733133    5.933696   14.218633    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019214    8.177729   14.191537    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300855    5.947501   14.201444    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585208    8.179960   14.191854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589402    6.717679   16.289434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293674    8.948583   16.295932    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020380    6.715411   16.283658    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281949    1.508977   14.222466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583445    3.719742   14.190429    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146598    4.486037   16.266432    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587666    2.252782   16.284738    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164108    5.951074   14.190447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447206    8.177502   14.185750    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729923    8.924731   16.272884    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441281    6.706906   16.281506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163921    8.938051   16.276428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290228    1.245195   20.078422    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166958    2.110423   19.059662    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849607    2.116049   20.848551    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956738    4.110116   19.604135    ( 0.0000,  0.0000,  0.0000)
  52 H      3.971397    3.308625   17.547579    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750297    3.565849   20.067119    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950090    4.740757   19.055648    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511602    1.282783   20.758270    ( 0.0000,  0.0000,  0.0000)
  56 H      4.281483    3.284499   19.987870    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419545    5.843651   20.839835    ( 0.0000,  0.0000,  0.0000)
  58 H      6.679106    6.539695   20.950139    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811630    8.680418   20.058009    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003455    8.765146   19.027945    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598071    7.849330   20.432756    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968321    8.476634   18.990604    ( 0.0000,  0.0000,  0.0000)
  63 H      4.639021    5.544085   20.264549    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520671    7.110969   20.534813    ( 0.0000,  0.0000,  0.0000)
  65 O      7.491473    2.130215   19.993559    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933390    4.038506   19.371317    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092631    8.676439   19.952215    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871774    2.174076   21.034956    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030322    6.706649   21.058265    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827678    8.692951   19.997462    ( 0.0000,  0.0000,  0.0000)
  71 O      1.246799    4.444917   19.952962    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009646    6.288258   20.819679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:10  -4.77   +inf  -266.153429    3             
iter:   2  10:59:13  -5.41  -3.62  -266.152440    3             
iter:   3  11:00:16  -6.01  -3.71  -266.151586    2             
iter:   4  11:01:19  -5.91  -4.05  -266.151340    3             
iter:   5  11:02:23  -6.10  -4.26  -266.151409    2             
iter:   6  11:03:26  -6.78  -4.31  -266.151340    2             
iter:   7  11:04:29  -6.49  -4.56  -266.151336    2             
iter:   8  11:05:33  -7.83  -4.74  -266.151333    2             

Converged after 8 iterations.

Dipole moment: (35.861607, 24.897172, -0.925012) |e|*Ang

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

Kinetic:       -613.432020
Potential:     +460.064506
External:        +0.000000
XC:            -123.440974
Entropy (-ST):   -0.545708
Local:          +10.930010
--------------------------
Free energy:   -266.424187
Extrapolated:  -266.151333

Fermi level: -3.08215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35799    0.23510
  0   295     -3.26040    0.21400
  0   296     -3.21734    0.19861
  0   297     -3.10836    0.14129

  1   294     -3.47049    0.24496
  1   295     -3.35496    0.23466
  1   296     -3.31339    0.22747
  1   297     -3.19779    0.19017



Forces in eV/Ang:
  0 Cu   -0.00241    0.00610    0.04478
  1 Cu    0.00600   -0.00525    0.04706
  2 Cu   -0.00232   -0.00444    0.03929
  3 Cu   -0.00069   -0.00465    0.05069
  4 Cu   -0.00063    0.00450    0.00011
  5 Cu   -0.00211    0.02719   -0.03186
  6 Cu    0.00052   -0.00658   -0.01872
  7 Cu    0.01122    0.02526   -0.01209
  8 Cu    0.00705    0.00418    0.00444
  9 Cu    0.00115    0.00093   -0.00003
 10 Cu   -0.00050    0.00107   -0.00568
 11 Cu   -0.00013    0.00257   -0.00288
 12 Cu    0.01022    0.00900   -0.01340
 13 Cu   -0.00013    0.00539    0.00236
 14 Cu   -0.00046    0.03425   -0.00068
 15 Cu    0.01817    0.01339    0.02407
 16 Cu   -0.00101    0.00499    0.04520
 17 Cu    0.00420    0.00584    0.04080
 18 Cu   -0.00089    0.00547    0.04568
 19 Cu    0.00815   -0.00231    0.03814
 20 Cu   -0.00279    0.00111   -0.01371
 21 Cu   -0.01150    0.03008   -0.01884
 22 Cu   -0.00924    0.02359   -0.00725
 23 Cu    0.00035   -0.00168    0.00430
 24 Cu    0.00091    0.00392   -0.00306
 25 Cu   -0.00056    0.00227   -0.00055
 26 Cu    0.00167    0.00188   -0.00160
 27 Cu    0.00093    0.00968   -0.00407
 28 Cu    0.00170    0.00471   -0.00858
 29 Cu    0.00456    0.00841   -0.00514
 30 Cu    0.00616    0.00079    0.04178
 31 Cu   -0.00376   -0.00580    0.02919
 32 Cu   -0.01227    0.04090    0.07670
 33 Cu   -0.00413    0.01351   -0.02755
 34 Cu   -0.00393    0.00435    0.00471
 35 Cu   -0.00074    0.00015   -0.00337
 36 Cu   -0.00509    0.00764   -0.00741
 37 Cu    0.00614    0.00200   -0.01220
 38 Cu    0.00370    0.01034    0.03954
 39 Cu   -0.01072   -0.00031    0.03922
 40 Cu   -0.00571    0.01340   -0.03023
 41 Cu    0.00475   -0.02551    0.01261
 42 Cu    0.01927    0.02264   -0.02697
 43 Cu    0.00011    0.00184   -0.00171
 44 Cu   -0.00153    0.00238   -0.00394
 45 Cu    0.00014   -0.00282   -0.01073
 46 Cu   -0.00347    0.00635   -0.00703
 47 Cu    0.00288    0.00569   -0.00558
 48 H     0.00130   -0.00142   -0.00521
 49 H    -0.01747   -0.00505   -0.02141
 50 H     0.01361   -0.03423    0.02317
 51 H     0.05038    0.04217    0.06920
 52 H     0.00953   -0.32552   -0.41271
 53 H    -0.01253   -0.00208    0.00774
 54 H     0.00362   -0.00459    0.02521
 55 H     0.01490   -0.03531    0.00706
 56 H     0.00332    0.06891    0.03367
 57 H     0.00634   -0.00669    0.00188
 58 H     0.00083   -0.00426   -0.00189
 59 H     0.00244   -0.00326    0.00063
 60 H    -0.00558   -0.00172   -0.00825
 61 H    -0.00811   -0.01725    0.00947
 62 H    -0.00291   -0.01107    0.00862
 63 H    -0.01383   -0.04435    0.01779
 64 H     0.00532   -0.02875    0.00802
 65 O     0.03346   -0.01606    0.03219
 66 O     0.04075    0.06857    0.07140
 67 O    -0.00352   -0.00697   -0.00375
 68 O     0.03413   -0.02972    0.02508
 69 O    -0.01272    0.01464   -0.00247
 70 O    -0.01324   -0.01382    0.00171
 71 O    -0.02324    0.02713   -0.00310
 72 O     0.01734   -0.01601   -0.00549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176456    1.508208   14.208502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449075    3.721935   14.196321    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734622    1.503055   14.206061    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019329    3.721246   14.199176    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318007    4.486647   16.290928    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987847    2.292145   16.413718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732426    4.477894   16.351379    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459005    2.269829   16.356436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733049    5.933722   14.218491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019102    8.177722   14.191535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300746    5.947471   14.201448    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585091    8.179912   14.191887    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589217    6.717629   16.289243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293485    8.948524   16.295685    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020184    6.715468   16.283325    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281866    1.508932   14.222487    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583271    3.719712   14.190403    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146485    4.485935   16.266340    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587459    2.252663   16.284433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163978    5.951075   14.190365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447057    8.177480   14.185726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729705    8.924742   16.272695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441109    6.706840   16.281207    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163649    8.937884   16.276203    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290327    1.245022   20.078482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167709    2.111012   19.059195    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851536    2.114260   20.848712    ( 0.0000,  0.0000,  0.0000)
  51 H      2.961736    4.109202   19.602397    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975057    3.309849   17.548050    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754480    3.565200   20.066971    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953806    4.740615   19.056786    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512853    1.281295   20.757803    ( 0.0000,  0.0000,  0.0000)
  56 H      4.285279    3.282617   19.987854    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420733    5.841255   20.840517    ( 0.0000,  0.0000,  0.0000)
  58 H      6.679622    6.536505   20.949960    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812063    8.679658   20.058339    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003396    8.764971   19.027739    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598523    7.848313   20.432736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968220    8.475598   18.990884    ( 0.0000,  0.0000,  0.0000)
  63 H      4.639838    5.542155   20.263585    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521336    7.109037   20.535091    ( 0.0000,  0.0000,  0.0000)
  65 O      7.493349    2.130223   19.994668    ( 0.0000,  0.0000,  0.0000)
  66 O      3.939027    4.038174   19.371872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092396    8.675748   19.952302    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873972    2.172621   21.034948    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030335    6.704615   21.057685    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827677    8.692446   19.997863    ( 0.0000,  0.0000,  0.0000)
  71 O      1.249869    4.445385   19.953380    ( 0.0000,  0.0000,  0.0000)
  72 O      5.009814    6.286478   20.819951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:32  -4.76   +inf  -266.152127    3             
iter:   2  11:08:35  -5.84  -3.72  -266.151510    3             
iter:   3  11:09:38  -6.38  -3.88  -266.151327    2             
iter:   4  11:10:42  -6.14  -3.98  -266.151186    3             
iter:   5  11:11:45  -6.04  -4.16  -266.151292    2             
iter:   6  11:12:49  -6.79  -4.33  -266.151231    2             
iter:   7  11:13:52  -6.28  -4.38  -266.151164    2             
iter:   8  11:14:55  -7.09  -4.59  -266.151162    2             
iter:   9  11:15:59  -7.27  -4.74  -266.151152    2             
iter:  10  11:17:02  -7.65  -4.82  -266.151170    2             

Converged after 10 iterations.

Dipole moment: (35.897128, 24.896387, -0.927277) |e|*Ang

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

Kinetic:       -613.494900
Potential:     +460.116652
External:        +0.000000
XC:            -123.427459
Entropy (-ST):   -0.545708
Local:          +10.927391
--------------------------
Free energy:   -266.424024
Extrapolated:  -266.151170

Fermi level: -3.08336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35931    0.23511
  0   295     -3.26147    0.21396
  0   296     -3.21850    0.19859
  0   297     -3.10944    0.14121

  1   294     -3.47175    0.24496
  1   295     -3.35620    0.23467
  1   296     -3.31456    0.22747
  1   297     -3.19903    0.19018



Forces in eV/Ang:
  0 Cu   -0.00251    0.00605    0.04616
  1 Cu    0.00597   -0.00532    0.04853
  2 Cu   -0.00230   -0.00454    0.04072
  3 Cu   -0.00068   -0.00474    0.05231
  4 Cu   -0.00069    0.00447    0.00069
  5 Cu   -0.00213    0.02704   -0.03104
  6 Cu    0.00046   -0.00675   -0.01800
  7 Cu    0.01123    0.02518   -0.01124
  8 Cu    0.00766    0.00472    0.00511
  9 Cu    0.00076    0.00070    0.00098
 10 Cu   -0.00111    0.00111   -0.00495
 11 Cu   -0.00059    0.00270   -0.00258
 12 Cu    0.00946    0.00831   -0.01088
 13 Cu    0.00273    0.00557    0.00500
 14 Cu    0.00072    0.03606    0.00003
 15 Cu    0.01554    0.01204    0.02368
 16 Cu   -0.00100    0.00509    0.04666
 17 Cu    0.00432    0.00594    0.04217
 18 Cu   -0.00095    0.00556    0.04721
 19 Cu    0.00812   -0.00226    0.03959
 20 Cu   -0.00277    0.00110   -0.01279
 21 Cu   -0.01148    0.03011   -0.01814
 22 Cu   -0.00937    0.02356   -0.00645
 23 Cu    0.00012   -0.00199    0.00499
 24 Cu    0.00053    0.00377   -0.00304
 25 Cu   -0.00065    0.00219   -0.00037
 26 Cu    0.00156    0.00184   -0.00177
 27 Cu    0.00065    0.00932   -0.00348
 28 Cu    0.00137    0.00498   -0.00524
 29 Cu    0.00396    0.00739   -0.00264
 30 Cu    0.00624    0.00077    0.04316
 31 Cu   -0.00373   -0.00589    0.03069
 32 Cu   -0.01252    0.04061    0.07716
 33 Cu   -0.00428    0.01358   -0.02676
 34 Cu   -0.00408    0.00443    0.00434
 35 Cu    0.00010    0.00018   -0.00264
 36 Cu   -0.00538    0.00738   -0.00929
 37 Cu    0.00607    0.00234   -0.00646
 38 Cu    0.00376    0.01048    0.04108
 39 Cu   -0.01079   -0.00024    0.04064
 40 Cu   -0.00587    0.01349   -0.02949
 41 Cu    0.00463   -0.02538    0.01325
 42 Cu    0.01916    0.02271   -0.02632
 43 Cu    0.00027    0.00109   -0.00066
 44 Cu   -0.00109    0.00250   -0.00336
 45 Cu    0.00008   -0.00354   -0.00916
 46 Cu   -0.00275    0.00603   -0.00586
 47 Cu    0.00329    0.00609   -0.00403
 48 H     0.01481   -0.02292   -0.00250
 49 H     0.00903   -0.00302    0.05339
 50 H     0.02422   -0.03519    0.02066
 51 H     0.05398    0.04500    0.07372
 52 H     0.01024   -0.32294   -0.41148
 53 H    -0.01117    0.01149    0.00882
 54 H    -0.01217    0.00975   -0.01499
 55 H     0.02245   -0.01966    0.01299
 56 H     0.00489    0.07199    0.03669
 57 H    -0.00400    0.01564    0.00552
 58 H    -0.01173   -0.00121   -0.00319
 59 H    -0.01148   -0.00196    0.00182
 60 H    -0.00998   -0.00412    0.01754
 61 H    -0.00906   -0.01425    0.00837
 62 H    -0.00362   -0.01091    0.00369
 63 H    -0.00707   -0.03060    0.02983
 64 H    -0.00034   -0.01847    0.00473
 65 O    -0.01410    0.01093   -0.06332
 66 O     0.03428    0.06352    0.06255
 67 O    -0.00195   -0.01233    0.00319
 68 O     0.01149   -0.04920    0.01879
 69 O     0.01576   -0.00906   -0.00312
 70 O     0.01102   -0.00968   -0.02997
 71 O    -0.01074   -0.01116    0.04224
 72 O     0.01509   -0.04409   -0.01493

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176225    1.508122   14.208301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448982    3.721939   14.196159    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734513    1.503102   14.205949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019193    3.721215   14.199142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317691    4.486588   16.290626    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987491    2.292149   16.413437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732145    4.477433   16.351017    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458644    2.269584   16.355762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732924    5.933651   14.218361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018956    8.177717   14.191516    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300599    5.947423   14.201459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584966    8.179879   14.191919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589013    6.717612   16.289023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293278    8.948476   16.295440    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019955    6.715507   16.282999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281722    1.508924   14.222515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583094    3.719697   14.190377    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146327    4.485860   16.266171    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587171    2.252515   16.284105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163863    5.951039   14.190312    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446879    8.177437   14.185678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729452    8.924717   16.272453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440886    6.706757   16.280872    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163317    8.937697   16.275933    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290754    1.244048   20.078524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169697    2.111762   19.060399    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854088    2.111775   20.848969    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967985    4.108614   19.601317    ( 0.0000,  0.0000,  0.0000)
  52 H      3.979593    3.311347   17.548724    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758682    3.564808   20.066823    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957797    4.740686   19.056906    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514570    1.279670   20.757470    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289602    3.280782   19.988234    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421825    5.839093   20.841271    ( 0.0000,  0.0000,  0.0000)
  58 H      6.679884    6.532953   20.949694    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812148    8.678933   20.058654    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002982    8.764475   19.028122    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598992    7.847174   20.432741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968100    8.474511   18.991161    ( 0.0000,  0.0000,  0.0000)
  63 H      4.641014    5.540359   20.263085    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521914    7.107131   20.535332    ( 0.0000,  0.0000,  0.0000)
  65 O      7.494243    2.130805   19.993121    ( 0.0000,  0.0000,  0.0000)
  66 O      3.945518    4.037375   19.372286    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092177    8.674792   19.952467    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876078    2.170240   21.034794    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029596    6.701612   21.057152    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828302    8.691946   19.996975    ( 0.0000,  0.0000,  0.0000)
  71 O      1.253713    4.444830   19.954997    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010006    6.283364   20.819955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:43  -4.70   +inf  -266.151491    2             
iter:   2  11:19:46  -6.01  -3.87  -266.151343    2             
iter:   3  11:20:50  -6.57  -3.88  -266.151211    2             
iter:   4  11:21:53  -5.62  -3.99  -266.151176    2             
iter:   5  11:22:56  -6.54  -4.15  -266.151047    2             
iter:   6  11:24:00  -6.40  -4.36  -266.151015    2             
iter:   7  11:25:03  -6.67  -4.47  -266.151010    2             
iter:   8  11:26:06  -7.05  -4.64  -266.150992    2             
iter:   9  11:27:10  -7.60  -4.76  -266.150994    2             

Converged after 9 iterations.

Dipole moment: (35.884773, 24.898014, -0.926977) |e|*Ang

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

Kinetic:       -613.387659
Potential:     +460.040579
External:        +0.000000
XC:            -123.462687
Entropy (-ST):   -0.545740
Local:          +10.931643
--------------------------
Free energy:   -266.423864
Extrapolated:  -266.150994

Fermi level: -3.08282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35900    0.23514
  0   295     -3.26075    0.21390
  0   296     -3.21790    0.19856
  0   297     -3.10877    0.14113

  1   294     -3.47131    0.24497
  1   295     -3.35572    0.23468
  1   296     -3.31398    0.22746
  1   297     -3.19852    0.19020



Forces in eV/Ang:
  0 Cu   -0.00263    0.00613    0.04751
  1 Cu    0.00560   -0.00493    0.04941
  2 Cu   -0.00180   -0.00442    0.04217
  3 Cu   -0.00036   -0.00439    0.05309
  4 Cu   -0.00066    0.00433   -0.00092
  5 Cu   -0.00183    0.02665   -0.03170
  6 Cu    0.00066   -0.00668   -0.01851
  7 Cu    0.01112    0.02483   -0.01156
  8 Cu    0.00779    0.00488    0.00544
  9 Cu   -0.00042    0.00023    0.00167
 10 Cu   -0.00136   -0.00017   -0.00429
 11 Cu    0.00053    0.00296   -0.00324
 12 Cu    0.01012    0.00723   -0.00825
 13 Cu    0.00451    0.00401    0.00536
 14 Cu    0.00143    0.03720    0.00120
 15 Cu    0.01304    0.00977    0.02518
 16 Cu   -0.00115    0.00495    0.04790
 17 Cu    0.00451    0.00543    0.04369
 18 Cu   -0.00110    0.00540    0.04793
 19 Cu    0.00766   -0.00265    0.04103
 20 Cu   -0.00295    0.00085   -0.01230
 21 Cu   -0.01105    0.03041   -0.01870
 22 Cu   -0.00958    0.02357   -0.00670
 23 Cu    0.00071   -0.00083    0.00498
 24 Cu    0.00036    0.00342   -0.00335
 25 Cu   -0.00023    0.00257   -0.00121
 26 Cu    0.00098    0.00156   -0.00301
 27 Cu   -0.00054    0.00902   -0.00056
 28 Cu    0.00041    0.00561   -0.00364
 29 Cu    0.00393    0.00776   -0.00064
 30 Cu    0.00586    0.00102    0.04479
 31 Cu   -0.00369   -0.00531    0.03201
 32 Cu   -0.01300    0.04039    0.07702
 33 Cu   -0.00479    0.01397   -0.02756
 34 Cu   -0.00390    0.00409    0.00413
 35 Cu    0.00029    0.00041   -0.00244
 36 Cu   -0.00666    0.00564   -0.00487
 37 Cu    0.00721    0.00244   -0.00800
 38 Cu    0.00408    0.01044    0.04203
 39 Cu   -0.01053   -0.00069    0.04181
 40 Cu   -0.00607    0.01328   -0.02960
 41 Cu    0.00468   -0.02514    0.01293
 42 Cu    0.01868    0.02299   -0.02745
 43 Cu   -0.00066    0.00094   -0.00166
 44 Cu   -0.00017    0.00268   -0.00363
 45 Cu    0.00053   -0.00272   -0.00852
 46 Cu   -0.00136    0.00678   -0.00332
 47 Cu    0.00404    0.00801   -0.00148
 48 H    -0.00501    0.01353   -0.00878
 49 H    -0.03225   -0.00591   -0.06705
 50 H     0.00987   -0.03431    0.02184
 51 H     0.05313    0.04616    0.07472
 52 H     0.01123   -0.31994   -0.41020
 53 H    -0.01965   -0.00139    0.01280
 54 H     0.00874   -0.00796    0.04270
 55 H     0.01740   -0.03713    0.00804
 56 H     0.01048    0.06957    0.03930
 57 H     0.01094   -0.01281   -0.00283
 58 H     0.00556    0.00182   -0.00164
 59 H     0.01211   -0.00175   -0.00071
 60 H     0.00087   -0.00052   -0.04454
 61 H    -0.01030   -0.01709    0.00922
 62 H    -0.00414   -0.01189   -0.00148
 63 H    -0.02188   -0.06440    0.00436
 64 H     0.01527   -0.04518    0.01266
 65 O     0.06033   -0.03278    0.08982
 66 O     0.02774    0.06193    0.05377
 67 O    -0.00033   -0.00792    0.01030
 68 O     0.03449   -0.03085    0.02690
 69 O    -0.02628    0.02268    0.00563
 70 O    -0.03060   -0.02127    0.04714
 71 O    -0.01669    0.01989   -0.03930
 72 O     0.01946    0.02977    0.00698

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176020    1.508074   14.208105    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448851    3.721926   14.196055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734358    1.503164   14.205892    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019023    3.721194   14.199152    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317282    4.486460   16.290454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987219    2.292176   16.413351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731931    4.476961   16.350899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458041    2.269162   16.355150    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732782    5.933531   14.218258    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018769    8.177699   14.191472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300429    5.947375   14.201445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584808    8.179852   14.191901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588729    6.717623   16.288920    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293006    8.948477   16.295289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019687    6.715546   16.282794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281517    1.508944   14.222550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582924    3.719708   14.190367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146058    4.485742   16.266138    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586849    2.252348   16.283705    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163719    5.950960   14.190251    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446710    8.177384   14.185600    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729178    8.924691   16.272192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440667    6.706692   16.280634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162952    8.937583   16.275748    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290650    1.243858   20.078257    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171154    2.112539   19.057938    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856627    2.108550   20.849373    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975492    4.108431   19.601093    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985161    3.313076   17.549478    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762446    3.564110   20.066847    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962970    4.740163   19.058484    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516557    1.277071   20.757053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.294690    3.278941   19.989180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423474    5.835897   20.841694    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680659    6.529174   20.949414    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812920    8.678241   20.058832    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002679    8.763780   19.026258    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599409    7.845762   20.432822    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967927    8.473305   18.991182    ( 0.0000,  0.0000,  0.0000)
  63 H      4.641860    5.537107   20.261893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523125    7.103987   20.535902    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497439    2.130002   19.995643    ( 0.0000,  0.0000,  0.0000)
  66 O      3.952543    4.036001   19.372129    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092052    8.673727   19.953069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879054    2.167613   21.034847    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029959    6.699018   21.057090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827687    8.690895   19.998266    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258052    4.444531   19.954236    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010429    6.282271   20.820679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:15  -4.38   +inf  -266.157895    3             
iter:   2  11:32:18  -4.65  -3.24  -266.155614    3             
iter:   3  11:33:21  -5.46  -3.33  -266.151107    2             
iter:   4  11:34:24  -5.82  -3.80  -266.150798    3             
iter:   5  11:35:28  -5.81  -3.94  -266.150843    2             
iter:   6  11:36:31  -6.45  -3.99  -266.150728    2             
iter:   7  11:37:35  -6.14  -4.25  -266.150640    2             
iter:   8  11:38:38  -7.32  -4.40  -266.150627    2             
iter:   9  11:39:41  -6.59  -4.39  -266.150639    2             
iter:  10  11:40:45  -7.54  -4.76  -266.150625    2             

Converged after 10 iterations.

Dipole moment: (35.953938, 24.896738, -0.928741) |e|*Ang

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

Kinetic:       -613.511327
Potential:     +460.124126
External:        +0.000000
XC:            -123.413302
Entropy (-ST):   -0.545771
Local:          +10.922762
--------------------------
Free energy:   -266.423510
Extrapolated:  -266.150625

Fermi level: -3.08491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36119    0.23516
  0   295     -3.26276    0.21388
  0   296     -3.22008    0.19860
  0   297     -3.11077    0.14107

  1   294     -3.47358    0.24497
  1   295     -3.35781    0.23468
  1   296     -3.31604    0.22745
  1   297     -3.20052    0.19016



Forces in eV/Ang:
  0 Cu   -0.00250    0.00620    0.04578
  1 Cu    0.00576   -0.00504    0.04774
  2 Cu   -0.00202   -0.00436    0.04051
  3 Cu   -0.00036   -0.00449    0.05147
  4 Cu   -0.00068    0.00410   -0.00258
  5 Cu   -0.00180    0.02675   -0.03327
  6 Cu    0.00060   -0.00712   -0.02020
  7 Cu    0.01117    0.02491   -0.01314
  8 Cu    0.00790    0.00465    0.00413
  9 Cu   -0.00039   -0.00012    0.00215
 10 Cu   -0.00156   -0.00030   -0.00544
 11 Cu    0.00035    0.00266   -0.00516
 12 Cu    0.00985    0.00919   -0.01060
 13 Cu    0.00331    0.00708    0.00186
 14 Cu    0.00030    0.03860   -0.00267
 15 Cu    0.01284    0.01197    0.01849
 16 Cu   -0.00112    0.00484    0.04614
 17 Cu    0.00435    0.00556    0.04185
 18 Cu   -0.00096    0.00529    0.04615
 19 Cu    0.00782   -0.00257    0.03928
 20 Cu   -0.00316    0.00115   -0.01399
 21 Cu   -0.01103    0.03036   -0.02061
 22 Cu   -0.00988    0.02346   -0.00853
 23 Cu    0.00045   -0.00074    0.00510
 24 Cu    0.00060    0.00360   -0.00503
 25 Cu   -0.00003    0.00279   -0.00141
 26 Cu    0.00122    0.00174   -0.00415
 27 Cu    0.00118    0.00667   -0.00467
 28 Cu    0.00095    0.00326   -0.00853
 29 Cu    0.00334    0.00483   -0.00317
 30 Cu    0.00596    0.00106    0.04316
 31 Cu   -0.00383   -0.00550    0.03031
 32 Cu   -0.01343    0.04040    0.07545
 33 Cu   -0.00506    0.01376   -0.02911
 34 Cu   -0.00385    0.00373    0.00132
 35 Cu    0.00031    0.00013   -0.00355
 36 Cu   -0.00492    0.00779   -0.01191
 37 Cu    0.00891    0.00470   -0.00856
 38 Cu    0.00392    0.01034    0.04012
 39 Cu   -0.01051   -0.00058    0.04006
 40 Cu   -0.00634    0.01359   -0.03137
 41 Cu    0.00476   -0.02488    0.01129
 42 Cu    0.01867    0.02288   -0.02929
 43 Cu   -0.00058    0.00135   -0.00105
 44 Cu   -0.00056    0.00305   -0.00460
 45 Cu   -0.00084   -0.00423   -0.01140
 46 Cu   -0.00245    0.00358   -0.00546
 47 Cu    0.00501    0.00548   -0.00581
 48 H     0.03754   -0.05308    0.00272
 49 H     0.04083   -0.00129    0.14367
 50 H     0.02750   -0.03507    0.01849
 51 H     0.03825    0.04816    0.07586
 52 H     0.01250   -0.31711   -0.40862
 53 H    -0.00482    0.02149    0.01043
 54 H    -0.02271    0.02295   -0.05067
 55 H     0.02225   -0.02298    0.01283
 56 H     0.01502    0.07072    0.03614
 57 H    -0.01338    0.03471    0.00797
 58 H    -0.02342    0.00147   -0.00340
 59 H    -0.03720   -0.00254    0.00570
 60 H    -0.02231   -0.01096    0.09108
 61 H    -0.00997   -0.01268    0.00768
 62 H    -0.00052   -0.00704    0.02578
 63 H     0.01405    0.00613    0.05768
 64 H    -0.02301    0.01837   -0.00869
 65 O    -0.07057    0.04267   -0.16533
 66 O     0.04309    0.06737    0.06329
 67 O    -0.00577   -0.02591   -0.01974
 68 O     0.00598   -0.04668    0.02530
 69 O     0.03959   -0.03193   -0.00198
 70 O     0.05159   -0.00484   -0.11236
 71 O     0.00872   -0.04172    0.07248
 72 O     0.01861   -0.12294   -0.03197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176027    1.508080   14.208096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448844    3.721920   14.196073    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734347    1.503165   14.205894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019015    3.721194   14.199145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317262    4.486466   16.290460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987224    2.292211   16.413364    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731935    4.476980   16.350914    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457995    2.269151   16.355108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732777    5.933523   14.218267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018763    8.177699   14.191453    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300427    5.947378   14.201439    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584804    8.179855   14.191881    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588729    6.717609   16.288907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292998    8.948468   16.295265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019675    6.715520   16.282797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281506    1.508946   14.222528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582925    3.719710   14.190361    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146052    4.485754   16.266103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586858    2.252366   16.283688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163714    5.950956   14.190256    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446708    8.177386   14.185587    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729162    8.924678   16.272164    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440659    6.706667   16.280636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162955    8.937577   16.275727    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290926    1.243422   20.078299    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171691    2.112579   19.059098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856761    2.108403   20.849372    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975573    4.108524   19.601281    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985369    3.313096   17.549459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762472    3.564246   20.066860    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962900    4.740315   19.057941    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516641    1.276997   20.757077    ( 0.0000,  0.0000,  0.0000)
  56 H      4.294854    3.278959   19.989260    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423358    5.836126   20.841721    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680499    6.529139   20.949399    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812610    8.678237   20.058862    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002493    8.763647   19.027044    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599398    7.845748   20.432826    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967949    8.473324   18.991380    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642116    5.537469   20.262244    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522897    7.104327   20.535769    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496720    2.130399   19.994172    ( 0.0000,  0.0000,  0.0000)
  66 O      3.952756    4.035948   19.372113    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092022    8.673543   19.952882    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878962    2.167429   21.034873    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029586    6.698617   21.057117    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828177    8.690932   19.997258    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258351    4.444040   19.954754    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010465    6.281283   20.820459    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:47  -5.12   +inf  -266.155098    3             
iter:   2  11:43:51  -4.93  -3.42  -266.153843    2             
iter:   3  11:44:54  -5.81  -3.52  -266.151519    2             
iter:   4  11:45:57  -6.06  -4.13  -266.151313    3             
iter:   5  11:47:01  -7.16  -4.32  -266.151310    2             
iter:   6  11:48:04  -6.84  -4.28  -266.151303    2             
iter:   7  11:49:07  -7.29  -4.79  -266.151325    2             
iter:   8  11:50:11  -7.91  -4.70  -266.151323    2             

Converged after 8 iterations.

Dipole moment: (35.928879, 24.897246, -0.929573) |e|*Ang

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

Kinetic:       -613.499656
Potential:     +460.126540
External:        +0.000000
XC:            -123.437403
Entropy (-ST):   -0.545705
Local:          +10.932049
--------------------------
Free energy:   -266.424175
Extrapolated:  -266.151323

Fermi level: -3.08443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36063    0.23515
  0   295     -3.26222    0.21386
  0   296     -3.21952    0.19857
  0   297     -3.11023    0.14103

  1   294     -3.47304    0.24497
  1   295     -3.35736    0.23468
  1   296     -3.31554    0.22745
  1   297     -3.20017    0.19021



Forces in eV/Ang:
  0 Cu   -0.00250    0.00619    0.04902
  1 Cu    0.00579   -0.00499    0.05092
  2 Cu   -0.00200   -0.00441    0.04369
  3 Cu   -0.00037   -0.00444    0.05463
  4 Cu   -0.00075    0.00441   -0.00044
  5 Cu   -0.00178    0.02658   -0.03133
  6 Cu    0.00047   -0.00675   -0.01823
  7 Cu    0.01106    0.02478   -0.01119
  8 Cu    0.00782    0.00464    0.00492
  9 Cu   -0.00036    0.00034    0.00234
 10 Cu   -0.00157   -0.00019   -0.00446
 11 Cu   -0.00004    0.00286   -0.00480
 12 Cu    0.00987    0.00733   -0.00429
 13 Cu    0.00541    0.00447    0.00808
 14 Cu    0.00137    0.03903    0.00226
 15 Cu    0.01057    0.00864    0.02376
 16 Cu   -0.00111    0.00489    0.04948
 17 Cu    0.00437    0.00551    0.04515
 18 Cu   -0.00096    0.00538    0.04953
 19 Cu    0.00783   -0.00261    0.04270
 20 Cu   -0.00308    0.00080   -0.01197
 21 Cu   -0.01111    0.03044   -0.01833
 22 Cu   -0.00981    0.02361   -0.00645
 23 Cu    0.00010   -0.00062    0.00464
 24 Cu    0.00033    0.00316   -0.00406
 25 Cu   -0.00001    0.00283   -0.00181
 26 Cu    0.00114    0.00128   -0.00359
 27 Cu    0.00052    0.00805    0.00167
 28 Cu    0.00033    0.00481   -0.00153
 29 Cu    0.00367    0.00708    0.00225
 30 Cu    0.00595    0.00104    0.04630
 31 Cu   -0.00385   -0.00540    0.03347
 32 Cu   -0.01337    0.04020    0.07705
 33 Cu   -0.00491    0.01416   -0.02719
 34 Cu   -0.00399    0.00360    0.00260
 35 Cu    0.00057    0.00053   -0.00313
 36 Cu   -0.00578    0.00625   -0.00423
 37 Cu    0.00845    0.00337   -0.00357
 38 Cu    0.00392    0.01043    0.04349
 39 Cu   -0.01055   -0.00062    0.04344
 40 Cu   -0.00632    0.01321   -0.02918
 41 Cu    0.00464   -0.02523    0.01326
 42 Cu    0.01863    0.02297   -0.02684
 43 Cu   -0.00046    0.00120   -0.00145
 44 Cu   -0.00039    0.00245   -0.00386
 45 Cu   -0.00011   -0.00270   -0.00579
 46 Cu   -0.00236    0.00532   -0.00013
 47 Cu    0.00456    0.00708    0.00096
 48 H     0.01427   -0.01337   -0.00343
 49 H    -0.00127   -0.00412    0.03011
 50 H     0.01764   -0.03194    0.01908
 51 H     0.03941    0.04728    0.07303
 52 H     0.01143   -0.31728   -0.40728
 53 H    -0.01527    0.00711    0.01163
 54 H    -0.00965    0.00619   -0.00289
 55 H     0.01865   -0.02674    0.01143
 56 H     0.01055    0.07263    0.03393
 57 H    -0.00141    0.01084    0.00158
 58 H    -0.00915    0.00414   -0.00153
 59 H    -0.00710   -0.00189    0.00239
 60 H    -0.00720   -0.00440    0.01151
 61 H    -0.01032   -0.01421    0.00815
 62 H    -0.00285   -0.01019    0.00649
 63 H    -0.00619   -0.03235    0.02745
 64 H    -0.00043   -0.01834    0.00381
 65 O    -0.00147    0.00215   -0.03066
 66 O     0.03448    0.06661    0.05764
 67 O    -0.00115   -0.01615    0.00090
 68 O     0.01978   -0.04617    0.02692
 69 O     0.00639   -0.00574    0.00386
 70 O     0.00388   -0.01588   -0.01850
 71 O     0.00332   -0.01054    0.01330
 72 O     0.01961   -0.03493   -0.01036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176040    1.508091   14.208087    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448829    3.721912   14.196113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734323    1.503169   14.205909    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018992    3.721195   14.199133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317219    4.486457   16.290545    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987258    2.292257   16.413461    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731957    4.477025   16.351003    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457869    2.269087   16.355074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732760    5.933508   14.218281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018748    8.177693   14.191424    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300421    5.947385   14.201423    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584794    8.179857   14.191845    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588721    6.717592   16.288948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292974    8.948464   16.295291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019652    6.715489   16.282864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281480    1.508949   14.222495    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582932    3.719721   14.190353    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146029    4.485762   16.266112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586873    2.252390   16.283709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163706    5.950945   14.190263    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446706    8.177384   14.185567    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729137    8.924667   16.272168    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440642    6.706633   16.280700    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162957    8.937581   16.275758    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291263    1.242922   20.078323    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172383    2.112634   19.060334    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856944    2.108120   20.849376    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975763    4.108713   19.601652    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985810    3.313158   17.549460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762411    3.564383   20.066901    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962897    4.740455   19.057297    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516783    1.276795   20.757114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295163    3.279013   19.989405    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423245    5.836352   20.841705    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680312    6.529091   20.949387    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812278    8.678236   20.058891    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002261    8.763432   19.027843    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599371    7.845701   20.432840    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967970    8.473329   18.991590    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642439    5.537813   20.262655    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522661    7.104642   20.535623    ( 0.0000,  0.0000,  0.0000)
  65 O      7.495938    2.130805   19.992498    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953120    4.035818   19.372011    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092008    8.673256   19.952712    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878912    2.167032   21.034946    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029153    6.698043   21.057241    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828700    8.690887   19.996140    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258943    4.443319   19.955213    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010552    6.280149   20.820234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:52  -5.24   +inf  -266.152082    3             
iter:   2  11:52:55  -5.61  -3.64  -266.151721    3             
iter:   3  11:53:59  -6.24  -3.81  -266.151179    2             
iter:   4  11:55:02  -6.44  -4.06  -266.151143    3             
iter:   5  11:56:05  -6.45  -4.23  -266.151057    2             
iter:   6  11:57:09  -6.84  -4.52  -266.151034    2             
iter:   7  11:58:12  -7.15  -4.62  -266.151024    2             
iter:   8  11:59:15  -8.15  -4.89  -266.151019    2             

Converged after 8 iterations.

Dipole moment: (35.899023, 24.897867, -0.926327) |e|*Ang

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

Kinetic:       -613.239933
Potential:     +459.913606
External:        +0.000000
XC:            -123.484588
Entropy (-ST):   -0.545762
Local:          +10.932777
--------------------------
Free energy:   -266.423900
Extrapolated:  -266.151019

Fermi level: -3.08258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35884    0.23516
  0   295     -3.26043    0.21388
  0   296     -3.21771    0.19859
  0   297     -3.10846    0.14109

  1   294     -3.47121    0.24497
  1   295     -3.35552    0.23468
  1   296     -3.31371    0.22745
  1   297     -3.19827    0.19019



Forces in eV/Ang:
  0 Cu   -0.00255    0.00585    0.04743
  1 Cu    0.00580   -0.00476    0.04936
  2 Cu   -0.00200   -0.00469    0.04213
  3 Cu   -0.00042   -0.00426    0.05296
  4 Cu   -0.00059    0.00440   -0.00249
  5 Cu   -0.00187    0.02663   -0.03328
  6 Cu    0.00062   -0.00682   -0.01996
  7 Cu    0.01125    0.02489   -0.01288
  8 Cu    0.00665    0.00421    0.00439
  9 Cu   -0.00027   -0.00049    0.00052
 10 Cu   -0.00052   -0.00060   -0.00489
 11 Cu    0.00110    0.00184   -0.00564
 12 Cu    0.01020    0.00642   -0.00848
 13 Cu    0.00486    0.00374    0.00339
 14 Cu    0.00207    0.03628   -0.00100
 15 Cu    0.01216    0.00823    0.02071
 16 Cu   -0.00108    0.00514    0.04786
 17 Cu    0.00440    0.00532    0.04348
 18 Cu   -0.00097    0.00561    0.04774
 19 Cu    0.00783   -0.00279    0.04085
 20 Cu   -0.00316    0.00086   -0.01404
 21 Cu   -0.01097    0.03046   -0.02065
 22 Cu   -0.00995    0.02351   -0.00865
 23 Cu    0.00086   -0.00024    0.00324
 24 Cu    0.00101    0.00429   -0.00434
 25 Cu   -0.00014    0.00291   -0.00274
 26 Cu    0.00053    0.00251   -0.00401
 27 Cu   -0.00038    0.00940   -0.00185
 28 Cu    0.00043    0.00582   -0.00622
 29 Cu    0.00475    0.00879   -0.00232
 30 Cu    0.00600    0.00080    0.04476
 31 Cu   -0.00382   -0.00525    0.03193
 32 Cu   -0.01350    0.04038    0.07551
 33 Cu   -0.00522    0.01407   -0.02917
 34 Cu   -0.00375    0.00347    0.00319
 35 Cu   -0.00069   -0.00074   -0.00401
 36 Cu   -0.00701    0.00526   -0.00723
 37 Cu    0.00742    0.00194   -0.00970
 38 Cu    0.00390    0.01065    0.04177
 39 Cu   -0.01057   -0.00081    0.04168
 40 Cu   -0.00641    0.01325   -0.03144
 41 Cu    0.00478   -0.02528    0.01123
 42 Cu    0.01864    0.02296   -0.02943
 43 Cu   -0.00103    0.00172   -0.00355
 44 Cu   -0.00044    0.00336   -0.00509
 45 Cu    0.00090   -0.00151   -0.01078
 46 Cu   -0.00247    0.00672   -0.00423
 47 Cu    0.00348    0.00789   -0.00356
 48 H    -0.01095    0.02769   -0.01181
 49 H    -0.04695   -0.00757   -0.10155
 50 H     0.00815   -0.03124    0.01957
 51 H     0.04886    0.04537    0.07013
 52 H     0.01171   -0.31736   -0.40719
 53 H    -0.02219   -0.00670    0.01274
 54 H     0.00962   -0.01296    0.05225
 55 H     0.01636   -0.03366    0.00860
 56 H     0.01007    0.07241    0.03261
 57 H     0.01415   -0.02064   -0.00557
 58 H     0.00833    0.00306    0.00020
 59 H     0.02479   -0.00202   -0.00208
 60 H     0.00812    0.00185   -0.07591
 61 H    -0.01045   -0.01827    0.00928
 62 H    -0.00550   -0.01433   -0.01236
 63 H    -0.02722   -0.07730   -0.00688
 64 H     0.02498   -0.06152    0.01732
 65 O     0.07183   -0.04303    0.11328
 66 O     0.02394    0.06748    0.06634
 67 O     0.00233   -0.00517    0.02235
 68 O     0.03204   -0.04032    0.02959
 69 O    -0.02944    0.02606    0.00820
 70 O    -0.04639   -0.02674    0.07745
 71 O    -0.00743    0.02420   -0.04351
 72 O     0.01773    0.05790    0.01178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176039    1.508092   14.208085    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448827    3.721910   14.196114    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734322    1.503169   14.205910    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018992    3.721193   14.199130    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317215    4.486452   16.290552    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987263    2.292258   16.413468    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731962    4.477024   16.351011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457856    2.269076   16.355068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732760    5.933507   14.218279    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018747    8.177695   14.191420    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300420    5.947385   14.201418    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584792    8.179859   14.191840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588718    6.717594   16.288951    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292970    8.948467   16.295290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019652    6.715491   16.282866    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281478    1.508949   14.222493    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582930    3.719720   14.190351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146023    4.485760   16.266113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586871    2.252388   16.283702    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163704    5.950945   14.190259    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446706    8.177385   14.185562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729137    8.924670   16.272162    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440640    6.706634   16.280703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162954    8.937584   16.275758    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291225    1.242992   20.078301    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172322    2.112630   19.060079    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856935    2.108092   20.849378    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975807    4.108730   19.601685    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985861    3.313165   17.549462    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762380    3.564355   20.066909    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962950    4.740413   19.057388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516791    1.276755   20.757111    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295193    3.279019   19.989416    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423278    5.836285   20.841682    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680343    6.529085   20.949391    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812339    8.678236   20.058881    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002282    8.763427   19.027665    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599368    7.845685   20.432845    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967965    8.473317   18.991554    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642409    5.537714   20.262596    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522713    7.104546   20.535648    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496075    2.130714   19.992750    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953130    4.035805   19.372015    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092019    8.673256   19.952760    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878945    2.166999   21.034962    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029214    6.698072   21.057270    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828603    8.690847   19.996314    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258982    4.443341   19.955087    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010558    6.280312   20.820279    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:56  -5.81   +inf  -266.151678    2             
iter:   2  12:02:00  -6.03  -3.98  -266.151400    2             
iter:   3  12:03:03  -6.79  -4.10  -266.151224    2             
iter:   4  12:04:06  -6.71  -4.63  -266.151177    2             
iter:   5  12:05:10  -7.56  -4.91  -266.151172    2             

Converged after 5 iterations.

Dipole moment: (35.903926, 24.897033, -0.926302) |e|*Ang

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

Kinetic:       -613.301852
Potential:     +459.972323
External:        +0.000000
XC:            -123.471607
Entropy (-ST):   -0.545755
Local:          +10.922842
--------------------------
Free energy:   -266.424049
Extrapolated:  -266.151172

Fermi level: -3.08240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35859    0.23515
  0   295     -3.26024    0.21388
  0   296     -3.21755    0.19859
  0   297     -3.10825    0.14107

  1   294     -3.47102    0.24497
  1   295     -3.35530    0.23468
  1   296     -3.31351    0.22745
  1   297     -3.19810    0.19020



Forces in eV/Ang:
  0 Cu   -0.00263    0.00583    0.04764
  1 Cu    0.00568   -0.00467    0.04961
  2 Cu   -0.00193   -0.00477    0.04239
  3 Cu   -0.00039   -0.00414    0.05328
  4 Cu   -0.00073    0.00476   -0.00176
  5 Cu   -0.00185    0.02652   -0.03272
  6 Cu    0.00055   -0.00645   -0.01954
  7 Cu    0.01110    0.02476   -0.01246
  8 Cu    0.00728    0.00456    0.00367
  9 Cu   -0.00031    0.00056    0.00111
 10 Cu   -0.00117   -0.00024   -0.00573
 11 Cu    0.00043    0.00300   -0.00583
 12 Cu    0.00969    0.00725   -0.00704
 13 Cu    0.00498    0.00524    0.00674
 14 Cu    0.00195    0.03794   -0.00142
 15 Cu    0.01188    0.00933    0.02096
 16 Cu   -0.00109    0.00523    0.04822
 17 Cu    0.00448    0.00520    0.04387
 18 Cu   -0.00106    0.00568    0.04815
 19 Cu    0.00775   -0.00292    0.04130
 20 Cu   -0.00316    0.00051   -0.01330
 21 Cu   -0.01113    0.03055   -0.01980
 22 Cu   -0.00982    0.02366   -0.00778
 23 Cu    0.00032   -0.00060    0.00379
 24 Cu    0.00062    0.00311   -0.00505
 25 Cu   -0.00010    0.00271   -0.00243
 26 Cu    0.00100    0.00130   -0.00447
 27 Cu    0.00027    0.00813   -0.00222
 28 Cu    0.00030    0.00496   -0.00333
 29 Cu    0.00365    0.00716   -0.00069
 30 Cu    0.00602    0.00070    0.04499
 31 Cu   -0.00373   -0.00515    0.03212
 32 Cu   -0.01338    0.04024    0.07593
 33 Cu   -0.00502    0.01444   -0.02849
 34 Cu   -0.00381    0.00368    0.00166
 35 Cu    0.00001    0.00049   -0.00419
 36 Cu   -0.00624    0.00628   -0.00907
 37 Cu    0.00774    0.00337   -0.00485
 38 Cu    0.00401    0.01074    0.04216
 39 Cu   -0.01057   -0.00091    0.04207
 40 Cu   -0.00628    0.01288   -0.03063
 41 Cu    0.00465   -0.02562    0.01193
 42 Cu    0.01865    0.02305   -0.02837
 43 Cu   -0.00055    0.00134   -0.00253
 44 Cu   -0.00055    0.00231   -0.00516
 45 Cu    0.00020   -0.00326   -0.00740
 46 Cu   -0.00206    0.00556   -0.00366
 47 Cu    0.00425    0.00667   -0.00126
 48 H    -0.00737    0.02192   -0.00975
 49 H    -0.03971   -0.00855   -0.08149
 50 H     0.00896   -0.03097    0.01943
 51 H     0.04794    0.04517    0.07011
 52 H     0.01190   -0.31741   -0.40701
 53 H    -0.02046   -0.00342    0.01201
 54 H     0.00681   -0.00984    0.04475
 55 H     0.01692   -0.03262    0.00862
 56 H     0.00976    0.07288    0.03223
 57 H     0.01174   -0.01691   -0.00483
 58 H     0.00606    0.00307    0.00008
 59 H     0.02013   -0.00213   -0.00085
 60 H     0.00460    0.00102   -0.06121
 61 H    -0.01046   -0.01809    0.00949
 62 H    -0.00500   -0.01340   -0.00832
 63 H    -0.02454   -0.07040   -0.00251
 64 H     0.02172   -0.05507    0.01584
 65 O     0.07377   -0.04379    0.11336
 66 O     0.02656    0.06922    0.06819
 67 O     0.00215   -0.00769    0.01908
 68 O     0.03429   -0.03915    0.02730
 69 O    -0.03015    0.02632    0.00869
 70 O    -0.04775   -0.02383    0.07565
 71 O    -0.01007    0.02612   -0.04279
 72 O     0.01679    0.05871    0.01137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176038    1.508093   14.208080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448824    3.721908   14.196117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734320    1.503169   14.205911    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018989    3.721192   14.199124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317206    4.486444   16.290567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987272    2.292264   16.413489    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731972    4.477027   16.351024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457829    2.269056   16.355057    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732758    5.933505   14.218276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018745    8.177695   14.191412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300419    5.947387   14.201411    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584788    8.179861   14.191830    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588712    6.717596   16.288955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292964    8.948472   16.295295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019649    6.715492   16.282875    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281473    1.508950   14.222487    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582928    3.719720   14.190345    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146013    4.485757   16.266112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586870    2.252388   16.283701    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163701    5.950944   14.190253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446705    8.177385   14.185553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729135    8.924671   16.272160    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440637    6.706633   16.280711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162951    8.937588   16.275763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291155    1.243119   20.078263    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172218    2.112620   19.059618    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856920    2.108037   20.849382    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975893    4.108761   19.601749    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985962    3.313180   17.549468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762322    3.564308   20.066923    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963052    4.740338   19.057554    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516809    1.276676   20.757105    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295253    3.279033   19.989438    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423338    5.836161   20.841636    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680399    6.529074   20.949399    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812450    8.678236   20.058865    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002318    8.763416   19.027344    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599360    7.845654   20.432854    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967955    8.473296   18.991491    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642356    5.537534   20.262487    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522808    7.104369   20.535696    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496354    2.130530   19.993255    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953158    4.035782   19.372025    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092040    8.673252   19.952849    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879017    2.166936   21.034987    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029338    6.698132   21.057329    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828406    8.690775   19.996660    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259053    4.443390   19.954835    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010569    6.280639   20.820367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:53  -6.08   +inf  -266.151516    2             
iter:   2  12:08:56  -6.63  -4.25  -266.151425    2             
iter:   3  12:09:59  -7.37  -4.29  -266.151387    2             
iter:   4  12:11:03  -6.57  -4.66  -266.151382    2             
iter:   5  12:12:06  -7.64  -4.76  -266.151371    2             

Converged after 5 iterations.

Dipole moment: (35.912979, 24.897512, -0.927573) |e|*Ang

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

Kinetic:       -613.380925
Potential:     +460.036634
External:        +0.000000
XC:            -123.455116
Entropy (-ST):   -0.545755
Local:          +10.920914
--------------------------
Free energy:   -266.424249
Extrapolated:  -266.151371

Fermi level: -3.08332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35965    0.23516
  0   295     -3.26114    0.21387
  0   296     -3.21840    0.19857
  0   297     -3.10917    0.14107

  1   294     -3.47193    0.24497
  1   295     -3.35629    0.23469
  1   296     -3.31445    0.22745
  1   297     -3.19902    0.19020



Forces in eV/Ang:
  0 Cu   -0.00270    0.00616    0.04778
  1 Cu    0.00564   -0.00498    0.04968
  2 Cu   -0.00186   -0.00444    0.04247
  3 Cu   -0.00039   -0.00445    0.05342
  4 Cu   -0.00087    0.00445   -0.00197
  5 Cu   -0.00188    0.02666   -0.03306
  6 Cu    0.00055   -0.00674   -0.01974
  7 Cu    0.01098    0.02494   -0.01281
  8 Cu    0.00700    0.00434    0.00463
  9 Cu   -0.00025    0.00025    0.00148
 10 Cu   -0.00105   -0.00039   -0.00463
 11 Cu    0.00053    0.00258   -0.00481
 12 Cu    0.00975    0.00657   -0.00471
 13 Cu    0.00593    0.00390    0.00891
 14 Cu    0.00216    0.03779    0.00057
 15 Cu    0.01163    0.00842    0.02345
 16 Cu   -0.00110    0.00489    0.04833
 17 Cu    0.00456    0.00552    0.04391
 18 Cu   -0.00113    0.00535    0.04833
 19 Cu    0.00768   -0.00261    0.04138
 20 Cu   -0.00312    0.00087   -0.01362
 21 Cu   -0.01127    0.03042   -0.01993
 22 Cu   -0.00968    0.02352   -0.00799
 23 Cu    0.00037   -0.00040    0.00429
 24 Cu    0.00047    0.00344   -0.00382
 25 Cu   -0.00020    0.00264   -0.00172
 26 Cu    0.00106    0.00187   -0.00330
 27 Cu   -0.00015    0.00881    0.00036
 28 Cu    0.00014    0.00579   -0.00020
 29 Cu    0.00379    0.00797    0.00186
 30 Cu    0.00600    0.00105    0.04498
 31 Cu   -0.00369   -0.00547    0.03223
 32 Cu   -0.01323    0.04035    0.07546
 33 Cu   -0.00488    0.01414   -0.02877
 34 Cu   -0.00362    0.00363    0.00306
 35 Cu   -0.00012   -0.00007   -0.00330
 36 Cu   -0.00659    0.00556   -0.00657
 37 Cu    0.00710    0.00270   -0.00144
 38 Cu    0.00408    0.01040    0.04230
 39 Cu   -0.01058   -0.00059    0.04222
 40 Cu   -0.00615    0.01323   -0.03084
 41 Cu    0.00448   -0.02532    0.01167
 42 Cu    0.01864    0.02294   -0.02847
 43 Cu   -0.00048    0.00145   -0.00215
 44 Cu   -0.00045    0.00263   -0.00416
 45 Cu    0.00066   -0.00259   -0.00405
 46 Cu   -0.00177    0.00637   -0.00136
 47 Cu    0.00400    0.00733    0.00178
 48 H     0.00078    0.00850   -0.00713
 49 H    -0.02470   -0.00780   -0.03905
 50 H     0.01231   -0.03166    0.01920
 51 H     0.04641    0.04526    0.07051
 52 H     0.01205   -0.31749   -0.40666
 53 H    -0.01734    0.00117    0.01133
 54 H     0.00143   -0.00439    0.02831
 55 H     0.01734   -0.03172    0.00911
 56 H     0.00996    0.07234    0.03254
 57 H     0.00689   -0.00754   -0.00251
 58 H     0.00088    0.00292   -0.00026
 59 H     0.00884   -0.00231    0.00067
 60 H    -0.00086   -0.00126   -0.03095
 61 H    -0.01034   -0.01725    0.00937
 62 H    -0.00412   -0.01206   -0.00141
 63 H    -0.01734   -0.05547    0.00882
 64 H     0.01324   -0.04053    0.01135
 65 O     0.05084   -0.02888    0.06717
 66 O     0.02904    0.06957    0.06592
 67 O     0.00057   -0.01105    0.01100
 68 O     0.03060   -0.03968    0.02686
 69 O    -0.01932    0.01671    0.00639
 70 O    -0.03043   -0.02022    0.04253
 71 O    -0.00804    0.01604   -0.02587
 72 O     0.01739    0.02839    0.00411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508096   14.208074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448820    3.721905   14.196123    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734316    1.503170   14.205915    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018985    3.721191   14.199117    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317190    4.486432   16.290600    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987289    2.292271   16.413531    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731987    4.477032   16.351050    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457787    2.269024   16.355046    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732753    5.933501   14.218274    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018741    8.177694   14.191403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300416    5.947388   14.201401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584782    8.179864   14.191817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588704    6.717598   16.288969    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292953    8.948479   16.295316    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019644    6.715493   16.282898    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281465    1.508951   14.222479    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582925    3.719721   14.190340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145997    4.485752   16.266114    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586866    2.252389   16.283714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163697    5.950942   14.190247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446704    8.177384   14.185543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729133    8.924672   16.272169    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440633    6.706632   16.280730    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162946    8.937595   16.275782    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291077    1.243269   20.078215    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172109    2.112605   19.059053    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856908    2.107951   20.849388    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976021    4.108810   19.601849    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986119    3.313205   17.549480    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762244    3.564251   20.066943    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963190    4.740241   19.057753    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516838    1.276557   20.757097    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295346    3.279053   19.989471    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423414    5.836000   20.841574    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680469    6.529055   20.949411    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812582    8.678235   20.058845    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002352    8.763391   19.026956    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599350    7.845608   20.432869    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967942    8.473268   18.991419    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642299    5.537308   20.262358    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522925    7.104148   20.535754    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496720    2.130288   19.993901    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953212    4.035749   19.372038    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092067    8.673233   19.952958    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879120    2.166839   21.035022    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029499    6.698196   21.057415    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828151    8.690678   19.997094    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259166    4.443440   19.954496    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010586    6.281055   20.820482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:49  -5.61   +inf  -266.152183    3             
iter:   2  12:15:52  -5.76  -3.80  -266.151931    2             
iter:   3  12:16:55  -6.39  -3.93  -266.151506    2             
iter:   4  12:17:59  -6.47  -4.38  -266.151450    2             
iter:   5  12:19:02  -6.96  -4.76  -266.151480    2             
iter:   6  12:20:05  -7.43  -4.64  -266.151468    2             

Converged after 6 iterations.

Dipole moment: (35.924700, 24.897306, -0.928254) |e|*Ang

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

Kinetic:       -613.429028
Potential:     +460.069334
External:        +0.000000
XC:            -123.440988
Entropy (-ST):   -0.545731
Local:          +10.922080
--------------------------
Free energy:   -266.424334
Extrapolated:  -266.151468

Fermi level: -3.08385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36004    0.23515
  0   295     -3.26166    0.21387
  0   296     -3.21898    0.19859
  0   297     -3.10969    0.14106

  1   294     -3.47249    0.24497
  1   295     -3.35677    0.23468
  1   296     -3.31496    0.22745
  1   297     -3.19955    0.19020



Forces in eV/Ang:
  0 Cu   -0.00246    0.00640    0.04785
  1 Cu    0.00582   -0.00522    0.04979
  2 Cu   -0.00209   -0.00423    0.04261
  3 Cu   -0.00035   -0.00465    0.05360
  4 Cu   -0.00082    0.00430   -0.00145
  5 Cu   -0.00186    0.02672   -0.03268
  6 Cu    0.00051   -0.00691   -0.01957
  7 Cu    0.01104    0.02495   -0.01267
  8 Cu    0.00740    0.00449    0.00363
  9 Cu   -0.00023    0.00073    0.00091
 10 Cu   -0.00134   -0.00020   -0.00578
 11 Cu    0.00019    0.00305   -0.00582
 12 Cu    0.00990    0.00692   -0.00581
 13 Cu    0.00533    0.00426    0.00921
 14 Cu    0.00156    0.03778   -0.00091
 15 Cu    0.01208    0.00914    0.02277
 16 Cu   -0.00111    0.00465    0.04837
 17 Cu    0.00433    0.00574    0.04409
 18 Cu   -0.00091    0.00512    0.04847
 19 Cu    0.00788   -0.00239    0.04148
 20 Cu   -0.00311    0.00095   -0.01320
 21 Cu   -0.01119    0.03039   -0.01936
 22 Cu   -0.00974    0.02355   -0.00734
 23 Cu    0.00004   -0.00057    0.00397
 24 Cu    0.00031    0.00300   -0.00475
 25 Cu   -0.00014    0.00255   -0.00223
 26 Cu    0.00138    0.00123   -0.00422
 27 Cu    0.00031    0.00840   -0.00133
 28 Cu    0.00011    0.00551   -0.00047
 29 Cu    0.00334    0.00759    0.00068
 30 Cu    0.00600    0.00122    0.04509
 31 Cu   -0.00391   -0.00569    0.03227
 32 Cu   -0.01333    0.04036    0.07571
 33 Cu   -0.00490    0.01403   -0.02828
 34 Cu   -0.00375    0.00376    0.00180
 35 Cu    0.00017    0.00053   -0.00407
 36 Cu   -0.00605    0.00585   -0.00876
 37 Cu    0.00734    0.00308   -0.00064
 38 Cu    0.00387    0.01021    0.04245
 39 Cu   -0.01056   -0.00036    0.04242
 40 Cu   -0.00626    0.01329   -0.03022
 41 Cu    0.00457   -0.02522    0.01221
 42 Cu    0.01862    0.02288   -0.02762
 43 Cu   -0.00022    0.00136   -0.00234
 44 Cu   -0.00059    0.00218   -0.00477
 45 Cu    0.00031   -0.00314   -0.00390
 46 Cu   -0.00179    0.00603   -0.00286
 47 Cu    0.00438    0.00681    0.00108
 48 H     0.01092   -0.00848   -0.00453
 49 H    -0.00624   -0.00609    0.01487
 50 H     0.01696   -0.03218    0.01846
 51 H     0.04455    0.04518    0.07081
 52 H     0.01201   -0.31738   -0.40667
 53 H    -0.01347    0.00663    0.01054
 54 H    -0.00595    0.00253    0.00687
 55 H     0.01775   -0.03022    0.00944
 56 H     0.01038    0.07142    0.03309
 57 H     0.00069    0.00450    0.00061
 58 H    -0.00569    0.00232   -0.00084
 59 H    -0.00537   -0.00246    0.00196
 60 H    -0.00714   -0.00392    0.00697
 61 H    -0.01011   -0.01615    0.00884
 62 H    -0.00307   -0.01051    0.00676
 63 H    -0.00792   -0.03676    0.02336
 64 H     0.00214   -0.02219    0.00509
 65 O     0.01277   -0.00410   -0.00444
 66 O     0.03244    0.07043    0.06726
 67 O    -0.00159   -0.01510   -0.00037
 68 O     0.02434   -0.04018    0.02543
 69 O    -0.00161    0.00165    0.00312
 70 O    -0.00176   -0.01432   -0.00825
 71 O    -0.00631   -0.00071    0.00269
 72 O     0.01860   -0.02075   -0.00731

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508099   14.208064    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448813    3.721904   14.196132    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734308    1.503171   14.205918    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018977    3.721191   14.199105    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317168    4.486415   16.290650    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987314    2.292282   16.413601    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732008    4.477041   16.351086    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457727    2.268980   16.355034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732746    5.933495   14.218271    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018734    8.177691   14.191387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300412    5.947390   14.201387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584776    8.179866   14.191797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588693    6.717601   16.288988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292936    8.948490   16.295353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019634    6.715493   16.282934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281454    1.508952   14.222464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582923    3.719724   14.190330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145976    4.485745   16.266112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252390   16.283748    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163693    5.950938   14.190238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446703    8.177381   14.185527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729129    8.924673   16.272194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440629    6.706630   16.280757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162941    8.937603   16.275816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291022    1.243387   20.078162    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172059    2.112590   19.058552    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856914    2.107825   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976192    4.108879   19.601993    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986343    3.313244   17.549503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762155    3.564203   20.066966    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963346    4.740142   19.057917    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516881    1.276396   20.757088    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295481    3.279077   19.989522    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423487    5.835838   20.841502    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680530    6.529027   20.949424    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812691    8.678232   20.058827    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002363    8.763341   19.026619    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599335    7.845549   20.432888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967931    8.473238   18.991365    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642271    5.537094   20.262256    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523031    7.103937   20.535803    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497057    2.130063   19.994465    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953309    4.035708   19.372056    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092095    8.673180   19.953051    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879241    2.166699   21.035063    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029642    6.698211   21.057521    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827927    8.690571   19.997454    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259336    4.443431   19.954150    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010614    6.281402   20.820588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:50  -5.89   +inf  -266.151457    2             
iter:   2  12:24:54  -6.90  -4.20  -266.151419    2             
iter:   3  12:25:57  -7.05  -4.46  -266.151397    2             
iter:   4  12:27:00  -6.55  -4.38  -266.151428    2             
iter:   5  12:28:03  -7.28  -4.61  -266.151425    2             
iter:   6  12:29:07  -7.24  -4.62  -266.151414    2             
iter:   7  12:30:10  -7.49  -4.90  -266.151395    2             

Converged after 7 iterations.

Dipole moment: (35.935664, 24.896648, -0.928415) |e|*Ang

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

Kinetic:       -613.401469
Potential:     +460.035601
External:        +0.000000
XC:            -123.435847
Entropy (-ST):   -0.545752
Local:          +10.923195
--------------------------
Free energy:   -266.424272
Extrapolated:  -266.151395

Fermi level: -3.08425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36049    0.23515
  0   295     -3.26211    0.21388
  0   296     -3.21943    0.19861
  0   297     -3.11013    0.14109

  1   294     -3.47293    0.24498
  1   295     -3.35717    0.23468
  1   296     -3.31539    0.22745
  1   297     -3.19994    0.19020



Forces in eV/Ang:
  0 Cu   -0.00251    0.00600    0.04651
  1 Cu    0.00580   -0.00481    0.04846
  2 Cu   -0.00198   -0.00458    0.04121
  3 Cu   -0.00037   -0.00432    0.05207
  4 Cu   -0.00055    0.00410   -0.00132
  5 Cu   -0.00172    0.02672   -0.03221
  6 Cu    0.00044   -0.00703   -0.01920
  7 Cu    0.01121    0.02494   -0.01184
  8 Cu    0.00730    0.00420    0.00443
  9 Cu    0.00004   -0.00011    0.00234
 10 Cu   -0.00096   -0.00016   -0.00473
 11 Cu    0.00021    0.00220   -0.00489
 12 Cu    0.01003    0.00740   -0.00855
 13 Cu    0.00377    0.00460    0.00572
 14 Cu    0.00074    0.03680   -0.00242
 15 Cu    0.01311    0.01003    0.02054
 16 Cu   -0.00109    0.00503    0.04684
 17 Cu    0.00436    0.00532    0.04256
 18 Cu   -0.00093    0.00549    0.04673
 19 Cu    0.00782   -0.00276    0.03996
 20 Cu   -0.00317    0.00108   -0.01298
 21 Cu   -0.01090    0.03039   -0.01969
 22 Cu   -0.01006    0.02354   -0.00770
 23 Cu    0.00042   -0.00049    0.00484
 24 Cu    0.00096    0.00381   -0.00398
 25 Cu    0.00004    0.00296   -0.00117
 26 Cu    0.00085    0.00168   -0.00323
 27 Cu    0.00045    0.00833   -0.00340
 28 Cu    0.00039    0.00496   -0.00447
 29 Cu    0.00395    0.00760   -0.00195
 30 Cu    0.00594    0.00092    0.04397
 31 Cu   -0.00387   -0.00523    0.03093
 32 Cu   -0.01364    0.04035    0.07634
 33 Cu   -0.00513    0.01391   -0.02819
 34 Cu   -0.00400    0.00324    0.00236
 35 Cu   -0.00010    0.00006   -0.00327
 36 Cu   -0.00520    0.00604   -0.01019
 37 Cu    0.00784    0.00304   -0.00465
 38 Cu    0.00387    0.01053    0.04070
 39 Cu   -0.01052   -0.00077    0.04062
 40 Cu   -0.00654    0.01346   -0.03041
 41 Cu    0.00491   -0.02501    0.01212
 42 Cu    0.01865    0.02285   -0.02829
 43 Cu   -0.00079    0.00165   -0.00122
 44 Cu   -0.00071    0.00300   -0.00378
 45 Cu    0.00034   -0.00256   -0.00770
 46 Cu   -0.00251    0.00557   -0.00471
 47 Cu    0.00407    0.00654   -0.00238
 48 H     0.02057   -0.02391   -0.00118
 49 H     0.00951   -0.00482    0.06007
 50 H     0.02102   -0.03287    0.01844
 51 H     0.04279    0.04517    0.07071
 52 H     0.01182   -0.31717   -0.40727
 53 H    -0.00922    0.01209    0.00954
 54 H    -0.01187    0.00864   -0.01199
 55 H     0.01827   -0.02847    0.01035
 56 H     0.01047    0.07056    0.03356
 57 H    -0.00459    0.01470    0.00316
 58 H    -0.01169    0.00196   -0.00121
 59 H    -0.01799   -0.00281    0.00383
 60 H    -0.01246   -0.00631    0.03796
 61 H    -0.00994   -0.01533    0.00862
 62 H    -0.00226   -0.00964    0.01292
 63 H    -0.00013   -0.02063    0.03560
 64 H    -0.00727   -0.00634    0.00020
 65 O    -0.01306    0.01213   -0.05441
 66 O     0.03408    0.07258    0.06898
 67 O    -0.00294   -0.01788   -0.00666
 68 O     0.01922   -0.04118    0.02564
 69 O     0.01109   -0.00874    0.00042
 70 O     0.01699   -0.01091   -0.04214
 71 O    -0.00409   -0.01211    0.02359
 72 O     0.01936   -0.05431   -0.01506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508099   14.208063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448813    3.721903   14.196133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734308    1.503172   14.205918    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018976    3.721191   14.199104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317167    4.486414   16.290651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987314    2.292283   16.413604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732008    4.477041   16.351087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457724    2.268979   16.355032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732745    5.933495   14.218271    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018734    8.177691   14.191387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300412    5.947390   14.201387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584776    8.179866   14.191796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588692    6.717601   16.288987    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292936    8.948491   16.295354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019634    6.715493   16.282935    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281453    1.508952   14.222463    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582923    3.719725   14.190330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145975    4.485745   16.266111    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252390   16.283749    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163693    5.950938   14.190238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446702    8.177381   14.185527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729129    8.924673   16.272194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440629    6.706630   16.280757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162940    8.937603   16.275816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291029    1.243376   20.078163    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172075    2.112590   19.058578    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856919    2.107817   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976199    4.108883   19.602001    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986356    3.313246   17.549504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762154    3.564206   20.066966    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963348    4.740144   19.057905    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516884    1.276389   20.757088    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295489    3.279077   19.989525    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423485    5.835841   20.841501    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680526    6.529025   20.949424    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812682    8.678232   20.058828    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002357    8.763335   19.026638    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599335    7.845547   20.432889    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967931    8.473238   18.991371    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642279    5.537101   20.262265    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523025    7.103944   20.535799    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497044    2.130071   19.994435    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953317    4.035707   19.372058    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092095    8.673174   19.953046    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879242    2.166691   21.035064    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029635    6.698199   21.057523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827939    8.690570   19.997431    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259348    4.443417   19.954156    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010616    6.281378   20.820583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:50  -6.24   +inf  -266.151537    2             
iter:   2  12:32:54  -6.65  -4.29  -266.151455    2             
iter:   3  12:33:57  -7.26  -4.41  -266.151420    2             
iter:   4  12:35:00  -6.93  -4.89  -266.151410    2             
iter:   5  12:36:03  -8.30  -5.39  -266.151405    2             

Converged after 5 iterations.

Dipole moment: (35.935550, 24.896560, -0.928757) |e|*Ang

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

Kinetic:       -613.444341
Potential:     +460.071699
External:        +0.000000
XC:            -123.433106
Entropy (-ST):   -0.545752
Local:          +10.927219
--------------------------
Free energy:   -266.424281
Extrapolated:  -266.151405

Fermi level: -3.08456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36084    0.23516
  0   295     -3.26243    0.21389
  0   296     -3.21972    0.19860
  0   297     -3.11044    0.14109

  1   294     -3.47323    0.24497
  1   295     -3.35750    0.23469
  1   296     -3.31571    0.22746
  1   297     -3.20024    0.19019



Forces in eV/Ang:
  0 Cu   -0.00255    0.00608    0.04656
  1 Cu    0.00576   -0.00491    0.04852
  2 Cu   -0.00197   -0.00450    0.04126
  3 Cu   -0.00038   -0.00440    0.05213
  4 Cu   -0.00070    0.00425   -0.00184
  5 Cu   -0.00175    0.02667   -0.03276
  6 Cu    0.00050   -0.00692   -0.01967
  7 Cu    0.01111    0.02490   -0.01247
  8 Cu    0.00727    0.00429    0.00451
  9 Cu   -0.00006    0.00020    0.00243
 10 Cu   -0.00114   -0.00019   -0.00468
 11 Cu    0.00021    0.00260   -0.00466
 12 Cu    0.01007    0.00830   -0.00826
 13 Cu    0.00327    0.00565    0.00448
 14 Cu    0.00050    0.03745   -0.00108
 15 Cu    0.01278    0.01069    0.02013
 16 Cu   -0.00109    0.00495    0.04698
 17 Cu    0.00440    0.00545    0.04264
 18 Cu   -0.00098    0.00542    0.04692
 19 Cu    0.00779   -0.00267    0.04012
 20 Cu   -0.00317    0.00098   -0.01350
 21 Cu   -0.01104    0.03044   -0.01997
 22 Cu   -0.00994    0.02356   -0.00804
 23 Cu    0.00031   -0.00053    0.00505
 24 Cu    0.00069    0.00344   -0.00389
 25 Cu   -0.00005    0.00278   -0.00099
 26 Cu    0.00105    0.00153   -0.00316
 27 Cu    0.00071    0.00754   -0.00252
 28 Cu    0.00061    0.00407   -0.00598
 29 Cu    0.00384    0.00666   -0.00169
 30 Cu    0.00598    0.00097    0.04396
 31 Cu   -0.00382   -0.00536    0.03105
 32 Cu   -0.01351    0.04035    0.07580
 33 Cu   -0.00504    0.01402   -0.02859
 34 Cu   -0.00385    0.00346    0.00251
 35 Cu   -0.00002    0.00024   -0.00308
 36 Cu   -0.00507    0.00684   -0.00864
 37 Cu    0.00839    0.00374   -0.00656
 38 Cu    0.00392    0.01047    0.04087
 39 Cu   -0.01054   -0.00067    0.04082
 40 Cu   -0.00641    0.01335   -0.03086
 41 Cu    0.00476   -0.02513    0.01177
 42 Cu    0.01866    0.02287   -0.02852
 43 Cu   -0.00062    0.00155   -0.00108
 44 Cu   -0.00066    0.00268   -0.00375
 45 Cu   -0.00016   -0.00312   -0.00906
 46 Cu   -0.00272    0.00462   -0.00379
 47 Cu    0.00429    0.00589   -0.00325
 48 H     0.02059   -0.02414   -0.00153
 49 H     0.00816   -0.00422    0.05823
 50 H     0.02068   -0.03253    0.01859
 51 H     0.04281    0.04499    0.07012
 52 H     0.01147   -0.31691   -0.40726
 53 H    -0.00868    0.01223    0.00967
 54 H    -0.01176    0.00830   -0.01082
 55 H     0.01796   -0.02794    0.01055
 56 H     0.00997    0.07070    0.03343
 57 H    -0.00420    0.01446    0.00328
 58 H    -0.01161    0.00185   -0.00127
 59 H    -0.01804   -0.00289    0.00361
 60 H    -0.01165   -0.00605    0.03659
 61 H    -0.00988   -0.01533    0.00853
 62 H    -0.00227   -0.00989    0.01246
 63 H    -0.00040   -0.02126    0.03539
 64 H    -0.00726   -0.00691    0.00015
 65 O    -0.01951    0.01432   -0.06468
 66 O     0.03312    0.07203    0.06552
 67 O    -0.00298   -0.01650   -0.00654
 68 O     0.01730   -0.04173    0.02656
 69 O     0.01396   -0.00988   -0.00006
 70 O     0.02081   -0.01132   -0.04822
 71 O    -0.00314   -0.01502    0.02841
 72 O     0.01960   -0.06072   -0.01632

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508100   14.208063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448813    3.721903   14.196135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734307    1.503172   14.205919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018975    3.721191   14.199104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317165    4.486413   16.290654    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987315    2.292285   16.413609    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732009    4.477042   16.351090    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457719    2.268975   16.355029    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732745    5.933494   14.218272    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018733    8.177691   14.191386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300411    5.947391   14.201386    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584775    8.179866   14.191795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588692    6.717600   16.288988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292934    8.948491   16.295354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019633    6.715492   16.282936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281452    1.508952   14.222462    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582923    3.719725   14.190330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145975    4.485745   16.266109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252391   16.283750    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163692    5.950937   14.190239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446702    8.177381   14.185526    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729128    8.924672   16.272194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440628    6.706629   16.280759    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162940    8.937603   16.275817    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291045    1.243354   20.078164    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172106    2.112592   19.058629    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856928    2.107802   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976214    4.108891   19.602016    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986381    3.313251   17.549507    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762153    3.564213   20.066967    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963351    4.740147   19.057881    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516889    1.276374   20.757088    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295504    3.279078   19.989531    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423480    5.835847   20.841499    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680520    6.529020   20.949425    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812665    8.678231   20.058829    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002346    8.763324   19.026676    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599334    7.845542   20.432890    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967932    8.473237   18.991381    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642295    5.537116   20.262283    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523015    7.103958   20.535793    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497014    2.130088   19.994368    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953333    4.035706   19.372061    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092094    8.673161   19.953038    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879244    2.166674   21.035068    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029618    6.698174   21.057529    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827964    8.690568   19.997380    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259372    4.443386   19.954170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010621    6.281328   20.820574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:56  -6.61   +inf  -266.151575    2             
iter:   2  12:38:59  -6.44  -4.21  -266.151493    2             
iter:   3  12:40:03  -7.26  -4.29  -266.151431    2             
iter:   4  12:41:06  -7.72  -5.18  -266.151426    2             

Converged after 4 iterations.

Dipole moment: (35.934189, 24.896752, -0.928893) |e|*Ang

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

Kinetic:       -613.430105
Potential:     +460.059535
External:        +0.000000
XC:            -123.435730
Entropy (-ST):   -0.545751
Local:          +10.927749
--------------------------
Free energy:   -266.424302
Extrapolated:  -266.151426

Fermi level: -3.08452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36082    0.23516
  0   295     -3.26238    0.21388
  0   296     -3.21966    0.19859
  0   297     -3.11040    0.14109

  1   294     -3.47319    0.24497
  1   295     -3.35748    0.23469
  1   296     -3.31568    0.22746
  1   297     -3.20021    0.19019



Forces in eV/Ang:
  0 Cu   -0.00251    0.00612    0.04692
  1 Cu    0.00580   -0.00494    0.04887
  2 Cu   -0.00202   -0.00447    0.04165
  3 Cu   -0.00036   -0.00439    0.05253
  4 Cu   -0.00072    0.00431   -0.00157
  5 Cu   -0.00179    0.02670   -0.03258
  6 Cu    0.00048   -0.00686   -0.01953
  7 Cu    0.01110    0.02492   -0.01241
  8 Cu    0.00726    0.00434    0.00454
  9 Cu   -0.00007    0.00041    0.00223
 10 Cu   -0.00118   -0.00014   -0.00467
 11 Cu    0.00018    0.00275   -0.00463
 12 Cu    0.00994    0.00761   -0.00733
 13 Cu    0.00412    0.00496    0.00621
 14 Cu    0.00100    0.03747   -0.00118
 15 Cu    0.01261    0.00998    0.02109
 16 Cu   -0.00111    0.00493    0.04732
 17 Cu    0.00437    0.00546    0.04300
 18 Cu   -0.00094    0.00539    0.04731
 19 Cu    0.00783   -0.00266    0.04045
 20 Cu   -0.00313    0.00092   -0.01332
 21 Cu   -0.01107    0.03041   -0.01968
 22 Cu   -0.00990    0.02357   -0.00774
 23 Cu    0.00024   -0.00054    0.00498
 24 Cu    0.00058    0.00325   -0.00380
 25 Cu   -0.00006    0.00268   -0.00109
 26 Cu    0.00115    0.00140   -0.00315
 27 Cu    0.00044    0.00797   -0.00221
 28 Cu    0.00038    0.00479   -0.00389
 29 Cu    0.00370    0.00717   -0.00086
 30 Cu    0.00598    0.00099    0.04424
 31 Cu   -0.00387   -0.00539    0.03141
 32 Cu   -0.01347    0.04033    0.07587
 33 Cu   -0.00500    0.01407   -0.02837
 34 Cu   -0.00378    0.00355    0.00266
 35 Cu    0.00002    0.00035   -0.00306
 36 Cu   -0.00547    0.00631   -0.00865
 37 Cu    0.00782    0.00336   -0.00450
 38 Cu    0.00390    0.01046    0.04126
 39 Cu   -0.01054   -0.00065    0.04121
 40 Cu   -0.00640    0.01328   -0.03053
 41 Cu    0.00472   -0.02521    0.01200
 42 Cu    0.01865    0.02287   -0.02810
 43 Cu   -0.00052    0.00148   -0.00120
 44 Cu   -0.00065    0.00247   -0.00368
 45 Cu    0.00014   -0.00297   -0.00718
 46 Cu   -0.00227    0.00529   -0.00365
 47 Cu    0.00425    0.00635   -0.00179
 48 H     0.01920   -0.02180   -0.00201
 49 H     0.00650   -0.00425    0.05336
 50 H     0.02064   -0.03256    0.01843
 51 H     0.04296    0.04493    0.07016
 52 H     0.01169   -0.31702   -0.40714
 53 H    -0.00941    0.01099    0.00970
 54 H    -0.01123    0.00760   -0.00927
 55 H     0.01798   -0.02826    0.01032
 56 H     0.01013    0.07061    0.03339
 57 H    -0.00376    0.01338    0.00304
 58 H    -0.01090    0.00179   -0.00122
 59 H    -0.01613   -0.00283    0.00326
 60 H    -0.01090   -0.00576    0.03275
 61 H    -0.00987   -0.01536    0.00845
 62 H    -0.00240   -0.00999    0.01155
 63 H    -0.00121   -0.02326    0.03391
 64 H    -0.00610   -0.00880    0.00067
 65 O    -0.01652    0.01375   -0.05923
 66 O     0.03363    0.07185    0.06640
 67 O    -0.00276   -0.01644   -0.00631
 68 O     0.01817   -0.04172    0.02625
 69 O     0.01252   -0.00918    0.00009
 70 O     0.01931   -0.01166   -0.04450
 71 O    -0.00370   -0.01387    0.02556
 72 O     0.01971   -0.05754   -0.01565

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508100   14.208062    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448812    3.721902   14.196139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734306    1.503172   14.205921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018973    3.721190   14.199103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317161    4.486412   16.290660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987317    2.292288   16.413617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732011    4.477043   16.351095    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457710    2.268970   16.355024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732743    5.933493   14.218274    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018732    8.177691   14.191384    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300411    5.947391   14.201386    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584774    8.179867   14.191793    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588691    6.717599   16.288988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292932    8.948491   16.295356    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019631    6.715491   16.282940    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281450    1.508952   14.222460    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582923    3.719726   14.190329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145973    4.485744   16.266107    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252392   16.283752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163692    5.950937   14.190240    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446701    8.177381   14.185525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729126    8.924672   16.272195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440626    6.706627   16.280762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162939    8.937603   16.275818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291067    1.243322   20.078165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172152    2.112594   19.058702    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856943    2.107780   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976237    4.108902   19.602040    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986418    3.313258   17.549510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762152    3.564223   20.066968    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963356    4.740151   19.057846    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516898    1.276353   20.757089    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295527    3.279079   19.989541    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423475    5.835855   20.841496    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680510    6.529014   20.949425    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812640    8.678230   20.058831    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002329    8.763308   19.026729    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599332    7.845536   20.432893    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967933    8.473236   18.991395    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642317    5.537136   20.262309    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522999    7.103977   20.535783    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496969    2.130114   19.994268    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953358    4.035703   19.372064    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092093    8.673142   19.953025    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879247    2.166648   21.035074    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029593    6.698137   21.057537    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828002    8.690564   19.997304    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259407    4.443341   19.954190    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010629    6.281252   20.820561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:48  -7.25   +inf  -266.151479    2             
iter:   2  12:44:51  -7.31  -4.60  -266.151476    2             
iter:   3  12:45:55  -8.16  -4.69  -266.151458    2             

Converged after 3 iterations.

Dipole moment: (35.932854, 24.896769, -0.928781) |e|*Ang

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

Kinetic:       -613.429566
Potential:     +460.060251
External:        +0.000000
XC:            -123.437591
Entropy (-ST):   -0.545743
Local:          +10.928319
--------------------------
Free energy:   -266.424330
Extrapolated:  -266.151458

Fermi level: -3.08430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36050    0.23515
  0   295     -3.26217    0.21388
  0   296     -3.21949    0.19861
  0   297     -3.11020    0.14110

  1   294     -3.47296    0.24497
  1   295     -3.35722    0.23468
  1   296     -3.31544    0.22745
  1   297     -3.20000    0.19020



Forces in eV/Ang:
  0 Cu   -0.00254    0.00635    0.04763
  1 Cu    0.00579   -0.00523    0.04956
  2 Cu   -0.00199   -0.00423    0.04231
  3 Cu   -0.00040   -0.00470    0.05316
  4 Cu   -0.00071    0.00388   -0.00147
  5 Cu   -0.00178    0.02671   -0.03240
  6 Cu    0.00054   -0.00729   -0.01927
  7 Cu    0.01112    0.02495   -0.01214
  8 Cu    0.00722    0.00421    0.00396
  9 Cu   -0.00010   -0.00002    0.00195
 10 Cu   -0.00117   -0.00031   -0.00529
 11 Cu    0.00027    0.00238   -0.00512
 12 Cu    0.01009    0.00828   -0.00844
 13 Cu    0.00327    0.00564    0.00426
 14 Cu    0.00048    0.03740   -0.00129
 15 Cu    0.01282    0.01069    0.01975
 16 Cu   -0.00108    0.00469    0.04807
 17 Cu    0.00440    0.00574    0.04369
 18 Cu   -0.00098    0.00517    0.04800
 19 Cu    0.00781   -0.00237    0.04117
 20 Cu   -0.00318    0.00136   -0.01313
 21 Cu   -0.01106    0.03037   -0.01956
 22 Cu   -0.00991    0.02345   -0.00762
 23 Cu    0.00031   -0.00042    0.00470
 24 Cu    0.00067    0.00369   -0.00441
 25 Cu   -0.00006    0.00282   -0.00129
 26 Cu    0.00110    0.00180   -0.00364
 27 Cu    0.00079    0.00762   -0.00293
 28 Cu    0.00071    0.00413   -0.00628
 29 Cu    0.00381    0.00672   -0.00195
 30 Cu    0.00598    0.00125    0.04493
 31 Cu   -0.00383   -0.00567    0.03214
 32 Cu   -0.01349    0.04044    0.07611
 33 Cu   -0.00507    0.01365   -0.02821
 34 Cu   -0.00375    0.00339    0.00191
 35 Cu   -0.00004   -0.00005   -0.00352
 36 Cu   -0.00505    0.00681   -0.00905
 37 Cu    0.00845    0.00366   -0.00683
 38 Cu    0.00391    0.01021    0.04198
 39 Cu   -0.01055   -0.00038    0.04191
 40 Cu   -0.00636    0.01372   -0.03047
 41 Cu    0.00472   -0.02480    0.01213
 42 Cu    0.01866    0.02281   -0.02811
 43 Cu   -0.00058    0.00165   -0.00143
 44 Cu   -0.00068    0.00295   -0.00425
 45 Cu   -0.00022   -0.00314   -0.00933
 46 Cu   -0.00273    0.00471   -0.00412
 47 Cu    0.00429    0.00590   -0.00368
 48 H     0.01801   -0.02003   -0.00271
 49 H     0.00368   -0.00430    0.04531
 50 H     0.01975   -0.03253    0.01854
 51 H     0.04335    0.04497    0.07015
 52 H     0.01162   -0.31686   -0.40709
 53 H    -0.00941    0.01079    0.00980
 54 H    -0.00998    0.00644   -0.00595
 55 H     0.01810   -0.02803    0.01039
 56 H     0.01003    0.07084    0.03332
 57 H    -0.00274    0.01154    0.00264
 58 H    -0.01001    0.00154   -0.00115
 59 H    -0.01432   -0.00289    0.00281
 60 H    -0.00980   -0.00542    0.02683
 61 H    -0.00975   -0.01559    0.00841
 62 H    -0.00255   -0.01036    0.01035
 63 H    -0.00247   -0.02618    0.03189
 64 H    -0.00452   -0.01182    0.00145
 65 O    -0.01495    0.01143   -0.05656
 66 O     0.03342    0.07241    0.06609
 67 O    -0.00258   -0.01563   -0.00498
 68 O     0.01819   -0.04195    0.02694
 69 O     0.01192   -0.00829    0.00024
 70 O     0.01723   -0.01256   -0.04180
 71 O    -0.00321   -0.01304    0.02538
 72 O     0.01962   -0.05492   -0.01493

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508100   14.208060    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448811    3.721901   14.196143    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734304    1.503173   14.205922    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018971    3.721190   14.199102    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317157    4.486411   16.290666    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987318    2.292292   16.413627    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732013    4.477044   16.351101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457699    2.268964   16.355017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732742    5.933492   14.218275    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018731    8.177691   14.191382    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300410    5.947392   14.201385    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584772    8.179867   14.191790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588689    6.717598   16.288989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292929    8.948491   16.295357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019629    6.715490   16.282944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281447    1.508952   14.222456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582922    3.719726   14.190329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145971    4.485745   16.266105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586861    2.252394   16.283754    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163690    5.950936   14.190241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446701    8.177381   14.185524    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729124    8.924672   16.272194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440624    6.706624   16.280765    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162938    8.937603   16.275820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291096    1.243282   20.078165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172209    2.112597   19.058791    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856961    2.107749   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976268    4.108917   19.602071    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986468    3.313268   17.549514    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762150    3.564235   20.066970    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963365    4.740155   19.057802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516909    1.276324   20.757090    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295557    3.279080   19.989554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423468    5.835864   20.841492    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680498    6.529005   20.949426    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812610    8.678228   20.058834    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002308    8.763286   19.026795    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599330    7.845526   20.432895    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967935    8.473234   18.991412    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642346    5.537160   20.262342    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522981    7.104000   20.535771    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496910    2.130148   19.994136    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953390    4.035700   19.372067    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092093    8.673118   19.953009    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879250    2.166613   21.035082    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029560    6.698087   21.057547    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828051    8.690558   19.997205    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259455    4.443280   19.954217    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010639    6.281153   20.820543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:54  -6.55   +inf  -266.151542    2             
iter:   2  12:50:57  -6.78  -4.34  -266.151497    2             
iter:   3  12:52:00  -7.53  -4.45  -266.151482    2             

Converged after 3 iterations.

Dipole moment: (35.930154, 24.896602, -0.928964) |e|*Ang

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

Kinetic:       -613.405297
Potential:     +460.039258
External:        +0.000000
XC:            -123.441255
Entropy (-ST):   -0.545760
Local:          +10.928692
--------------------------
Free energy:   -266.424362
Extrapolated:  -266.151482

Fermi level: -3.08471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36116    0.23518
  0   295     -3.26258    0.21388
  0   296     -3.21975    0.19855
  0   297     -3.11058    0.14108

  1   294     -3.47340    0.24498
  1   295     -3.35773    0.23470
  1   296     -3.31590    0.22746
  1   297     -3.20040    0.19019



Forces in eV/Ang:
  0 Cu   -0.00240    0.00571    0.04596
  1 Cu    0.00582   -0.00440    0.04797
  2 Cu   -0.00213   -0.00493    0.04073
  3 Cu   -0.00028   -0.00384    0.05171
  4 Cu   -0.00073    0.00511   -0.00175
  5 Cu   -0.00178    0.02665   -0.03274
  6 Cu    0.00038   -0.00609   -0.01994
  7 Cu    0.01109    0.02482   -0.01280
  8 Cu    0.00716    0.00452    0.00583
  9 Cu   -0.00004    0.00110    0.00281
 10 Cu   -0.00119   -0.00002   -0.00344
 11 Cu    0.00015    0.00339   -0.00352
 12 Cu    0.00989    0.00738   -0.00593
 13 Cu    0.00490    0.00442    0.00769
 14 Cu    0.00138    0.03785   -0.00071
 15 Cu    0.01233    0.00950    0.02244
 16 Cu   -0.00116    0.00538    0.04636
 17 Cu    0.00426    0.00497    0.04207
 18 Cu   -0.00085    0.00582    0.04641
 19 Cu    0.00794   -0.00319    0.03953
 20 Cu   -0.00307    0.00012   -0.01372
 21 Cu   -0.01111    0.03052   -0.01995
 22 Cu   -0.00988    0.02380   -0.00807
 23 Cu    0.00018   -0.00066    0.00564
 24 Cu    0.00036    0.00254   -0.00251
 25 Cu   -0.00013    0.00234   -0.00045
 26 Cu    0.00128    0.00087   -0.00201
 27 Cu    0.00015    0.00804   -0.00093
 28 Cu    0.00018    0.00507   -0.00168
 29 Cu    0.00357    0.00735    0.00061
 30 Cu    0.00599    0.00050    0.04331
 31 Cu   -0.00398   -0.00490    0.03043
 32 Cu   -0.01348    0.04015    0.07557
 33 Cu   -0.00487    0.01488   -0.02856
 34 Cu   -0.00364    0.00384    0.00422
 35 Cu    0.00005    0.00083   -0.00198
 36 Cu   -0.00591    0.00612   -0.00761
 37 Cu    0.00741    0.00328   -0.00220
 38 Cu    0.00387    0.01095    0.04031
 39 Cu   -0.01054   -0.00115    0.04029
 40 Cu   -0.00648    0.01245   -0.03069
 41 Cu    0.00472   -0.02601    0.01177
 42 Cu    0.01865    0.02296   -0.02809
 43 Cu   -0.00035    0.00126   -0.00063
 44 Cu   -0.00055    0.00176   -0.00245
 45 Cu    0.00031   -0.00300   -0.00505
 46 Cu   -0.00185    0.00560   -0.00263
 47 Cu    0.00429    0.00656    0.00014
 48 H     0.01521   -0.01542   -0.00354
 49 H     0.00065   -0.00447    0.03663
 50 H     0.02000   -0.03262    0.01823
 51 H     0.04342    0.04474    0.07012
 52 H     0.01186   -0.31692   -0.40687
 53 H    -0.01097    0.00809    0.00996
 54 H    -0.00918    0.00531   -0.00333
 55 H     0.01796   -0.02890    0.00996
 56 H     0.01026    0.07047    0.03332
 57 H    -0.00192    0.00963    0.00228
 58 H    -0.00860    0.00152   -0.00101
 59 H    -0.01061   -0.00280    0.00230
 60 H    -0.00845   -0.00486    0.01992
 61 H    -0.00990   -0.01587    0.00851
 62 H    -0.00283   -0.01058    0.00861
 63 H    -0.00404   -0.02981    0.02913
 64 H    -0.00237   -0.01520    0.00251
 65 O    -0.00932    0.01013   -0.04525
 66 O     0.03304    0.07117    0.06632
 67 O    -0.00232   -0.01539   -0.00416
 68 O     0.01902   -0.04214    0.02642
 69 O     0.00936   -0.00627    0.00034
 70 O     0.01413   -0.01314   -0.03373
 71 O    -0.00437   -0.01086    0.01987
 72 O     0.01950   -0.04799   -0.01347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508101   14.208059    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448810    3.721901   14.196149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734302    1.503174   14.205926    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018968    3.721190   14.199102    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317151    4.486408   16.290677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987321    2.292297   16.413641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732016    4.477046   16.351110    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457684    2.268955   16.355010    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732739    5.933490   14.218278    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018729    8.177690   14.191380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300409    5.947392   14.201385    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584771    8.179867   14.191787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588687    6.717597   16.288991    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292925    8.948492   16.295361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019626    6.715488   16.282950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281444    1.508952   14.222454    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582922    3.719728   14.190329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145968    4.485744   16.266102    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252396   16.283760    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163689    5.950935   14.190242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446700    8.177380   14.185523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729122    8.924671   16.272197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440622    6.706620   16.280771    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162937    8.937602   16.275823    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291128    1.243236   20.078165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172277    2.112601   19.058891    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856984    2.107710   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976308    4.108935   19.602111    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986532    3.313280   17.549520    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762146    3.564247   20.066972    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963377    4.740158   19.057751    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516923    1.276286   20.757091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295596    3.279082   19.989570    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423461    5.835872   20.841486    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680484    6.528993   20.949428    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812575    8.678225   20.058836    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002284    8.763259   19.026868    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599327    7.845514   20.432899    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967936    8.473231   18.991432    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642381    5.537184   20.262379    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522960    7.104023   20.535757    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496840    2.130188   19.993981    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953431    4.035695   19.372071    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092092    8.673088   19.952990    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879255    2.166569   21.035093    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029521    6.698027   21.057561    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828110    8.690549   19.997088    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259515    4.443205   19.954246    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010652    6.281035   20.820523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:47  -5.66   +inf  -266.152338    3             
iter:   2  12:56:50  -5.72  -3.84  -266.151987    3             
iter:   3  12:57:53  -6.55  -3.94  -266.151557    2             
iter:   4  12:58:56  -6.98  -4.64  -266.151512    2             
iter:   5  13:00:00  -7.36  -5.09  -266.151510    2             
iter:   6  13:01:03  -8.29  -5.29  -266.151508    1             

Converged after 6 iterations.

Dipole moment: (35.928121, 24.896708, -0.928247) |e|*Ang

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

Kinetic:       -613.400288
Potential:     +460.037612
External:        +0.000000
XC:            -123.443985
Entropy (-ST):   -0.545754
Local:          +10.928030
--------------------------
Free energy:   -266.424385
Extrapolated:  -266.151508

Fermi level: -3.08408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36033    0.23515
  0   295     -3.26194    0.21388
  0   296     -3.21922    0.19859
  0   297     -3.10996    0.14109

  1   294     -3.47275    0.24497
  1   295     -3.35702    0.23469
  1   296     -3.31523    0.22746
  1   297     -3.19976    0.19019



Forces in eV/Ang:
  0 Cu   -0.00232    0.00608    0.04700
  1 Cu    0.00590   -0.00490    0.04903
  2 Cu   -0.00222   -0.00456    0.04177
  3 Cu   -0.00029   -0.00429    0.05272
  4 Cu   -0.00074    0.00444   -0.00168
  5 Cu   -0.00176    0.02675   -0.03266
  6 Cu    0.00044   -0.00682   -0.01984
  7 Cu    0.01115    0.02493   -0.01275
  8 Cu    0.00718    0.00437    0.00443
  9 Cu   -0.00012    0.00064    0.00175
 10 Cu   -0.00123   -0.00025   -0.00501
 11 Cu    0.00020    0.00294   -0.00491
 12 Cu    0.01011    0.00790   -0.00818
 13 Cu    0.00384    0.00521    0.00488
 14 Cu    0.00094    0.03747   -0.00184
 15 Cu    0.01267    0.01014    0.02008
 16 Cu   -0.00116    0.00498    0.04737
 17 Cu    0.00423    0.00544    0.04303
 18 Cu   -0.00083    0.00544    0.04736
 19 Cu    0.00797   -0.00272    0.04049
 20 Cu   -0.00312    0.00084   -0.01363
 21 Cu   -0.01115    0.03042   -0.01986
 22 Cu   -0.00986    0.02364   -0.00789
 23 Cu    0.00012   -0.00053    0.00483
 24 Cu    0.00038    0.00312   -0.00393
 25 Cu   -0.00016    0.00251   -0.00124
 26 Cu    0.00135    0.00141   -0.00335
 27 Cu    0.00055    0.00782   -0.00286
 28 Cu    0.00050    0.00462   -0.00531
 29 Cu    0.00353    0.00705   -0.00178
 30 Cu    0.00599    0.00088    0.04433
 31 Cu   -0.00404   -0.00539    0.03151
 32 Cu   -0.01355    0.04033    0.07572
 33 Cu   -0.00493    0.01423   -0.02840
 34 Cu   -0.00363    0.00371    0.00269
 35 Cu    0.00002    0.00032   -0.00319
 36 Cu   -0.00567    0.00654   -0.00925
 37 Cu    0.00801    0.00337   -0.00622
 38 Cu    0.00384    0.01058    0.04129
 39 Cu   -0.01054   -0.00073    0.04126
 40 Cu   -0.00645    0.01309   -0.03061
 41 Cu    0.00475   -0.02538    0.01195
 42 Cu    0.01867    0.02283   -0.02796
 43 Cu   -0.00026    0.00146   -0.00150
 44 Cu   -0.00064    0.00235   -0.00380
 45 Cu   -0.00018   -0.00325   -0.00862
 46 Cu   -0.00219    0.00525   -0.00446
 47 Cu    0.00443    0.00618   -0.00294
 48 H     0.01338   -0.01224   -0.00381
 49 H    -0.00375   -0.00496    0.02388
 50 H     0.01856   -0.03239    0.01858
 51 H     0.04379    0.04460    0.06978
 52 H     0.01174   -0.31684   -0.40700
 53 H    -0.01099    0.00776    0.00993
 54 H    -0.00732    0.00376    0.00173
 55 H     0.01798   -0.02852    0.01010
 56 H     0.00989    0.07078    0.03305
 57 H    -0.00041    0.00666    0.00149
 58 H    -0.00723    0.00148   -0.00087
 59 H    -0.00754   -0.00290    0.00219
 60 H    -0.00700   -0.00421    0.01059
 61 H    -0.00984   -0.01621    0.00865
 62 H    -0.00306   -0.01111    0.00667
 63 H    -0.00631   -0.03413    0.02566
 64 H     0.00036   -0.01975    0.00416
 65 O     0.00022    0.00226   -0.02675
 66 O     0.03258    0.07160    0.06738
 67 O    -0.00190   -0.01386   -0.00045
 68 O     0.02009   -0.04172    0.02656
 69 O     0.00508   -0.00198    0.00095
 70 O     0.00537   -0.01443   -0.01970
 71 O    -0.00541   -0.00593    0.01457
 72 O     0.01880   -0.03405   -0.01039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508102   14.208057    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448808    3.721901   14.196156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734299    1.503175   14.205929    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018964    3.721190   14.199101    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317144    4.486406   16.290689    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987325    2.292304   16.413659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732020    4.477049   16.351120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457666    2.268944   16.355000    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732736    5.933488   14.218281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018726    8.177688   14.191377    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300408    5.947392   14.201384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584769    8.179867   14.191783    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588685    6.717595   16.288994    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292920    8.948493   16.295365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019622    6.715485   16.282958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281440    1.508953   14.222450    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582921    3.719730   14.190329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145963    4.485744   16.266099    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252398   16.283765    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163688    5.950934   14.190244    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446699    8.177378   14.185521    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729119    8.924670   16.272199    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440619    6.706617   16.280777    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162936    8.937602   16.275827    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291164    1.243187   20.078163    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172353    2.112605   19.058991    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857011    2.107663   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976357    4.108958   19.602159    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986610    3.313296   17.549528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762140    3.564260   20.066975    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963394    4.740159   19.057697    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516941    1.276241   20.757092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295643    3.279084   19.989589    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423455    5.835877   20.841477    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680470    6.528979   20.949430    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812540    8.678222   20.058838    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002258    8.763228   19.026939    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599324    7.845498   20.432903    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967937    8.473227   18.991453    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642419    5.537206   20.262418    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522940    7.104044   20.535743    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496768    2.130229   19.993816    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953481    4.035688   19.372077    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092092    8.673054   19.952972    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879263    2.166514   21.035106    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029479    6.697958   21.057579    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828171    8.690536   19.996964    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259587    4.443119   19.954273    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010667    6.280909   20.820502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:44  -6.21   +inf  -266.151743    2             
iter:   2  13:03:47  -6.36  -4.16  -266.151629    2             
iter:   3  13:04:50  -7.16  -4.26  -266.151551    2             
iter:   4  13:05:54  -7.14  -4.99  -266.151532    2             
iter:   5  13:06:57  -7.65  -5.27  -266.151526    2             

Converged after 5 iterations.

Dipole moment: (35.925428, 24.896833, -0.928023) |e|*Ang

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

Kinetic:       -613.384109
Potential:     +460.025018
External:        +0.000000
XC:            -123.447763
Entropy (-ST):   -0.545756
Local:          +10.928207
--------------------------
Free energy:   -266.424404
Extrapolated:  -266.151526

Fermi level: -3.08399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36026    0.23516
  0   295     -3.26186    0.21388
  0   296     -3.21914    0.19859
  0   297     -3.10990    0.14110

  1   294     -3.47266    0.24497
  1   295     -3.35694    0.23469
  1   296     -3.31515    0.22746
  1   297     -3.19967    0.19019



Forces in eV/Ang:
  0 Cu   -0.00232    0.00624    0.04675
  1 Cu    0.00591   -0.00510    0.04877
  2 Cu   -0.00221   -0.00440    0.04151
  3 Cu   -0.00030   -0.00450    0.05249
  4 Cu   -0.00074    0.00412   -0.00189
  5 Cu   -0.00176    0.02683   -0.03292
  6 Cu    0.00044   -0.00715   -0.02008
  7 Cu    0.01116    0.02501   -0.01300
  8 Cu    0.00720    0.00431    0.00418
  9 Cu   -0.00011    0.00045    0.00169
 10 Cu   -0.00127   -0.00029   -0.00528
 11 Cu    0.00017    0.00278   -0.00503
 12 Cu    0.01006    0.00784   -0.00821
 13 Cu    0.00376    0.00527    0.00487
 14 Cu    0.00092    0.03734   -0.00187
 15 Cu    0.01282    0.01023    0.01994
 16 Cu   -0.00115    0.00480    0.04705
 17 Cu    0.00422    0.00564    0.04272
 18 Cu   -0.00082    0.00527    0.04703
 19 Cu    0.00798   -0.00251    0.04016
 20 Cu   -0.00311    0.00116   -0.01388
 21 Cu   -0.01113    0.03037   -0.02007
 22 Cu   -0.00987    0.02359   -0.00807
 23 Cu    0.00009   -0.00050    0.00485
 24 Cu    0.00039    0.00329   -0.00415
 25 Cu   -0.00014    0.00259   -0.00131
 26 Cu    0.00139    0.00156   -0.00356
 27 Cu    0.00061    0.00785   -0.00315
 28 Cu    0.00050    0.00466   -0.00550
 29 Cu    0.00344    0.00705   -0.00190
 30 Cu    0.00598    0.00106    0.04409
 31 Cu   -0.00405   -0.00558    0.03127
 32 Cu   -0.01356    0.04039    0.07544
 33 Cu   -0.00494    0.01389   -0.02860
 34 Cu   -0.00360    0.00363    0.00240
 35 Cu    0.00005    0.00015   -0.00334
 36 Cu   -0.00555    0.00651   -0.00946
 37 Cu    0.00804    0.00337   -0.00620
 38 Cu    0.00383    0.01040    0.04099
 39 Cu   -0.01054   -0.00052    0.04092
 40 Cu   -0.00647    0.01342   -0.03083
 41 Cu    0.00475   -0.02508    0.01173
 42 Cu    0.01866    0.02276   -0.02817
 43 Cu   -0.00024    0.00154   -0.00156
 44 Cu   -0.00068    0.00254   -0.00400
 45 Cu   -0.00022   -0.00324   -0.00868
 46 Cu   -0.00214    0.00525   -0.00467
 47 Cu    0.00448    0.00620   -0.00320
 48 H     0.01087   -0.00827   -0.00488
 49 H    -0.00786   -0.00515    0.01209
 50 H     0.01774   -0.03237    0.01851
 51 H     0.04428    0.04447    0.06972
 52 H     0.01182   -0.31679   -0.40688
 53 H    -0.01174    0.00623    0.01006
 54 H    -0.00576    0.00212    0.00612
 55 H     0.01805   -0.02871    0.00991
 56 H     0.00988    0.07091    0.03289
 57 H     0.00092    0.00394    0.00092
 58 H    -0.00571    0.00119   -0.00074
 59 H    -0.00401   -0.00291    0.00150
 60 H    -0.00539   -0.00360    0.00185
 61 H    -0.00972   -0.01645    0.00860
 62 H    -0.00329   -0.01150    0.00494
 63 H    -0.00827   -0.03864    0.02238
 64 H     0.00290   -0.02420    0.00540
 65 O     0.00536   -0.00082   -0.01746
 66 O     0.03259    0.07180    0.06771
 67 O    -0.00154   -0.01309    0.00114
 68 O     0.02086   -0.04181    0.02690
 69 O     0.00273   -0.00017    0.00124
 70 O     0.00141   -0.01553   -0.01260
 71 O    -0.00570   -0.00353    0.01124
 72 O     0.01872   -0.02750   -0.00882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508103   14.208055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448807    3.721901   14.196164    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734296    1.503176   14.205932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018959    3.721191   14.199099    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317135    4.486403   16.290703    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987329    2.292312   16.413678    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732024    4.477052   16.351131    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457644    2.268931   16.354988    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732733    5.933485   14.218284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018723    8.177686   14.191373    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300406    5.947393   14.201383    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584767    8.179867   14.191779    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588682    6.717593   16.288996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292914    8.948493   16.295369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019618    6.715482   16.282966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281435    1.508953   14.222446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582921    3.719732   14.190328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145958    4.485744   16.266094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252401   16.283770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163687    5.950933   14.190246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446698    8.177377   14.185519    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729115    8.924669   16.272200    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440616    6.706612   16.280783    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162934    8.937602   16.275831    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291200    1.243139   20.078158    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172432    2.112610   19.059080    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857041    2.107608   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976417    4.108984   19.602215    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986703    3.313315   17.549538    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762132    3.564272   20.066978    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963419    4.740157   19.057645    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516961    1.276186   20.757092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295699    3.279086   19.989612    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423451    5.835876   20.841465    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680458    6.528962   20.949433    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812506    8.678219   20.058839    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002230    8.763193   19.027002    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599320    7.845479   20.432909    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967938    8.473220   18.991473    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642460    5.537221   20.262456    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522922    7.104057   20.535729    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496698    2.130266   19.993651    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953539    4.035681   19.372085    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092092    8.673016   19.952956    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879273    2.166449   21.035122    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029437    6.697883   21.057600    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828231    8.690518   19.996841    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259671    4.443025   19.954295    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010684    6.280781   20.820482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -6.12   +inf  -266.151976    2             
iter:   2  13:09:52  -5.93  -3.96  -266.151782    2             
iter:   3  13:10:55  -6.80  -4.04  -266.151559    2             
iter:   4  13:11:59  -7.01  -5.06  -266.151539    2             
iter:   5  13:13:02  -8.18  -5.38  -266.151537    2             

Converged after 5 iterations.

Dipole moment: (35.922786, 24.896818, -0.927938) |e|*Ang

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

Kinetic:       -613.375165
Potential:     +460.018915
External:        +0.000000
XC:            -123.450535
Entropy (-ST):   -0.545754
Local:          +10.928125
--------------------------
Free energy:   -266.424414
Extrapolated:  -266.151537

Fermi level: -3.08386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36012    0.23516
  0   295     -3.26173    0.21388
  0   296     -3.21901    0.19859
  0   297     -3.10977    0.14110

  1   294     -3.47253    0.24497
  1   295     -3.35681    0.23469
  1   296     -3.31502    0.22746
  1   297     -3.19955    0.19019



Forces in eV/Ang:
  0 Cu   -0.00228    0.00624    0.04693
  1 Cu    0.00592   -0.00508    0.04894
  2 Cu   -0.00225   -0.00441    0.04168
  3 Cu   -0.00028   -0.00447    0.05266
  4 Cu   -0.00074    0.00417   -0.00176
  5 Cu   -0.00175    0.02683   -0.03278
  6 Cu    0.00043   -0.00710   -0.01996
  7 Cu    0.01114    0.02501   -0.01290
  8 Cu    0.00717    0.00430    0.00425
  9 Cu   -0.00009    0.00049    0.00165
 10 Cu   -0.00125   -0.00029   -0.00522
 11 Cu    0.00020    0.00280   -0.00498
 12 Cu    0.01010    0.00786   -0.00825
 13 Cu    0.00372    0.00516    0.00476
 14 Cu    0.00086    0.03733   -0.00187
 15 Cu    0.01288    0.01020    0.02000
 16 Cu   -0.00117    0.00482    0.04723
 17 Cu    0.00419    0.00563    0.04290
 18 Cu   -0.00079    0.00528    0.04724
 19 Cu    0.00801   -0.00254    0.04033
 20 Cu   -0.00312    0.00111   -0.01379
 21 Cu   -0.01114    0.03036   -0.01993
 22 Cu   -0.00988    0.02359   -0.00795
 23 Cu    0.00011   -0.00047    0.00484
 24 Cu    0.00036    0.00327   -0.00403
 25 Cu   -0.00017    0.00254   -0.00127
 26 Cu    0.00140    0.00155   -0.00346
 27 Cu    0.00060    0.00787   -0.00303
 28 Cu    0.00053    0.00466   -0.00546
 29 Cu    0.00347    0.00710   -0.00191
 30 Cu    0.00598    0.00104    0.04425
 31 Cu   -0.00408   -0.00557    0.03145
 32 Cu   -0.01356    0.04039    0.07553
 33 Cu   -0.00493    0.01395   -0.02846
 34 Cu   -0.00357    0.00365    0.00254
 35 Cu    0.00001    0.00014   -0.00328
 36 Cu   -0.00554    0.00650   -0.00929
 37 Cu    0.00803    0.00331   -0.00635
 38 Cu    0.00381    0.01042    0.04118
 39 Cu   -0.01054   -0.00054    0.04113
 40 Cu   -0.00647    0.01338   -0.03070
 41 Cu    0.00476   -0.02513    0.01186
 42 Cu    0.01868    0.02275   -0.02798
 43 Cu   -0.00020    0.00155   -0.00158
 44 Cu   -0.00066    0.00251   -0.00390
 45 Cu   -0.00021   -0.00322   -0.00873
 46 Cu   -0.00216    0.00530   -0.00458
 47 Cu    0.00444    0.00618   -0.00317
 48 H     0.00845   -0.00429   -0.00563
 49 H    -0.01189   -0.00547    0.00036
 50 H     0.01691   -0.03236    0.01855
 51 H     0.04468    0.04430    0.06955
 52 H     0.01185   -0.31671   -0.40677
 53 H    -0.01241    0.00474    0.01012
 54 H    -0.00415    0.00055    0.01045
 55 H     0.01804   -0.02895    0.00976
 56 H     0.00981    0.07094    0.03272
 57 H     0.00223    0.00123    0.00031
 58 H    -0.00419    0.00102   -0.00058
 59 H    -0.00052   -0.00295    0.00106
 60 H    -0.00390   -0.00302   -0.00674
 61 H    -0.00967   -0.01678    0.00866
 62 H    -0.00355   -0.01193    0.00314
 63 H    -0.01026   -0.04298    0.01908
 64 H     0.00545   -0.02849    0.00676
 65 O     0.01253   -0.00531   -0.00391
 66 O     0.03235    0.07169    0.06787
 67 O    -0.00120   -0.01216    0.00329
 68 O     0.02187   -0.04179    0.02698
 69 O    -0.00046    0.00270    0.00150
 70 O    -0.00425   -0.01665   -0.00256
 71 O    -0.00646   -0.00012    0.00637
 72 O     0.01841   -0.01796   -0.00671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508105   14.208052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448804    3.721900   14.196173    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734291    1.503177   14.205936    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018954    3.721191   14.199097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317124    4.486399   16.290720    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987334    2.292322   16.413703    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732030    4.477056   16.351145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457617    2.268914   16.354972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732728    5.933482   14.218288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018719    8.177684   14.191369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300404    5.947393   14.201381    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584765    8.179867   14.191772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588679    6.717590   16.288998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292907    8.948495   16.295374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019612    6.715479   16.282976    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281429    1.508954   14.222440    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582920    3.719734   14.190327    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145952    4.485744   16.266088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252405   16.283775    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163685    5.950931   14.190247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446696    8.177375   14.185516    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729110    8.924667   16.272200    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440612    6.706606   16.280790    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162932    8.937601   16.275835    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291238    1.243091   20.078149    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172520    2.112614   19.059152    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857076    2.107536   20.849393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976495    4.109017   19.602286    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986823    3.313340   17.549551    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762118    3.564282   20.066983    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963457    4.740148   19.057592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516988    1.276116   20.757093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295771    3.279090   19.989640    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423451    5.835865   20.841448    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680447    6.528938   20.949437    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812476    8.678214   20.058838    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002200    8.763149   19.027052    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599315    7.845453   20.432916    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967938    8.473210   18.991491    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642504    5.537223   20.262492    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522909    7.104057   20.535717    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496632    2.130300   19.993482    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953613    4.035671   19.372097    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092095    8.672970   19.952943    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879290    2.166365   21.035143    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029392    6.697797   21.057629    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828289    8.690491   19.996716    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259777    4.442914   19.954308    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010706    6.280649   20.820464    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:52  -6.24   +inf  -266.151816    2             
iter:   2  13:15:55  -6.17  -4.07  -266.151684    2             
iter:   3  13:16:59  -7.02  -4.17  -266.151562    2             
iter:   4  13:18:02  -7.08  -5.05  -266.151545    2             
iter:   5  13:19:05  -8.20  -5.41  -266.151541    2             

Converged after 5 iterations.

Dipole moment: (35.920113, 24.896795, -0.927767) |e|*Ang

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

Kinetic:       -613.369592
Potential:     +460.015890
External:        +0.000000
XC:            -123.452804
Entropy (-ST):   -0.545754
Local:          +10.927842
--------------------------
Free energy:   -266.424418
Extrapolated:  -266.151541

Fermi level: -3.08375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36002    0.23516
  0   295     -3.26162    0.21388
  0   296     -3.21890    0.19859
  0   297     -3.10966    0.14110

  1   294     -3.47242    0.24497
  1   295     -3.35670    0.23469
  1   296     -3.31491    0.22746
  1   297     -3.19944    0.19019



Forces in eV/Ang:
  0 Cu   -0.00233    0.00622    0.04683
  1 Cu    0.00590   -0.00507    0.04883
  2 Cu   -0.00220   -0.00441    0.04158
  3 Cu   -0.00030   -0.00448    0.05255
  4 Cu   -0.00074    0.00418   -0.00178
  5 Cu   -0.00175    0.02679   -0.03281
  6 Cu    0.00044   -0.00707   -0.01993
  7 Cu    0.01113    0.02500   -0.01285
  8 Cu    0.00713    0.00426    0.00421
  9 Cu   -0.00005    0.00047    0.00165
 10 Cu   -0.00119   -0.00027   -0.00521
 11 Cu    0.00025    0.00278   -0.00495
 12 Cu    0.01012    0.00796   -0.00834
 13 Cu    0.00355    0.00515    0.00462
 14 Cu    0.00074    0.03722   -0.00188
 15 Cu    0.01307    0.01035    0.02004
 16 Cu   -0.00115    0.00483    0.04717
 17 Cu    0.00423    0.00561    0.04284
 18 Cu   -0.00082    0.00529    0.04717
 19 Cu    0.00798   -0.00255    0.04027
 20 Cu   -0.00314    0.00109   -0.01377
 21 Cu   -0.01113    0.03038   -0.01993
 22 Cu   -0.00988    0.02358   -0.00797
 23 Cu    0.00016   -0.00045    0.00481
 24 Cu    0.00045    0.00328   -0.00400
 25 Cu   -0.00015    0.00256   -0.00122
 26 Cu    0.00136    0.00153   -0.00341
 27 Cu    0.00061    0.00787   -0.00304
 28 Cu    0.00058    0.00455   -0.00560
 29 Cu    0.00356    0.00711   -0.00198
 30 Cu    0.00599    0.00104    0.04414
 31 Cu   -0.00404   -0.00556    0.03134
 32 Cu   -0.01356    0.04039    0.07552
 33 Cu   -0.00495    0.01397   -0.02849
 34 Cu   -0.00358    0.00361    0.00254
 35 Cu   -0.00006    0.00016   -0.00330
 36 Cu   -0.00543    0.00656   -0.00917
 37 Cu    0.00804    0.00332   -0.00653
 38 Cu    0.00383    0.01042    0.04111
 39 Cu   -0.01054   -0.00055    0.04107
 40 Cu   -0.00645    0.01337   -0.03075
 41 Cu    0.00475   -0.02514    0.01183
 42 Cu    0.01867    0.02277   -0.02806
 43 Cu   -0.00027    0.00159   -0.00160
 44 Cu   -0.00068    0.00252   -0.00391
 45 Cu   -0.00016   -0.00319   -0.00884
 46 Cu   -0.00223    0.00526   -0.00458
 47 Cu    0.00436    0.00607   -0.00324
 48 H     0.00611   -0.00043   -0.00639
 49 H    -0.01577   -0.00579   -0.01099
 50 H     0.01603   -0.03236    0.01858
 51 H     0.04510    0.04410    0.06938
 52 H     0.01190   -0.31662   -0.40666
 53 H    -0.01299    0.00330    0.01016
 54 H    -0.00253   -0.00101    0.01467
 55 H     0.01806   -0.02921    0.00960
 56 H     0.00975    0.07097    0.03256
 57 H     0.00349   -0.00143   -0.00028
 58 H    -0.00267    0.00078   -0.00041
 59 H     0.00282   -0.00301    0.00062
 60 H    -0.00251   -0.00248   -0.01487
 61 H    -0.00958   -0.01709    0.00871
 62 H    -0.00377   -0.01234    0.00152
 63 H    -0.01217   -0.04717    0.01590
 64 H     0.00790   -0.03262    0.00806
 65 O     0.01953   -0.00964    0.00920
 66 O     0.03225    0.07176    0.06830
 67 O    -0.00090   -0.01133    0.00529
 68 O     0.02300   -0.04172    0.02710
 69 O    -0.00359    0.00541    0.00176
 70 O    -0.00968   -0.01774    0.00699
 71 O    -0.00727    0.00327    0.00172
 72 O     0.01816   -0.00880   -0.00461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508107   14.208047    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448801    3.721900   14.196184    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734285    1.503179   14.205940    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018946    3.721192   14.199093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317111    4.486394   16.290741    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987340    2.292334   16.413733    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732037    4.477060   16.351163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457583    2.268894   16.354950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732722    5.933478   14.218292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018714    8.177682   14.191362    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300402    5.947394   14.201379    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584762    8.179867   14.191763    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.717587   16.289000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292898    8.948496   16.295378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019604    6.715474   16.282988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281422    1.508955   14.222432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582919    3.719737   14.190326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145944    4.485745   16.266080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252409   16.283780    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163684    5.950929   14.190249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446694    8.177372   14.185512    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729103    8.924664   16.272200    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440607    6.706599   16.280799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162930    8.937600   16.275839    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291275    1.243049   20.078135    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172612    2.112619   19.059190    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857117    2.107446   20.849394    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976595    4.109058   19.602376    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986974    3.313372   17.549568    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762099    3.564288   20.066989    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963512    4.740130   19.057545    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517022    1.276026   20.757093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295862    3.279094   19.989675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423456    5.835838   20.841424    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680440    6.528908   20.949443    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812454    8.678208   20.058835    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002170    8.763097   19.027075    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599310    7.845419   20.432925    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967937    8.473196   18.991507    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642551    5.537206   20.262522    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522904    7.104038   20.535707    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496579    2.130322   19.993328    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953706    4.035658   19.372113    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092099    8.672917   19.952936    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879316    2.166260   21.035170    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029351    6.697699   21.057667    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828337    8.690452   19.996603    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259907    4.442789   19.954304    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010731    6.280525   20.820451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:55  -6.30   +inf  -266.151849    2             
iter:   2  13:21:58  -6.08  -4.03  -266.151710    2             
iter:   3  13:23:01  -6.96  -4.12  -266.151559    2             
iter:   4  13:24:05  -7.35  -5.15  -266.151548    2             
iter:   5  13:25:08  -8.26  -5.45  -266.151545    2             

Converged after 5 iterations.

Dipole moment: (35.917714, 24.896856, -0.927695) |e|*Ang

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

Kinetic:       -613.365265
Potential:     +460.013652
External:        +0.000000
XC:            -123.454376
Entropy (-ST):   -0.545753
Local:          +10.927320
--------------------------
Free energy:   -266.424422
Extrapolated:  -266.151545

Fermi level: -3.08366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35992    0.23516
  0   295     -3.26153    0.21388
  0   296     -3.21881    0.19859
  0   297     -3.10957    0.14110

  1   294     -3.47233    0.24497
  1   295     -3.35661    0.23469
  1   296     -3.31482    0.22746
  1   297     -3.19936    0.19020



Forces in eV/Ang:
  0 Cu   -0.00232    0.00624    0.04689
  1 Cu    0.00590   -0.00507    0.04888
  2 Cu   -0.00220   -0.00440    0.04164
  3 Cu   -0.00029   -0.00448    0.05262
  4 Cu   -0.00074    0.00418   -0.00169
  5 Cu   -0.00174    0.02679   -0.03274
  6 Cu    0.00043   -0.00705   -0.01986
  7 Cu    0.01112    0.02500   -0.01278
  8 Cu    0.00709    0.00423    0.00426
  9 Cu   -0.00001    0.00047    0.00165
 10 Cu   -0.00115   -0.00028   -0.00515
 11 Cu    0.00029    0.00277   -0.00488
 12 Cu    0.01015    0.00800   -0.00837
 13 Cu    0.00347    0.00504    0.00453
 14 Cu    0.00065    0.03716   -0.00187
 15 Cu    0.01321    0.01039    0.02012
 16 Cu   -0.00115    0.00482    0.04725
 17 Cu    0.00422    0.00561    0.04290
 18 Cu   -0.00081    0.00528    0.04726
 19 Cu    0.00798   -0.00255    0.04034
 20 Cu   -0.00315    0.00108   -0.01372
 21 Cu   -0.01113    0.03038   -0.01985
 22 Cu   -0.00990    0.02357   -0.00791
 23 Cu    0.00020   -0.00042    0.00482
 24 Cu    0.00046    0.00329   -0.00389
 25 Cu   -0.00017    0.00255   -0.00114
 26 Cu    0.00135    0.00153   -0.00328
 27 Cu    0.00060    0.00791   -0.00295
 28 Cu    0.00062    0.00453   -0.00555
 29 Cu    0.00360    0.00717   -0.00197
 30 Cu    0.00598    0.00106    0.04420
 31 Cu   -0.00405   -0.00555    0.03141
 32 Cu   -0.01356    0.04040    0.07556
 33 Cu   -0.00495    0.01398   -0.02843
 34 Cu   -0.00356    0.00359    0.00264
 35 Cu   -0.00012    0.00015   -0.00325
 36 Cu   -0.00537    0.00656   -0.00898
 37 Cu    0.00803    0.00326   -0.00660
 38 Cu    0.00382    0.01041    0.04120
 39 Cu   -0.01053   -0.00054    0.04115
 40 Cu   -0.00645    0.01336   -0.03070
 41 Cu    0.00475   -0.02515    0.01189
 42 Cu    0.01868    0.02275   -0.02799
 43 Cu   -0.00028    0.00163   -0.00158
 44 Cu   -0.00068    0.00252   -0.00383
 45 Cu   -0.00013   -0.00316   -0.00883
 46 Cu   -0.00225    0.00529   -0.00451
 47 Cu    0.00430    0.00602   -0.00318
 48 H     0.00415    0.00281   -0.00698
 49 H    -0.01891   -0.00613   -0.02042
 50 H     0.01523   -0.03244    0.01865
 51 H     0.04550    0.04389    0.06921
 52 H     0.01197   -0.31650   -0.40654
 53 H    -0.01337    0.00203    0.01014
 54 H    -0.00107   -0.00235    0.01822
 55 H     0.01807   -0.02952    0.00947
 56 H     0.00971    0.07093    0.03243
 57 H     0.00452   -0.00369   -0.00077
 58 H    -0.00137    0.00053   -0.00024
 59 H     0.00555   -0.00311    0.00030
 60 H    -0.00146   -0.00210   -0.02136
 61 H    -0.00947   -0.01737    0.00877
 62 H    -0.00396   -0.01270    0.00030
 63 H    -0.01370   -0.05059    0.01328
 64 H     0.00990   -0.03595    0.00915
 65 O     0.02611   -0.01365    0.02121
 66 O     0.03226    0.07198    0.06879
 67 O    -0.00069   -0.01066    0.00695
 68 O     0.02420   -0.04168    0.02722
 69 O    -0.00651    0.00791    0.00188
 70 O    -0.01469   -0.01873    0.01554
 71 O    -0.00802    0.00654   -0.00263
 72 O     0.01794   -0.00041   -0.00272

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176037    1.508109   14.208041    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448797    3.721899   14.196197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734279    1.503181   14.205945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018938    3.721192   14.199089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317094    4.486388   16.290767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987347    2.292350   16.413769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732045    4.477065   16.351184    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457541    2.268868   16.354924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732714    5.933473   14.218298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018707    8.177679   14.191355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300398    5.947394   14.201376    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584759    8.179868   14.191753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588669    6.717583   16.289002    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292887    8.948497   16.295382    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019594    6.715469   16.283002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281414    1.508956   14.222422    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582917    3.719740   14.190324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145934    4.485745   16.266070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252414   16.283785    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163682    5.950927   14.190251    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446692    8.177369   14.185507    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729095    8.924661   16.272199    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440601    6.706590   16.280810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162928    8.937599   16.275843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291308    1.243018   20.078113    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172703    2.112623   19.059173    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857163    2.107335   20.849395    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976722    4.109108   19.602485    ( 0.0000,  0.0000,  0.0000)
  52 H      3.987161    3.313411   17.549590    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762071    3.564288   20.066997    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963588    4.740098   19.057512    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517063    1.275914   20.757092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295973    3.279099   19.989717    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423471    5.835790   20.841390    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680441    6.528870   20.949451    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812445    8.678200   20.058829    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002140    8.763036   19.027056    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599304    7.845376   20.432936    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967935    8.473175   18.991516    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642598    5.537161   20.262541    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522912    7.103990   20.535703    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496552    2.130325   19.993211    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953821    4.035642   19.372135    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092106    8.672855   19.952939    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879353    2.166129   21.035204    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029317    6.697595   21.057715    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828366    8.690396   19.996517    ( 0.0000,  0.0000,  0.0000)
  71 O      1.260064    4.442654   19.954273    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010761    6.280424   20.820447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:06  -6.48   +inf  -266.151750    2             
iter:   2  13:29:09  -6.29  -4.14  -266.151654    2             
iter:   3  13:30:12  -7.16  -4.22  -266.151565    2             
iter:   4  13:31:15  -7.62  -5.23  -266.151559    2             

Converged after 4 iterations.

Dipole moment: (35.915985, 24.896878, -0.927980) |e|*Ang

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

Kinetic:       -613.374217
Potential:     +460.022818
External:        +0.000000
XC:            -123.453723
Entropy (-ST):   -0.545747
Local:          +10.926437
--------------------------
Free energy:   -266.424432
Extrapolated:  -266.151559

Fermi level: -3.08368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.35994    0.23516
  0   295     -3.26155    0.21388
  0   296     -3.21884    0.19860
  0   297     -3.10958    0.14110

  1   294     -3.47235    0.24497
  1   295     -3.35663    0.23469
  1   296     -3.31484    0.22746
  1   297     -3.19941    0.19021



Forces in eV/Ang:
  0 Cu   -0.00252    0.00621    0.04735
  1 Cu    0.00580   -0.00502    0.04927
  2 Cu   -0.00200   -0.00438    0.04206
  3 Cu   -0.00036   -0.00450    0.05295
  4 Cu   -0.00076    0.00419   -0.00134
  5 Cu   -0.00175    0.02667   -0.03235
  6 Cu    0.00047   -0.00694   -0.01934
  7 Cu    0.01104    0.02493   -0.01218
  8 Cu    0.00702    0.00413    0.00452
  9 Cu    0.00005    0.00032    0.00199
 10 Cu   -0.00105   -0.00027   -0.00478
 11 Cu    0.00040    0.00265   -0.00449
 12 Cu    0.01016    0.00806   -0.00783
 13 Cu    0.00348    0.00486    0.00478
 14 Cu    0.00051    0.03719   -0.00134
 15 Cu    0.01332    0.01049    0.02067
 16 Cu   -0.00111    0.00482    0.04781
 17 Cu    0.00435    0.00555    0.04345
 18 Cu   -0.00092    0.00530    0.04779
 19 Cu    0.00783   -0.00258    0.04092
 20 Cu   -0.00320    0.00103   -0.01322
 21 Cu   -0.01110    0.03042   -0.01947
 22 Cu   -0.00993    0.02353   -0.00760
 23 Cu    0.00038   -0.00032    0.00488
 24 Cu    0.00066    0.00337   -0.00357
 25 Cu   -0.00011    0.00262   -0.00086
 26 Cu    0.00119    0.00154   -0.00288
 27 Cu    0.00055    0.00792   -0.00223
 28 Cu    0.00072    0.00439   -0.00501
 29 Cu    0.00388    0.00719   -0.00135
 30 Cu    0.00597    0.00111    0.04464
 31 Cu   -0.00387   -0.00545    0.03182
 32 Cu   -0.01349    0.04040    0.07598
 33 Cu   -0.00500    0.01400   -0.02812
 34 Cu   -0.00355    0.00346    0.00288
 35 Cu   -0.00022    0.00011   -0.00301
 36 Cu   -0.00518    0.00656   -0.00802
 37 Cu    0.00803    0.00329   -0.00607
 38 Cu    0.00389    0.01037    0.04173
 39 Cu   -0.01052   -0.00056    0.04170
 40 Cu   -0.00637    0.01337   -0.03041
 41 Cu    0.00471   -0.02516    0.01214
 42 Cu    0.01867    0.02280   -0.02787
 43 Cu   -0.00052    0.00171   -0.00136
 44 Cu   -0.00069    0.00264   -0.00359
 45 Cu    0.00003   -0.00298   -0.00829
 46 Cu   -0.00243    0.00525   -0.00369
 47 Cu    0.00408    0.00595   -0.00259
 48 H     0.00296    0.00485   -0.00733
 49 H    -0.02058   -0.00639   -0.02612
 50 H     0.01464   -0.03273    0.01876
 51 H     0.04592    0.04377    0.06916
 52 H     0.01213   -0.31632   -0.40633
 53 H    -0.01342    0.00113    0.01005
 54 H     0.00014   -0.00333    0.02037
 55 H     0.01820   -0.02992    0.00940
 56 H     0.00978    0.07086    0.03236
 57 H     0.00512   -0.00516   -0.00106
 58 H    -0.00049    0.00020   -0.00006
 59 H     0.00712   -0.00328    0.00016
 60 H    -0.00100   -0.00205   -0.02484
 61 H    -0.00930   -0.01758    0.00880
 62 H    -0.00405   -0.01297   -0.00021
 63 H    -0.01452   -0.05265    0.01173
 64 H     0.01107   -0.03786    0.00979
 65 O     0.03136   -0.01633    0.02948
 66 O     0.03268    0.07272    0.06916
 67 O    -0.00053   -0.01045    0.00784
 68 O     0.02553   -0.04204    0.02765
 69 O    -0.00877    0.00950    0.00189
 70 O    -0.01841   -0.01977    0.02137
 71 O    -0.00815    0.00891   -0.00616
 72 O     0.01793    0.00557   -0.00138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176036    1.508111   14.208034    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448793    3.721898   14.196214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734270    1.503183   14.205951    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018927    3.721193   14.199084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317074    4.486382   16.290799    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987354    2.292368   16.413812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732055    4.477071   16.351211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457491    2.268838   16.354892    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732705    5.933468   14.218305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018700    8.177675   14.191346    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300394    5.947395   14.201373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584755    8.179869   14.191740    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588663    6.717578   16.289005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292873    8.948499   16.295388    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019583    6.715463   16.283020    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281404    1.508957   14.222411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582915    3.719744   14.190322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145922    4.485745   16.266059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252420   16.283791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163679    5.950924   14.190253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446689    8.177366   14.185501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729085    8.924657   16.272198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440594    6.706580   16.280823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162924    8.937597   16.275848    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291333    1.243003   20.078081    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172792    2.112625   19.059082    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857214    2.107199   20.849397    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976880    4.109167   19.602616    ( 0.0000,  0.0000,  0.0000)
  52 H      3.987391    3.313460   17.549617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762035    3.564279   20.067008    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963692    4.740051   19.057497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517115    1.275775   20.757091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296108    3.279106   19.989768    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423497    5.835715   20.841346    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680451    6.528820   20.949462    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812455    8.678190   20.058819    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002112    8.762964   19.026984    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599297    7.845320   20.432950    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967931    8.473148   18.991517    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642643    5.537079   20.262544    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522938    7.103906   20.535707    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496566    2.130301   19.993151    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953961    4.035625   19.372165    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092117    8.672786   19.952956    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879406    2.165969   21.035248    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029296    6.697484   21.057775    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828366    8.690321   19.996474    ( 0.0000,  0.0000,  0.0000)
  71 O      1.260252    4.442509   19.954205    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010795    6.280361   20.820455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:56  -6.89   +inf  -266.151614    2             
iter:   2  13:34:00  -6.74  -4.35  -266.151628    2             
iter:   3  13:35:03  -7.61  -4.44  -266.151579    2             

Converged after 3 iterations.

Dipole moment: (35.915346, 24.897298, -0.927759) |e|*Ang

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

Kinetic:       -613.366522
Potential:     +460.016361
External:        +0.000000
XC:            -123.453439
Entropy (-ST):   -0.545763
Local:          +10.924901
--------------------------
Free energy:   -266.424461
Extrapolated:  -266.151579

Fermi level: -3.08370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36000    0.23516
  0   295     -3.26158    0.21389
  0   296     -3.21885    0.19859
  0   297     -3.10961    0.14111

  1   294     -3.47238    0.24498
  1   295     -3.35666    0.23469
  1   296     -3.31487    0.22746
  1   297     -3.19941    0.19020



Forces in eV/Ang:
  0 Cu   -0.00250    0.00611    0.04673
  1 Cu    0.00582   -0.00502    0.04878
  2 Cu   -0.00209   -0.00452    0.04146
  3 Cu   -0.00036   -0.00446    0.05239
  4 Cu   -0.00083    0.00414   -0.00183
  5 Cu   -0.00182    0.02676   -0.03293
  6 Cu    0.00050   -0.00706   -0.01996
  7 Cu    0.01112    0.02497   -0.01287
  8 Cu    0.00684    0.00417    0.00451
  9 Cu   -0.00007    0.00039    0.00161
 10 Cu   -0.00103   -0.00028   -0.00498
 11 Cu    0.00051    0.00269   -0.00448
 12 Cu    0.01024    0.00793   -0.00821
 13 Cu    0.00365    0.00487    0.00424
 14 Cu    0.00072    0.03700   -0.00194
 15 Cu    0.01337    0.01043    0.02018
 16 Cu   -0.00108    0.00494    0.04708
 17 Cu    0.00439    0.00558    0.04270
 18 Cu   -0.00098    0.00539    0.04697
 19 Cu    0.00788   -0.00258    0.04015
 20 Cu   -0.00304    0.00109   -0.01388
 21 Cu   -0.01110    0.03044   -0.02010
 22 Cu   -0.00983    0.02366   -0.00818
 23 Cu    0.00033   -0.00038    0.00491
 24 Cu    0.00069    0.00336   -0.00364
 25 Cu   -0.00001    0.00250   -0.00081
 26 Cu    0.00130    0.00161   -0.00295
 27 Cu    0.00044    0.00790   -0.00273
 28 Cu    0.00080    0.00463   -0.00556
 29 Cu    0.00389    0.00722   -0.00190
 30 Cu    0.00606    0.00097    0.04414
 31 Cu   -0.00387   -0.00550    0.03127
 32 Cu   -0.01350    0.04035    0.07544
 33 Cu   -0.00494    0.01399   -0.02860
 34 Cu   -0.00332    0.00354    0.00301
 35 Cu   -0.00021    0.00001   -0.00293
 36 Cu   -0.00557    0.00643   -0.00853
 37 Cu    0.00785    0.00319   -0.00681
 38 Cu    0.00391    0.01052    0.04088
 39 Cu   -0.01060   -0.00058    0.04085
 40 Cu   -0.00652    0.01334   -0.03099
 41 Cu    0.00469   -0.02516    0.01153
 42 Cu    0.01857    0.02277   -0.02828
 43 Cu   -0.00048    0.00167   -0.00159
 44 Cu   -0.00082    0.00265   -0.00368
 45 Cu   -0.00001   -0.00300   -0.00883
 46 Cu   -0.00227    0.00536   -0.00440
 47 Cu    0.00407    0.00610   -0.00315
 48 H     0.00303    0.00499   -0.00702
 49 H    -0.02034   -0.00670   -0.02683
 50 H     0.01433   -0.03316    0.01902
 51 H     0.04620    0.04366    0.06912
 52 H     0.01242   -0.31615   -0.40627
 53 H    -0.01289    0.00100    0.00980
 54 H     0.00087   -0.00365    0.02067
 55 H     0.01833   -0.03031    0.00949
 56 H     0.00987    0.07067    0.03239
 57 H     0.00512   -0.00555   -0.00112
 58 H    -0.00027   -0.00006    0.00014
 59 H     0.00695   -0.00353    0.00047
 60 H    -0.00141   -0.00237   -0.02437
 61 H    -0.00914   -0.01772    0.00891
 62 H    -0.00402   -0.01313    0.00010
 63 H    -0.01442   -0.05259    0.01164
 64 H     0.01112   -0.03771    0.00999
 65 O     0.03625   -0.01905    0.03689
 66 O     0.03309    0.07406    0.07123
 67 O    -0.00054   -0.01055    0.00868
 68 O     0.02693   -0.04232    0.02813
 69 O    -0.01084    0.01089    0.00185
 70 O    -0.02186   -0.02054    0.02624
 71 O    -0.00838    0.01130   -0.00910
 72 O     0.01787    0.01091   -0.00014

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176034    1.508113   14.208026    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448788    3.721897   14.196233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734261    1.503186   14.205959    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018915    3.721193   14.199079    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317050    4.486374   16.290836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987364    2.292390   16.413863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732067    4.477077   16.351242    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457431    2.268802   16.354852    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732695    5.933461   14.218313    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018691    8.177671   14.191335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300389    5.947396   14.201370    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584750    8.179870   14.191726    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588655    6.717572   16.289010    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292858    8.948501   16.295394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019570    6.715455   16.283041    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281392    1.508958   14.222398    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582912    3.719748   14.190319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145908    4.485746   16.266047    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252428   16.283796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163675    5.950921   14.190256    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446684    8.177362   14.185494    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729073    8.924653   16.272195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440585    6.706567   16.280840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162918    8.937594   16.275854    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291350    1.243009   20.078039    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172876    2.112625   19.058904    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857270    2.107032   20.849401    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977076    4.109237   19.602774    ( 0.0000,  0.0000,  0.0000)
  52 H      3.987671    3.313521   17.549651    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761990    3.564259   20.067019    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963830    4.739982   19.057504    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517177    1.275604   20.757089    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296273    3.279112   19.989828    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423535    5.835607   20.841288    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680472    6.528758   20.949477    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812486    8.678176   20.058806    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002086    8.762880   19.026849    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599289    7.845251   20.432968    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967924    8.473111   18.991511    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642687    5.536955   20.262529    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522983    7.103779   20.535719    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496637    2.130240   19.993174    ( 0.0000,  0.0000,  0.0000)
  66 O      3.954133    4.035608   19.372210    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092132    8.672706   19.952990    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879482    2.165773   21.035303    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029295    6.697369   21.057848    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828323    8.690221   19.996492    ( 0.0000,  0.0000,  0.0000)
  71 O      1.260475    4.442360   19.954087    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010835    6.280354   20.820482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:02  -6.43   +inf  -266.151739    2             
iter:   2  13:40:05  -7.01  -4.42  -266.151670    2             
iter:   3  13:41:08  -7.61  -4.60  -266.151652    2             

Converged after 3 iterations.

Dipole moment: (35.916468, 24.896945, -0.928585) |e|*Ang

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

Kinetic:       -613.434825
Potential:     +460.077162
External:        +0.000000
XC:            -123.444210
Entropy (-ST):   -0.545728
Local:          +10.923085
--------------------------
Free energy:   -266.424516
Extrapolated:  -266.151652

Fermi level: -3.08382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36001    0.23515
  0   295     -3.26170    0.21389
  0   296     -3.21903    0.19862
  0   297     -3.10971    0.14109

  1   294     -3.47250    0.24498
  1   295     -3.35674    0.23468
  1   296     -3.31496    0.22746
  1   297     -3.19958    0.19023



Forces in eV/Ang:
  0 Cu   -0.00261    0.00642    0.04809
  1 Cu    0.00575   -0.00499    0.04979
  2 Cu   -0.00175   -0.00406    0.04272
  3 Cu   -0.00034   -0.00460    0.05354
  4 Cu   -0.00064    0.00431   -0.00067
  5 Cu   -0.00156    0.02644   -0.03156
  6 Cu    0.00044   -0.00662   -0.01843
  7 Cu    0.01079    0.02486   -0.01106
  8 Cu    0.00717    0.00385    0.00463
  9 Cu    0.00043    0.00012    0.00234
 10 Cu   -0.00080   -0.00026   -0.00425
 11 Cu    0.00041    0.00250   -0.00427
 12 Cu    0.01021    0.00859   -0.00779
 13 Cu    0.00256    0.00437    0.00458
 14 Cu   -0.00044    0.03704   -0.00069
 15 Cu    0.01419    0.01096    0.02169
 16 Cu   -0.00117    0.00454    0.04892
 17 Cu    0.00432    0.00547    0.04447
 18 Cu   -0.00084    0.00511    0.04901
 19 Cu    0.00766   -0.00260    0.04206
 20 Cu   -0.00356    0.00083   -0.01227
 21 Cu   -0.01113    0.03042   -0.01864
 22 Cu   -0.01012    0.02327   -0.00691
 23 Cu    0.00071   -0.00006    0.00472
 24 Cu    0.00075    0.00343   -0.00306
 25 Cu   -0.00026    0.00281   -0.00061
 26 Cu    0.00095    0.00140   -0.00216
 27 Cu    0.00077    0.00808   -0.00106
 28 Cu    0.00084    0.00370   -0.00466
 29 Cu    0.00418    0.00745   -0.00092
 30 Cu    0.00581    0.00145    0.04526
 31 Cu   -0.00386   -0.00535    0.03249
 32 Cu   -0.01346    0.04055    0.07672
 33 Cu   -0.00511    0.01412   -0.02757
 34 Cu   -0.00386    0.00316    0.00301
 35 Cu   -0.00050    0.00025   -0.00302
 36 Cu   -0.00407    0.00687   -0.00627
 37 Cu    0.00831    0.00319   -0.00623
 38 Cu    0.00388    0.01002    0.04292
 39 Cu   -0.01031   -0.00051    0.04298
 40 Cu   -0.00602    0.01335   -0.02973
 41 Cu    0.00472   -0.02522    0.01287
 42 Cu    0.01889    0.02285   -0.02745
 43 Cu   -0.00066    0.00200   -0.00120
 44 Cu   -0.00051    0.00267   -0.00312
 45 Cu    0.00024   -0.00283   -0.00807
 46 Cu   -0.00287    0.00517   -0.00250
 47 Cu    0.00385    0.00538   -0.00192
 48 H     0.00455    0.00281   -0.00611
 49 H    -0.01750   -0.00693   -0.01972
 50 H     0.01460   -0.03355    0.01921
 51 H     0.04647    0.04342    0.06883
 52 H     0.01229   -0.31588   -0.40604
 53 H    -0.01169    0.00168    0.00940
 54 H     0.00069   -0.00295    0.01815
 55 H     0.01841   -0.03058    0.00955
 56 H     0.00984    0.07048    0.03230
 57 H     0.00428   -0.00433   -0.00082
 58 H    -0.00096   -0.00034    0.00023
 59 H     0.00462   -0.00382    0.00111
 60 H    -0.00285   -0.00304   -0.01809
 61 H    -0.00893   -0.01768    0.00894
 62 H    -0.00385   -0.01311    0.00165
 63 H    -0.01305   -0.04975    0.01361
 64 H     0.00953   -0.03476    0.00932
 65 O     0.03721   -0.01906    0.03731
 66 O     0.03382    0.07441    0.07032
 67 O    -0.00089   -0.01122    0.00787
 68 O     0.02785   -0.04206    0.02796
 69 O    -0.01116    0.01087    0.00126
 70 O    -0.02188   -0.02018    0.02512
 71 O    -0.00920    0.01243   -0.00959
 72 O     0.01790    0.01075   -0.00024

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176032    1.508115   14.208016    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448783    3.721895   14.196258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734250    1.503189   14.205969    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018900    3.721193   14.199074    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317021    4.486366   16.290883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987372    2.292415   16.413924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732078    4.477084   16.351283    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457362    2.268759   16.354808    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732683    5.933454   14.218323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018681    8.177666   14.191324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300383    5.947397   14.201367    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584743    8.179871   14.191712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588646    6.717566   16.289019    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292840    8.948501   16.295403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019556    6.715447   16.283068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281377    1.508959   14.222382    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582907    3.719753   14.190317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145894    4.485747   16.266039    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586860    2.252436   16.283802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163670    5.950919   14.190259    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446680    8.177358   14.185487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729059    8.924649   16.272193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440572    6.706552   16.280864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162911    8.937589   16.275864    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291362    1.243034   20.077988    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172964    2.112622   19.058638    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857334    2.106826   20.849407    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977319    4.109320   19.602963    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988013    3.313595   17.549694    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761937    3.564227   20.067032    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964009    4.739891   19.057532    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517254    1.275393   20.757086    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296474    3.279118   19.989900    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423588    5.835461   20.841216    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680506    6.528679   20.949497    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812537    8.678157   20.058789    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002057    8.762777   19.026657    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599282    7.845164   20.432991    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967915    8.473064   18.991498    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642732    5.536786   20.262495    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523048    7.103608   20.535740    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496782    2.130132   19.993301    ( 0.0000,  0.0000,  0.0000)
  66 O      3.954345    4.035594   19.372269    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092150    8.672611   19.953043    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879587    2.165533   21.035371    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029319    6.697249   21.057937    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828230    8.690091   19.996581    ( 0.0000,  0.0000,  0.0000)
  71 O      1.260741    4.442208   19.953907    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010883    6.280414   20.820529    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:52  -5.42   +inf  -266.152656    2             
iter:   2  13:44:55  -5.57  -3.75  -266.152357    2             
iter:   3  13:45:58  -6.33  -3.88  -266.151723    2             
iter:   4  13:47:01  -6.64  -4.58  -266.151685    2             
iter:   5  13:48:05  -6.85  -4.80  -266.151689    2             
iter:   6  13:49:08  -7.85  -5.26  -266.151694    2             

Converged after 6 iterations.

Dipole moment: (35.919232, 24.897864, -0.928322) |e|*Ang

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

Kinetic:       -613.440610
Potential:     +460.078788
External:        +0.000000
XC:            -123.440154
Entropy (-ST):   -0.545749
Local:          +10.923157
--------------------------
Free energy:   -266.424568
Extrapolated:  -266.151694

Fermi level: -3.08409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36038    0.23516
  0   295     -3.26198    0.21389
  0   296     -3.21928    0.19861
  0   297     -3.10999    0.14110

  1   294     -3.47279    0.24498
  1   295     -3.35704    0.23469
  1   296     -3.31525    0.22746
  1   297     -3.19981    0.19021



Forces in eV/Ang:
  0 Cu   -0.00266    0.00626    0.04683
  1 Cu    0.00576   -0.00500    0.04866
  2 Cu   -0.00182   -0.00426    0.04149
  3 Cu   -0.00041   -0.00456    0.05234
  4 Cu   -0.00076    0.00430   -0.00156
  5 Cu   -0.00168    0.02655   -0.03263
  6 Cu    0.00054   -0.00672   -0.01938
  7 Cu    0.01089    0.02490   -0.01220
  8 Cu    0.00675    0.00386    0.00447
  9 Cu    0.00035    0.00021    0.00205
 10 Cu   -0.00059   -0.00022   -0.00436
 11 Cu    0.00061    0.00246   -0.00428
 12 Cu    0.01048    0.00838   -0.00832
 13 Cu    0.00252    0.00422    0.00459
 14 Cu   -0.00049    0.03624   -0.00104
 15 Cu    0.01452    0.01111    0.02155
 16 Cu   -0.00108    0.00470    0.04756
 17 Cu    0.00443    0.00550    0.04312
 18 Cu   -0.00097    0.00525    0.04756
 19 Cu    0.00768   -0.00260    0.04066
 20 Cu   -0.00338    0.00087   -0.01333
 21 Cu   -0.01111    0.03046   -0.01962
 22 Cu   -0.01000    0.02340   -0.00786
 23 Cu    0.00069   -0.00017    0.00472
 24 Cu    0.00086    0.00351   -0.00307
 25 Cu   -0.00018    0.00265   -0.00054
 26 Cu    0.00097    0.00152   -0.00225
 27 Cu    0.00052    0.00817   -0.00179
 28 Cu    0.00081    0.00420   -0.00489
 29 Cu    0.00426    0.00766   -0.00147
 30 Cu    0.00594    0.00125    0.04408
 31 Cu   -0.00378   -0.00540    0.03129
 32 Cu   -0.01346    0.04051    0.07574
 33 Cu   -0.00510    0.01417   -0.02847
 34 Cu   -0.00369    0.00331    0.00331
 35 Cu   -0.00071    0.00012   -0.00302
 36 Cu   -0.00449    0.00652   -0.00712
 37 Cu    0.00783    0.00297   -0.00615
 38 Cu    0.00391    0.01021    0.04148
 39 Cu   -0.01045   -0.00052    0.04148
 40 Cu   -0.00618    0.01330   -0.03078
 41 Cu    0.00466   -0.02526    0.01190
 42 Cu    0.01873    0.02283   -0.02826
 43 Cu   -0.00075    0.00197   -0.00140
 44 Cu   -0.00067    0.00265   -0.00336
 45 Cu    0.00042   -0.00263   -0.00793
 46 Cu   -0.00275    0.00528   -0.00327
 47 Cu    0.00364    0.00551   -0.00222
 48 H     0.00777   -0.00268   -0.00516
 49 H    -0.01239   -0.00669   -0.00373
 50 H     0.01571   -0.03332    0.01893
 51 H     0.04621    0.04271    0.06801
 52 H     0.01217   -0.31586   -0.40606
 53 H    -0.00972    0.00347    0.00891
 54 H    -0.00140   -0.00099    0.01259
 55 H     0.01813   -0.03018    0.00932
 56 H     0.00964    0.06990    0.03221
 57 H     0.00248   -0.00098    0.00013
 58 H    -0.00280   -0.00073    0.00003
 59 H    -0.00058   -0.00400    0.00161
 60 H    -0.00492   -0.00365   -0.00539
 61 H    -0.00878   -0.01744    0.00876
 62 H    -0.00357   -0.01270    0.00429
 63 H    -0.00998   -0.04342    0.01828
 64 H     0.00578   -0.02846    0.00725
 65 O     0.02561   -0.01252    0.01835
 66 O     0.03436    0.07342    0.07011
 67 O    -0.00221   -0.01187    0.00441
 68 O     0.02590   -0.03999    0.02602
 69 O    -0.00597    0.00743   -0.00056
 70 O    -0.01218   -0.01685    0.00896
 71 O    -0.01190    0.00956   -0.00100
 72 O     0.01798   -0.00461   -0.00376

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176029    1.508116   14.208004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448778    3.721891   14.196288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734239    1.503193   14.205984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018884    3.721192   14.199069    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316986    4.486358   16.290939    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987378    2.292443   16.413999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732088    4.477090   16.351334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457282    2.268709   16.354756    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732670    5.933446   14.218334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018669    8.177661   14.191313    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300375    5.947399   14.201366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584733    8.179872   14.191696    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588635    6.717559   16.289033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292818    8.948500   16.295414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019540    6.715438   16.283101    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281358    1.508959   14.222366    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582899    3.719759   14.190314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145879    4.485749   16.266033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586859    2.252445   16.283808    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163662    5.950917   14.190264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446674    8.177354   14.185480    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729044    8.924645   16.272192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440555    6.706533   16.280896    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162899    8.937580   16.275877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291377    1.243062   20.077926    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173075    2.112615   19.058316    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857410    2.106571   20.849416    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977622    4.109416   19.603189    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988435    3.313688   17.549746    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761881    3.564186   20.067045    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964234    4.739777   19.057568    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517349    1.275130   20.757081    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296721    3.279120   19.989987    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423652    5.835279   20.841127    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680549    6.528576   20.949523    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812595    8.678130   20.058771    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002017    8.762649   19.026434    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599276    7.845056   20.433018    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967905    8.473004   18.991488    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642792    5.536584   20.262455    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523126    7.103404   20.535765    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496980    2.129988   19.993492    ( 0.0000,  0.0000,  0.0000)
  66 O      3.954613    4.035579   19.372347    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092170    8.672496   19.953109    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879724    2.165245   21.035452    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029356    6.697109   21.058040    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828105    8.689933   19.996703    ( 0.0000,  0.0000,  0.0000)
  71 O      1.261052    4.442042   19.953677    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010939    6.280505   20.820591    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:49  -6.00   +inf  -266.151807    2             
iter:   2  13:51:52  -7.38  -4.63  -266.151753    2             
iter:   3  13:52:55  -6.48  -4.74  -266.151734    2             
iter:   4  13:53:58  -7.39  -4.86  -266.151737    2             
iter:   5  13:55:02  -7.79  -5.03  -266.151735    2             

Converged after 5 iterations.

Dipole moment: (35.923324, 24.898811, -0.928983) |e|*Ang

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

Kinetic:       -613.453915
Potential:     +460.086899
External:        +0.000000
XC:            -123.434596
Entropy (-ST):   -0.545750
Local:          +10.922751
--------------------------
Free energy:   -266.424611
Extrapolated:  -266.151735

Fermi level: -3.08432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36056    0.23515
  0   295     -3.26220    0.21389
  0   296     -3.21953    0.19862
  0   297     -3.11022    0.14110

  1   294     -3.47304    0.24498
  1   295     -3.35726    0.23468
  1   296     -3.31548    0.22746
  1   297     -3.20008    0.19022



Forces in eV/Ang:
  0 Cu   -0.00259    0.00607    0.04772
  1 Cu    0.00585   -0.00502    0.04962
  2 Cu   -0.00205   -0.00454    0.04246
  3 Cu   -0.00045   -0.00450    0.05338
  4 Cu   -0.00091    0.00430   -0.00092
  5 Cu   -0.00185    0.02656   -0.03211
  6 Cu    0.00063   -0.00679   -0.01889
  7 Cu    0.01102    0.02488   -0.01186
  8 Cu    0.00637    0.00388    0.00455
  9 Cu    0.00012    0.00040    0.00172
 10 Cu   -0.00061   -0.00023   -0.00452
 11 Cu    0.00087    0.00257   -0.00411
 12 Cu    0.01066    0.00797   -0.00819
 13 Cu    0.00328    0.00397    0.00465
 14 Cu   -0.00007    0.03615   -0.00157
 15 Cu    0.01433    0.01086    0.02124
 16 Cu   -0.00099    0.00495    0.04829
 17 Cu    0.00443    0.00557    0.04382
 18 Cu   -0.00099    0.00544    0.04829
 19 Cu    0.00788   -0.00258    0.04133
 20 Cu   -0.00309    0.00089   -0.01303
 21 Cu   -0.01106    0.03051   -0.01909
 22 Cu   -0.00986    0.02358   -0.00733
 23 Cu    0.00058   -0.00020    0.00477
 24 Cu    0.00093    0.00341   -0.00295
 25 Cu   -0.00004    0.00240   -0.00035
 26 Cu    0.00117    0.00160   -0.00217
 27 Cu    0.00028    0.00823   -0.00225
 28 Cu    0.00091    0.00476   -0.00464
 29 Cu    0.00427    0.00780   -0.00150
 30 Cu    0.00609    0.00100    0.04496
 31 Cu   -0.00384   -0.00547    0.03228
 32 Cu   -0.01343    0.04037    0.07616
 33 Cu   -0.00506    0.01420   -0.02777
 34 Cu   -0.00324    0.00348    0.00365
 35 Cu   -0.00070    0.00002   -0.00276
 36 Cu   -0.00519    0.00618   -0.00764
 37 Cu    0.00737    0.00284   -0.00566
 38 Cu    0.00385    0.01051    0.04223
 39 Cu   -0.01064   -0.00054    0.04219
 40 Cu   -0.00641    0.01322   -0.03025
 41 Cu    0.00459   -0.02535    0.01237
 42 Cu    0.01852    0.02281   -0.02748
 43 Cu   -0.00073    0.00186   -0.00151
 44 Cu   -0.00092    0.00256   -0.00330
 45 Cu    0.00050   -0.00263   -0.00752
 46 Cu   -0.00246    0.00562   -0.00380
 47 Cu    0.00346    0.00584   -0.00215
 48 H     0.01221   -0.00977   -0.00360
 49 H    -0.00508   -0.00637    0.01673
 50 H     0.01749   -0.03384    0.01890
 51 H     0.04613    0.04241    0.06766
 52 H     0.01248   -0.31567   -0.40589
 53 H    -0.00724    0.00565    0.00825
 54 H    -0.00354    0.00140    0.00474
 55 H     0.01835   -0.02989    0.00953
 56 H     0.00981    0.06935    0.03238
 57 H     0.00004    0.00338    0.00134
 58 H    -0.00535   -0.00119   -0.00004
 59 H    -0.00710   -0.00437    0.00255
 60 H    -0.00764   -0.00490    0.00976
 61 H    -0.00857   -0.01713    0.00863
 62 H    -0.00323   -0.01238    0.00731
 63 H    -0.00611   -0.03571    0.02409
 64 H     0.00117   -0.02055    0.00485
 65 O     0.01533   -0.00502   -0.00226
 66 O     0.03561    0.07456    0.07149
 67 O    -0.00300   -0.01322    0.00102
 68 O     0.02475   -0.04004    0.02579
 69 O    -0.00105    0.00311   -0.00202
 70 O    -0.00314   -0.01508   -0.00658
 71 O    -0.01217    0.00551    0.00667
 72 O     0.01862   -0.01965   -0.00712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176021    1.508116   14.207989    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448772    3.721887   14.196325    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734226    1.503199   14.206003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018865    3.721190   14.199064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316946    4.486347   16.291007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987386    2.292473   16.414090    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732099    4.477093   16.351396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457187    2.268648   16.354695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732655    5.933436   14.218347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018656    8.177655   14.191302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300366    5.947400   14.201366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584721    8.179874   14.191680    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588619    6.717552   16.289050    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292792    8.948500   16.295429    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019522    6.715430   16.283141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281336    1.508959   14.222348    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582887    3.719766   14.190312    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145860    4.485749   16.266028    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586855    2.252454   16.283818    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163652    5.950915   14.190269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446666    8.177348   14.185472    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729027    8.924641   16.272193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440533    6.706511   16.280934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162882    8.937570   16.275894    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291416    1.243065   20.077860    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173246    2.112605   19.058015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857511    2.106253   20.849429    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978000    4.109529   19.603458    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988956    3.313802   17.549809    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761833    3.564144   20.067055    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964506    4.739646   19.057579    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517465    1.274805   20.757076    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297025    3.279116   19.990093    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423719    5.835072   20.841025    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680593    6.528442   20.949556    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812632    8.678093   20.058755    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001953    8.762484   19.026243    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599272    7.844924   20.433052    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967894    8.472930   18.991493    ( 0.0000,  0.0000,  0.0000)
  63 H      4.642886    5.536373   20.262434    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523198    7.103192   20.535785    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497198    2.129832   19.993674    ( 0.0000,  0.0000,  0.0000)
  66 O      3.954957    4.035569   19.372455    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092186    8.672348   19.953175    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879895    2.164896   21.035545    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029389    6.696925   21.058152    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827981    8.689750   19.996799    ( 0.0000,  0.0000,  0.0000)
  71 O      1.261417    4.441840   19.953418    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011010    6.280566   20.820656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:44  -6.10   +inf  -266.152011    2             
iter:   2  13:58:48  -6.01  -3.96  -266.151984    2             
iter:   3  13:59:51  -6.84  -4.07  -266.151751    2             
iter:   4  14:00:54  -7.45  -4.81  -266.151757    2             

Converged after 4 iterations.

Dipole moment: (35.927937, 24.899405, -0.929074) |e|*Ang

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

Kinetic:       -613.420615
Potential:     +460.054180
External:        +0.000000
XC:            -123.433951
Entropy (-ST):   -0.545766
Local:          +10.921512
--------------------------
Free energy:   -266.424640
Extrapolated:  -266.151757

Fermi level: -3.08465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36086    0.23515
  0   295     -3.26253    0.21389
  0   296     -3.21989    0.19863
  0   297     -3.11056    0.14110

  1   294     -3.47341    0.24498
  1   295     -3.35757    0.23468
  1   296     -3.31581    0.22746
  1   297     -3.20037    0.19021



Forces in eV/Ang:
  0 Cu   -0.00255    0.00613    0.04722
  1 Cu    0.00584   -0.00499    0.04922
  2 Cu   -0.00205   -0.00447    0.04201
  3 Cu   -0.00038   -0.00449    0.05284
  4 Cu   -0.00088    0.00415   -0.00142
  5 Cu   -0.00175    0.02668   -0.03259
  6 Cu    0.00053   -0.00698   -0.01968
  7 Cu    0.01100    0.02492   -0.01254
  8 Cu    0.00667    0.00394    0.00415
  9 Cu   -0.00002    0.00039    0.00086
 10 Cu   -0.00091   -0.00041   -0.00564
 11 Cu    0.00078    0.00274   -0.00476
 12 Cu    0.01039    0.00824   -0.00928
 13 Cu    0.00307    0.00489    0.00272
 14 Cu    0.00045    0.03643   -0.00301
 15 Cu    0.01436    0.01092    0.01934
 16 Cu   -0.00107    0.00487    0.04774
 17 Cu    0.00439    0.00554    0.04334
 18 Cu   -0.00092    0.00535    0.04757
 19 Cu    0.00783   -0.00261    0.04082
 20 Cu   -0.00315    0.00103   -0.01356
 21 Cu   -0.01109    0.03050   -0.01971
 22 Cu   -0.00993    0.02367   -0.00788
 23 Cu    0.00053   -0.00016    0.00451
 24 Cu    0.00081    0.00337   -0.00371
 25 Cu   -0.00005    0.00242   -0.00082
 26 Cu    0.00139    0.00155   -0.00293
 27 Cu    0.00046    0.00790   -0.00336
 28 Cu    0.00114    0.00443   -0.00671
 29 Cu    0.00401    0.00734   -0.00289
 30 Cu    0.00604    0.00106    0.04466
 31 Cu   -0.00390   -0.00548    0.03178
 32 Cu   -0.01355    0.04039    0.07571
 33 Cu   -0.00500    0.01407   -0.02820
 34 Cu   -0.00310    0.00346    0.00289
 35 Cu   -0.00043   -0.00005   -0.00325
 36 Cu   -0.00539    0.00657   -0.00882
 37 Cu    0.00773    0.00294   -0.00817
 38 Cu    0.00387    0.01044    0.04144
 39 Cu   -0.01053   -0.00055    0.04152
 40 Cu   -0.00649    0.01329   -0.03070
 41 Cu    0.00471   -0.02523    0.01193
 42 Cu    0.01859    0.02273   -0.02781
 43 Cu   -0.00048    0.00189   -0.00193
 44 Cu   -0.00092    0.00273   -0.00377
 45 Cu   -0.00001   -0.00324   -0.00962
 46 Cu   -0.00223    0.00547   -0.00511
 47 Cu    0.00390    0.00568   -0.00414
 48 H     0.01686   -0.01668   -0.00166
 49 H     0.00243   -0.00622    0.03455
 50 H     0.01939   -0.03553    0.01953
 51 H     0.04643    0.04289    0.06818
 52 H     0.01332   -0.31510   -0.40593
 53 H    -0.00438    0.00790    0.00744
 54 H    -0.00428    0.00326   -0.00294
 55 H     0.01947   -0.02991    0.01048
 56 H     0.01062    0.06885    0.03317
 57 H    -0.00223    0.00706    0.00233
 58 H    -0.00781   -0.00187    0.00022
 59 H    -0.01298   -0.00513    0.00370
 60 H    -0.01028   -0.00682    0.02182
 61 H    -0.00825   -0.01707    0.00865
 62 H    -0.00292   -0.01264    0.00968
 63 H    -0.00259   -0.02936    0.02907
 64 H    -0.00271   -0.01379    0.00307
 65 O     0.01255   -0.00040   -0.01524
 66 O     0.03671    0.08060    0.07821
 67 O    -0.00284   -0.01548   -0.00069
 68 O     0.02632   -0.04301    0.02884
 69 O     0.00083   -0.00044   -0.00242
 70 O     0.00097   -0.01692   -0.01524
 71 O    -0.00814    0.00221    0.00932
 72 O     0.01984   -0.02787   -0.00874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.176011    1.508116   14.207970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448764    3.721882   14.196363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734211    1.503204   14.206021    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018844    3.721188   14.199056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316897    4.486335   16.291083    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987394    2.292512   16.414190    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732113    4.477095   16.351463    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457075    2.268576   16.354612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732637    5.933426   14.218360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018641    8.177648   14.191287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300354    5.947400   14.201366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584707    8.179876   14.191660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588600    6.717543   16.289064    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292763    8.948501   16.295438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019501    6.715421   16.283183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281312    1.508959   14.222326    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582872    3.719774   14.190309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145835    4.485750   16.266017    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586850    2.252464   16.283819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163640    5.950913   14.190272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446655    8.177341   14.185460    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729006    8.924635   16.272187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440508    6.706486   16.280974    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162860    8.937556   16.275907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291507    1.243002   20.077798    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173522    2.112591   19.057828    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857650    2.105855   20.849450    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978466    4.109660   19.603776    ( 0.0000,  0.0000,  0.0000)
  52 H      3.989598    3.313948   17.549891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761809    3.564111   20.067058    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964828    4.739504   19.057523    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517613    1.274408   20.757075    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297399    3.279100   19.990224    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423779    5.834853   20.840911    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680624    6.528267   20.949597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812616    8.678040   20.058747    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001846    8.762268   19.026150    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599272    7.844763   20.433092    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967884    8.472838   18.991530    ( 0.0000,  0.0000,  0.0000)
  63 H      4.643037    5.536185   20.262459    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523244    7.103008   20.535789    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497425    2.129687   19.993778    ( 0.0000,  0.0000,  0.0000)
  66 O      3.955392    4.035593   19.372630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092200    8.672152   19.953233    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880114    2.164464   21.035668    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029406    6.696672   21.058272    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827881    8.689529   19.996817    ( 0.0000,  0.0000,  0.0000)
  71 O      1.261866    4.441582   19.953140    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011102    6.280546   20.820715    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:41  -6.11   +inf  -266.152165    3             
iter:   2  14:05:44  -5.96  -3.94  -266.152002    2             
iter:   3  14:06:48  -6.80  -4.06  -266.151812    2             
iter:   4  14:07:51  -7.70  -4.78  -266.151809    2             

Converged after 4 iterations.

Dipole moment: (35.931232, 24.900421, -0.930209) |e|*Ang

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

Kinetic:       -613.476830
Potential:     +460.102147
External:        +0.000000
XC:            -123.427744
Entropy (-ST):   -0.545748
Local:          +10.923492
--------------------------
Free energy:   -266.424682
Extrapolated:  -266.151809

Fermi level: -3.08527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36152    0.23516
  0   295     -3.26313    0.21388
  0   296     -3.22046    0.19861
  0   297     -3.11117    0.14110

  1   294     -3.47404    0.24498
  1   295     -3.35822    0.23469
  1   296     -3.31644    0.22746
  1   297     -3.20103    0.19023



Forces in eV/Ang:
  0 Cu   -0.00257    0.00614    0.04781
  1 Cu    0.00579   -0.00496    0.04970
  2 Cu   -0.00200   -0.00449    0.04254
  3 Cu   -0.00033   -0.00444    0.05350
  4 Cu   -0.00093    0.00425   -0.00077
  5 Cu   -0.00168    0.02664   -0.03204
  6 Cu    0.00044   -0.00681   -0.01896
  7 Cu    0.01086    0.02497   -0.01185
  8 Cu    0.00634    0.00377    0.00472
  9 Cu    0.00034    0.00049    0.00127
 10 Cu   -0.00047   -0.00032   -0.00463
 11 Cu    0.00089    0.00259   -0.00401
 12 Cu    0.01052    0.00772   -0.00804
 13 Cu    0.00349    0.00338    0.00475
 14 Cu    0.00007    0.03587   -0.00215
 15 Cu    0.01500    0.01077    0.02141
 16 Cu   -0.00108    0.00489    0.04837
 17 Cu    0.00441    0.00552    0.04387
 18 Cu   -0.00096    0.00537    0.04834
 19 Cu    0.00781   -0.00265    0.04137
 20 Cu   -0.00322    0.00092   -0.01304
 21 Cu   -0.01119    0.03046   -0.01898
 22 Cu   -0.00991    0.02357   -0.00731
 23 Cu    0.00070   -0.00006    0.00477
 24 Cu    0.00084    0.00339   -0.00262
 25 Cu   -0.00021    0.00229   -0.00017
 26 Cu    0.00124    0.00160   -0.00187
 27 Cu    0.00009    0.00845   -0.00250
 28 Cu    0.00084    0.00505   -0.00412
 29 Cu    0.00419    0.00816   -0.00154
 30 Cu    0.00602    0.00106    0.04509
 31 Cu   -0.00391   -0.00542    0.03234
 32 Cu   -0.01350    0.04042    0.07607
 33 Cu   -0.00492    0.01423   -0.02773
 34 Cu   -0.00313    0.00342    0.00396
 35 Cu   -0.00080   -0.00009   -0.00270
 36 Cu   -0.00514    0.00591   -0.00785
 37 Cu    0.00694    0.00246   -0.00459
 38 Cu    0.00391    0.01048    0.04220
 39 Cu   -0.01054   -0.00059    0.04220
 40 Cu   -0.00636    0.01320   -0.03016
 41 Cu    0.00461   -0.02537    0.01245
 42 Cu    0.01864    0.02269   -0.02723
 43 Cu   -0.00047    0.00198   -0.00161
 44 Cu   -0.00076    0.00258   -0.00304
 45 Cu    0.00076   -0.00255   -0.00657
 46 Cu   -0.00196    0.00607   -0.00423
 47 Cu    0.00352    0.00596   -0.00197
 48 H     0.01926   -0.02088   -0.00175
 49 H     0.00658   -0.00546    0.04649
 50 H     0.02223   -0.03631    0.01877
 51 H     0.04726    0.04242    0.06791
 52 H     0.01369   -0.31479   -0.40528
 53 H    -0.00244    0.00855    0.00684
 54 H    -0.00561    0.00443   -0.00885
 55 H     0.02012   -0.02941    0.01031
 56 H     0.01122    0.06838    0.03321
 57 H    -0.00376    0.00951    0.00321
 58 H    -0.00951   -0.00313    0.00007
 59 H    -0.01612   -0.00549    0.00325
 60 H    -0.01083   -0.00744    0.02763
 61 H    -0.00808   -0.01729    0.00824
 62 H    -0.00300   -0.01297    0.01027
 63 H    -0.00006   -0.02629    0.03212
 64 H    -0.00503   -0.01045    0.00135
 65 O    -0.00334    0.01166   -0.04470
 66 O     0.03810    0.07971    0.07636
 67 O    -0.00352   -0.01657   -0.00472
 68 O     0.02324   -0.04369    0.02792
 69 O     0.00848   -0.00699   -0.00463
 70 O     0.01406   -0.01479   -0.03498
 71 O    -0.00881   -0.00435    0.02068
 72 O     0.02108   -0.04854   -0.01316

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175995    1.508114   14.207948    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448755    3.721877   14.196406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734196    1.503210   14.206044    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018821    3.721186   14.199049    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316840    4.486318   16.291174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987404    2.292551   16.414311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732129    4.477091   16.351541    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456948    2.268490   16.354516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732617    5.933414   14.218376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018623    8.177640   14.191274    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300340    5.947399   14.201369    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584691    8.179879   14.191640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588574    6.717534   16.289082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292728    8.948505   16.295455    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019477    6.715414   16.283233    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281285    1.508959   14.222305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582852    3.719782   14.190306    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145804    4.485748   16.266004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586837    2.252472   16.283830    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163625    5.950912   14.190276    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446642    8.177333   14.185450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728984    8.924631   16.272189    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440480    6.706461   16.281020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162832    8.937539   16.275927    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291668    1.242842   20.077740    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173940    2.112578   19.057839    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857847    2.105360   20.849477    ( 0.0000,  0.0000,  0.0000)
  51 H      2.979037    4.109811   19.604148    ( 0.0000,  0.0000,  0.0000)
  52 H      3.990376    3.314125   17.549990    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761824    3.564091   20.067049    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965199    4.739357   19.057360    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517799    1.273933   20.757077    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297857    3.279066   19.990384    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423823    5.834635   20.840790    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680631    6.528040   20.949648    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812522    8.677965   20.058747    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001690    8.761990   19.026200    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599278    7.844569   20.433139    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967876    8.472724   18.991605    ( 0.0000,  0.0000,  0.0000)
  63 H      4.643267    5.536041   20.262552    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523247    7.102871   20.535766    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497572    2.129622   19.993629    ( 0.0000,  0.0000,  0.0000)
  66 O      3.955941    4.035652   19.372871    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092207    8.671896   19.953257    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880371    2.163934   21.035821    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029362    6.696303   21.058390    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827883    8.689276   19.996637    ( 0.0000,  0.0000,  0.0000)
  71 O      1.262406    4.441221   19.952904    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011224    6.280317   20.820742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:52  -6.08   +inf  -266.152102    2             
iter:   2  14:12:55  -6.11  -3.99  -266.152085    2             
iter:   3  14:13:58  -6.90  -4.12  -266.151901    2             
iter:   4  14:15:02  -7.75  -4.70  -266.151907    2             

Converged after 4 iterations.

Dipole moment: (35.931646, 24.900882, -0.929837) |e|*Ang

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

Kinetic:       -613.341955
Potential:     +459.980344
External:        +0.000000
XC:            -123.444456
Entropy (-ST):   -0.545769
Local:          +10.927044
--------------------------
Free energy:   -266.424792
Extrapolated:  -266.151907

Fermi level: -3.08547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36173    0.23516
  0   295     -3.26334    0.21389
  0   296     -3.22067    0.19862
  0   297     -3.11139    0.14111

  1   294     -3.47430    0.24498
  1   295     -3.35841    0.23469
  1   296     -3.31665    0.22746
  1   297     -3.20119    0.19021



Forces in eV/Ang:
  0 Cu   -0.00259    0.00619    0.04675
  1 Cu    0.00581   -0.00504    0.04875
  2 Cu   -0.00202   -0.00441    0.04155
  3 Cu   -0.00035   -0.00458    0.05238
  4 Cu   -0.00098    0.00410   -0.00175
  5 Cu   -0.00172    0.02670   -0.03301
  6 Cu    0.00054   -0.00702   -0.02018
  7 Cu    0.01093    0.02492   -0.01302
  8 Cu    0.00649    0.00388    0.00400
  9 Cu    0.00000    0.00056    0.00036
 10 Cu   -0.00083   -0.00050   -0.00604
 11 Cu    0.00096    0.00286   -0.00479
 12 Cu    0.01066    0.00874   -0.01008
 13 Cu    0.00256    0.00510    0.00155
 14 Cu    0.00004    0.03601   -0.00388
 15 Cu    0.01512    0.01171    0.01846
 16 Cu   -0.00108    0.00479    0.04733
 17 Cu    0.00440    0.00561    0.04292
 18 Cu   -0.00093    0.00528    0.04708
 19 Cu    0.00779   -0.00256    0.04040
 20 Cu   -0.00321    0.00104   -0.01398
 21 Cu   -0.01112    0.03055   -0.02007
 22 Cu   -0.00994    0.02366   -0.00822
 23 Cu    0.00058   -0.00009    0.00458
 24 Cu    0.00083    0.00327   -0.00366
 25 Cu   -0.00004    0.00228   -0.00061
 26 Cu    0.00152    0.00144   -0.00281
 27 Cu    0.00058    0.00761   -0.00433
 28 Cu    0.00141    0.00405   -0.00785
 29 Cu    0.00406    0.00715   -0.00384
 30 Cu    0.00606    0.00113    0.04421
 31 Cu   -0.00390   -0.00555    0.03131
 32 Cu   -0.01356    0.04044    0.07521
 33 Cu   -0.00498    0.01410   -0.02852
 34 Cu   -0.00283    0.00349    0.00301
 35 Cu   -0.00053   -0.00008   -0.00323
 36 Cu   -0.00522    0.00687   -0.00982
 37 Cu    0.00770    0.00303   -0.00828
 38 Cu    0.00389    0.01038    0.04088
 39 Cu   -0.01051   -0.00046    0.04103
 40 Cu   -0.00648    0.01332   -0.03111
 41 Cu    0.00468   -0.02525    0.01154
 42 Cu    0.01859    0.02267   -0.02801
 43 Cu   -0.00043    0.00200   -0.00201
 44 Cu   -0.00098    0.00267   -0.00377
 45 Cu   -0.00009   -0.00355   -0.01008
 46 Cu   -0.00223    0.00521   -0.00621
 47 Cu    0.00387    0.00517   -0.00555
 48 H     0.01810   -0.01899   -0.00301
 49 H     0.00367   -0.00472    0.03799
 50 H     0.02359   -0.03728    0.01861
 51 H     0.04744    0.04238    0.06797
 52 H     0.01424   -0.31404   -0.40546
 53 H    -0.00100    0.00759    0.00644
 54 H    -0.00404    0.00294   -0.00744
 55 H     0.02107   -0.02887    0.01070
 56 H     0.01186    0.06801    0.03392
 57 H    -0.00279    0.00729    0.00313
 58 H    -0.00910   -0.00465    0.00022
 59 H    -0.01333   -0.00617    0.00214
 60 H    -0.00845   -0.00734    0.01784
 61 H    -0.00783   -0.01812    0.00801
 62 H    -0.00344   -0.01435    0.00757
 63 H    -0.00103   -0.03083    0.02968
 64 H    -0.00277   -0.01509    0.00219
 65 O    -0.00929    0.01699   -0.05720
 66 O     0.03820    0.08298    0.08113
 67 O    -0.00276   -0.01556   -0.00352
 68 O     0.02071   -0.04615    0.02977
 69 O     0.01216   -0.00991   -0.00532
 70 O     0.01848   -0.01716   -0.03873
 71 O    -0.00632   -0.00846    0.02653
 72 O     0.02207   -0.05543   -0.01438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175974    1.508110   14.207918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448745    3.721873   14.196448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734178    1.503216   14.206061    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018796    3.721184   14.199038    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316774    4.486302   16.291271    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987411    2.292602   16.414437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732147    4.477083   16.351619    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456804    2.268394   16.354384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732593    5.933402   14.218394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018603    8.177629   14.191256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300324    5.947397   14.201374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584673    8.179882   14.191616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588544    6.717522   16.289089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292690    8.948506   16.295455    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019448    6.715403   16.283279    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281256    1.508960   14.222278    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582826    3.719790   14.190302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145766    4.485749   16.265976    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586821    2.252481   16.283826    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163607    5.950912   14.190277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446624    8.177324   14.185435    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728956    8.924620   16.272177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440447    6.706429   16.281060    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162797    8.937514   16.275930    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291908    1.242578   20.077680    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174508    2.112571   19.058031    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858126    2.104742   20.849510    ( 0.0000,  0.0000,  0.0000)
  51 H      2.979738    4.109983   19.604582    ( 0.0000,  0.0000,  0.0000)
  52 H      3.991326    3.314348   17.550112    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761898    3.564082   20.067024    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965641    4.739194   19.057076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518039    1.273366   20.757087    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298419    3.279008   19.990582    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423854    5.834401   20.840660    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680613    6.527736   20.949711    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812353    8.677861   20.058747    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001490    8.761639   19.026355    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599292    7.844328   20.433191    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967865    8.472574   18.991708    ( 0.0000,  0.0000,  0.0000)
  63 H      4.643585    5.535915   20.262709    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523215    7.102758   20.535715    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497580    2.129690   19.993085    ( 0.0000,  0.0000,  0.0000)
  66 O      3.956630    4.035774   19.373224    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092211    8.671575   19.953251    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880655    2.163268   21.036021    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029218    6.695774   21.058499    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828038    8.688970   19.996192    ( 0.0000,  0.0000,  0.0000)
  71 O      1.263073    4.440709   19.952761    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011391    6.279785   20.820721    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:03  -5.60   +inf  -266.153421    3             
iter:   2  14:20:06  -5.37  -3.65  -266.152916    2             
iter:   3  14:21:10  -6.24  -3.76  -266.152084    2             
iter:   4  14:22:13  -7.06  -4.51  -266.152054    2             
iter:   5  14:23:16  -7.30  -4.77  -266.152031    2             
iter:   6  14:24:19  -7.85  -4.60  -266.152023    2             

Converged after 6 iterations.

Dipole moment: (35.926599, 24.902081, -0.928936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.313632
Potential:     +459.960947
External:        +0.000000
XC:            -123.454439
Entropy (-ST):   -0.545801
Local:          +10.928001
--------------------------
Free energy:   -266.424923
Extrapolated:  -266.152023

Fermi level: -3.08492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36129    0.23517
  0   295     -3.26283    0.21389
  0   296     -3.22013    0.19862
  0   297     -3.11088    0.14113

  1   294     -3.47378    0.24498
  1   295     -3.35790    0.23469
  1   296     -3.31613    0.22747
  1   297     -3.20066    0.19021



Forces in eV/Ang:
  0 Cu   -0.00262    0.00622    0.04589
  1 Cu    0.00584   -0.00510    0.04788
  2 Cu   -0.00200   -0.00437    0.04062
  3 Cu   -0.00037   -0.00465    0.05154
  4 Cu   -0.00112    0.00405   -0.00227
  5 Cu   -0.00158    0.02675   -0.03364
  6 Cu    0.00055   -0.00703   -0.02061
  7 Cu    0.01079    0.02498   -0.01353
  8 Cu    0.00602    0.00356    0.00431
  9 Cu    0.00047    0.00079    0.00175
 10 Cu   -0.00025   -0.00030   -0.00457
 11 Cu    0.00086    0.00272   -0.00358
 12 Cu    0.01165    0.00953   -0.01192
 13 Cu    0.00044    0.00405   -0.00013
 14 Cu   -0.00216    0.03451   -0.00330
 15 Cu    0.01652    0.01275    0.01928
 16 Cu   -0.00106    0.00475    0.04644
 17 Cu    0.00442    0.00568    0.04194
 18 Cu   -0.00096    0.00525    0.04624
 19 Cu    0.00777   -0.00251    0.03951
 20 Cu   -0.00325    0.00101   -0.01453
 21 Cu   -0.01117    0.03057   -0.02039
 22 Cu   -0.00996    0.02360   -0.00865
 23 Cu    0.00062   -0.00010    0.00564
 24 Cu    0.00084    0.00326   -0.00230
 25 Cu   -0.00014    0.00223    0.00071
 26 Cu    0.00132    0.00136   -0.00149
 27 Cu    0.00057    0.00771   -0.00444
 28 Cu    0.00130    0.00382   -0.00958
 29 Cu    0.00422    0.00776   -0.00510
 30 Cu    0.00608    0.00118    0.04332
 31 Cu   -0.00391   -0.00559    0.03047
 32 Cu   -0.01361    0.04048    0.07452
 33 Cu   -0.00490    0.01421   -0.02902
 34 Cu   -0.00315    0.00348    0.00439
 35 Cu   -0.00105    0.00012   -0.00225
 36 Cu   -0.00427    0.00686   -0.00879
 37 Cu    0.00781    0.00272   -0.01131
 38 Cu    0.00390    0.01035    0.04006
 39 Cu   -0.01051   -0.00042    0.04015
 40 Cu   -0.00645    0.01332   -0.03169
 41 Cu    0.00464   -0.02522    0.01110
 42 Cu    0.01861    0.02253   -0.02831
 43 Cu   -0.00055    0.00207   -0.00095
 44 Cu   -0.00093    0.00231   -0.00268
 45 Cu   -0.00003   -0.00279   -0.01186
 46 Cu   -0.00256    0.00502   -0.00657
 47 Cu    0.00359    0.00463   -0.00630
 48 H     0.01071   -0.00614   -0.00370
 49 H    -0.01118   -0.00554    0.00182
 50 H     0.02213   -0.03485    0.01810
 51 H     0.04633    0.04000    0.06482
 52 H     0.01283   -0.31374   -0.40571
 53 H    -0.00159    0.00414    0.00626
 54 H    -0.00140   -0.00048    0.00498
 55 H     0.01932   -0.02750    0.00986
 56 H     0.00975    0.06824    0.03230
 57 H     0.00188   -0.00138    0.00106
 58 H    -0.00559   -0.00435    0.00010
 59 H    -0.00116   -0.00614    0.00179
 60 H    -0.00270   -0.00369   -0.01112
 61 H    -0.00844   -0.01945    0.00866
 62 H    -0.00442   -0.01572    0.00080
 63 H    -0.00839   -0.04389    0.01885
 64 H     0.00650   -0.02998    0.00768
 65 O     0.01066   -0.00361   -0.00303
 66 O     0.03801    0.07063    0.07194
 67 O    -0.00257   -0.00720    0.00731
 68 O     0.01551   -0.03900    0.02256
 69 O     0.00457    0.00441   -0.00623
 70 O    -0.00501   -0.01398    0.00486
 71 O    -0.02000    0.00736    0.01813
 72 O     0.01732   -0.01473   -0.00675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175941    1.508102   14.207881    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448735    3.721871   14.196501    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734161    1.503224   14.206086    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018767    3.721182   14.199031    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316705    4.486296   16.291356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987394    2.292660   16.414553    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732147    4.477056   16.351703    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456651    2.268294   16.354213    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732565    5.933387   14.218423    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018578    8.177616   14.191243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300304    5.947391   14.201392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584651    8.179884   14.191596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588507    6.717505   16.289082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292647    8.948502   16.295418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019416    6.715395   16.283304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281222    1.508961   14.222258    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582789    3.719800   14.190303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145726    4.485753   16.265936    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586802    2.252489   16.283775    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163585    5.950914   14.190284    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446600    8.177311   14.185424    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728919    8.924609   16.272129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440404    6.706387   16.281086    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162750    8.937473   16.275902    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292183    1.242293   20.077610    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175137    2.112564   19.058130    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858503    2.103981   20.849548    ( 0.0000,  0.0000,  0.0000)
  51 H      2.980605    4.110162   19.605068    ( 0.0000,  0.0000,  0.0000)
  52 H      3.992493    3.314618   17.550241    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762047    3.564053   20.066977    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966200    4.738978   19.056746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518335    1.272689   20.757102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299105    3.278918   19.990818    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423912    5.834064   20.840499    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680593    6.527331   20.949789    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812198    8.677716   20.058746    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001288    8.761225   19.026380    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599313    7.844013   20.433256    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967843    8.472361   18.991784    ( 0.0000,  0.0000,  0.0000)
  63 H      4.643949    5.535687   20.262848    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523222    7.102534   20.535680    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497588    2.129745   19.992518    ( 0.0000,  0.0000,  0.0000)
  66 O      3.957509    4.035869   19.373645    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092213    8.671243   19.953304    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880928    2.162482   21.036221    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029012    6.695161   21.058588    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828180    8.688618   19.995801    ( 0.0000,  0.0000,  0.0000)
  71 O      1.263786    4.440140   19.952665    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011572    6.279232   20.820710    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:02  -5.59   +inf  -266.153194    2             
iter:   2  14:28:05  -5.56  -3.70  -266.152746    2             
iter:   3  14:29:09  -6.34  -3.86  -266.152206    2             
iter:   4  14:30:12  -6.85  -4.35  -266.152124    2             
iter:   5  14:31:15  -6.94  -4.64  -266.152095    2             
iter:   6  14:32:19  -7.97  -4.52  -266.152093    2             

Converged after 6 iterations.

Dipole moment: (35.917891, 24.904052, -0.928491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.186923
Potential:     +459.852594
External:        +0.000000
XC:            -123.470685
Entropy (-ST):   -0.545821
Local:          +10.925831
--------------------------
Free energy:   -266.425004
Extrapolated:  -266.152093

Fermi level: -3.08452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36083    0.23516
  0   295     -3.26243    0.21389
  0   296     -3.21977    0.19863
  0   297     -3.11050    0.14114

  1   294     -3.47344    0.24499
  1   295     -3.35746    0.23468
  1   296     -3.31571    0.22746
  1   297     -3.20030    0.19023



Forces in eV/Ang:
  0 Cu   -0.00265    0.00618    0.04604
  1 Cu    0.00582   -0.00505    0.04819
  2 Cu   -0.00199   -0.00444    0.04075
  3 Cu   -0.00035   -0.00461    0.05172
  4 Cu   -0.00107    0.00408   -0.00200
  5 Cu   -0.00140    0.02681   -0.03365
  6 Cu    0.00039   -0.00703   -0.02056
  7 Cu    0.01077    0.02502   -0.01338
  8 Cu    0.00633    0.00373    0.00398
  9 Cu    0.00074    0.00096    0.00146
 10 Cu   -0.00020   -0.00009   -0.00490
 11 Cu    0.00048    0.00284   -0.00401
 12 Cu    0.01125    0.00954   -0.01421
 13 Cu   -0.00072    0.00430   -0.00216
 14 Cu   -0.00248    0.03379   -0.00566
 15 Cu    0.01733    0.01314    0.01730
 16 Cu   -0.00106    0.00479    0.04664
 17 Cu    0.00445    0.00564    0.04207
 18 Cu   -0.00099    0.00528    0.04633
 19 Cu    0.00774   -0.00256    0.03968
 20 Cu   -0.00330    0.00093   -0.01432
 21 Cu   -0.01117    0.03056   -0.02007
 22 Cu   -0.01005    0.02366   -0.00838
 23 Cu    0.00055   -0.00029    0.00527
 24 Cu    0.00084    0.00317   -0.00275
 25 Cu   -0.00017    0.00227    0.00011
 26 Cu    0.00122    0.00105   -0.00206
 27 Cu    0.00084    0.00761   -0.00707
 28 Cu    0.00101    0.00367   -0.01184
 29 Cu    0.00386    0.00781   -0.00764
 30 Cu    0.00610    0.00113    0.04361
 31 Cu   -0.00392   -0.00554    0.03066
 32 Cu   -0.01382    0.04046    0.07448
 33 Cu   -0.00485    0.01438   -0.02880
 34 Cu   -0.00339    0.00343    0.00382
 35 Cu   -0.00086    0.00036   -0.00287
 36 Cu   -0.00343    0.00680   -0.01132
 37 Cu    0.00836    0.00266   -0.01340
 38 Cu    0.00393    0.01043    0.04008
 39 Cu   -0.01051   -0.00047    0.04013
 40 Cu   -0.00655    0.01317   -0.03152
 41 Cu    0.00474   -0.02533    0.01132
 42 Cu    0.01866    0.02244   -0.02784
 43 Cu   -0.00032    0.00195   -0.00143
 44 Cu   -0.00076    0.00218   -0.00301
 45 Cu   -0.00014   -0.00251   -0.01345
 46 Cu   -0.00231    0.00478   -0.00894
 47 Cu    0.00413    0.00464   -0.00834
 48 H     0.00298    0.00682   -0.00634
 49 H    -0.02241   -0.00613   -0.03195
 50 H     0.01711   -0.03544    0.01875
 51 H     0.04793    0.03948    0.06474
 52 H     0.01353   -0.31296   -0.40584
 53 H    -0.00307   -0.00200    0.00637
 54 H     0.00464   -0.00618    0.01852
 55 H     0.01936   -0.02950    0.00932
 56 H     0.01045    0.06784    0.03296
 57 H     0.00605   -0.01005   -0.00073
 58 H     0.00005   -0.00543    0.00071
 59 H     0.00971   -0.00686    0.00038
 60 H     0.00090   -0.00289   -0.03153
 61 H    -0.00822   -0.02095    0.00902
 62 H    -0.00471   -0.01674   -0.00094
 63 H    -0.01346   -0.05680    0.00974
 64 H     0.01373   -0.04216    0.01137
 65 O     0.02940   -0.01507    0.02822
 66 O     0.03853    0.07360    0.07566
 67 O    -0.00147   -0.00544    0.00968
 68 O     0.02158   -0.04053    0.02387
 69 O    -0.00436    0.01072   -0.00537
 70 O    -0.01918   -0.01826    0.02547
 71 O    -0.01916    0.01555    0.00492
 72 O     0.01812    0.00810   -0.00116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175898    1.508091   14.207832    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448728    3.721873   14.196564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734146    1.503235   14.206114    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018730    3.721180   14.199025    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316630    4.486301   16.291405    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987337    2.292726   16.414637    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732125    4.477000   16.351769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456497    2.268193   16.353977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732532    5.933369   14.218460    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018550    8.177598   14.191232    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300278    5.947382   14.201419    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584624    8.179883   14.191577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588467    6.717482   16.289033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292596    8.948490   16.295315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019376    6.715389   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     6.281179    1.508962   14.222238    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582740    3.719816   14.190305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145693    4.485761   16.265857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586785    2.252494   16.283652    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163561    5.950918   14.190292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446572    8.177291   14.185414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728872    8.924601   16.272026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440351    6.706332   16.281074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162696    8.937414   16.275822    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292416    1.242119   20.077503    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175713    2.112548   19.057781    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858937    2.103057   20.849602    ( 0.0000,  0.0000,  0.0000)
  51 H      2.981673    4.110340   19.605605    ( 0.0000,  0.0000,  0.0000)
  52 H      3.993906    3.314945   17.550375    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762266    3.563939   20.066905    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966948    4.738647   19.056508    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518694    1.271872   20.757117    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299931    3.278787   19.991101    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424045    5.833523   20.840288    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680631    6.526802   20.949889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812173    8.677518   20.058730    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001121    8.760751   19.026049    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599343    7.843601   20.433340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967805    8.472070   18.991813    ( 0.0000,  0.0000,  0.0000)
  63 H      4.644309    5.535208   20.262867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523348    7.102057   20.535701    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497791    2.129668   19.992250    ( 0.0000,  0.0000,  0.0000)
  66 O      3.958604    4.035961   19.374175    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092226    8.670919   19.953450    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881250    2.161548   21.036432    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028832    6.694523   21.058662    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828157    8.688173   19.995687    ( 0.0000,  0.0000,  0.0000)
  71 O      1.264556    4.439591   19.952488    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011773    6.278894   20.820767    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:19  -5.48   +inf  -266.153502    2             
iter:   2  14:37:22  -5.53  -3.67  -266.152984    2             
iter:   3  14:38:26  -6.23  -3.89  -266.152400    2             
iter:   4  14:39:29  -6.86  -4.22  -266.152305    2             
iter:   5  14:40:32  -6.82  -4.43  -266.152255    2             
iter:   6  14:41:35  -8.06  -4.65  -266.152253    2             

Converged after 6 iterations.

Dipole moment: (35.912026, 24.906958, -0.929292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.195527
Potential:     +459.861948
External:        +0.000000
XC:            -123.465593
Entropy (-ST):   -0.545823
Local:          +10.919830
--------------------------
Free energy:   -266.425165
Extrapolated:  -266.152253

Fermi level: -3.08493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36124    0.23516
  0   295     -3.26277    0.21388
  0   296     -3.22014    0.19862
  0   297     -3.11084    0.14111

  1   294     -3.47391    0.24499
  1   295     -3.35786    0.23468
  1   296     -3.31609    0.22746
  1   297     -3.20074    0.19025



Forces in eV/Ang:
  0 Cu   -0.00267    0.00612    0.04678
  1 Cu    0.00582   -0.00497    0.04894
  2 Cu   -0.00198   -0.00453    0.04148
  3 Cu   -0.00032   -0.00455    0.05249
  4 Cu   -0.00110    0.00414   -0.00165
  5 Cu   -0.00134    0.02682   -0.03342
  6 Cu    0.00030   -0.00698   -0.02046
  7 Cu    0.01073    0.02504   -0.01322
  8 Cu    0.00643    0.00378    0.00382
  9 Cu    0.00064    0.00088    0.00049
 10 Cu   -0.00030   -0.00014   -0.00543
 11 Cu    0.00058    0.00287   -0.00440
 12 Cu    0.01099    0.00831   -0.01185
 13 Cu    0.00115    0.00315    0.00050
 14 Cu   -0.00144    0.03403   -0.00520
 15 Cu    0.01662    0.01175    0.01918
 16 Cu   -0.00107    0.00483    0.04739
 17 Cu    0.00448    0.00557    0.04279
 18 Cu   -0.00100    0.00535    0.04707
 19 Cu    0.00771   -0.00263    0.04041
 20 Cu   -0.00331    0.00083   -0.01411
 21 Cu   -0.01119    0.03059   -0.01982
 22 Cu   -0.01008    0.02373   -0.00818
 23 Cu    0.00065   -0.00029    0.00458
 24 Cu    0.00082    0.00315   -0.00314
 25 Cu   -0.00023    0.00221   -0.00060
 26 Cu    0.00125    0.00110   -0.00246
 27 Cu    0.00037    0.00825   -0.00532
 28 Cu    0.00080    0.00474   -0.00785
 29 Cu    0.00369    0.00844   -0.00526
 30 Cu    0.00611    0.00109    0.04436
 31 Cu   -0.00395   -0.00548    0.03135
 32 Cu   -0.01391    0.04041    0.07453
 33 Cu   -0.00480    0.01453   -0.02855
 34 Cu   -0.00328    0.00346    0.00368
 35 Cu   -0.00074    0.00024   -0.00331
 36 Cu   -0.00419    0.00589   -0.01019
 37 Cu    0.00762    0.00206   -0.00904
 38 Cu    0.00396    0.01052    0.04074
 39 Cu   -0.01051   -0.00052    0.04080
 40 Cu   -0.00661    0.01306   -0.03134
 41 Cu    0.00475   -0.02545    0.01148
 42 Cu    0.01865    0.02241   -0.02747
 43 Cu   -0.00024    0.00187   -0.00224
 44 Cu   -0.00067    0.00230   -0.00337
 45 Cu    0.00028   -0.00241   -0.00976
 46 Cu   -0.00151    0.00590   -0.00747
 47 Cu    0.00407    0.00558   -0.00496
 48 H     0.00090    0.01084   -0.00633
 49 H    -0.02249   -0.00683   -0.03503
 50 H     0.01185   -0.03615    0.01986
 51 H     0.04998    0.03884    0.06473
 52 H     0.01458   -0.31222   -0.40545
 53 H    -0.00308   -0.00602    0.00621
 54 H     0.00794   -0.00868    0.02310
 55 H     0.01886   -0.03228    0.00879
 56 H     0.01173    0.06634    0.03447
 57 H     0.00683   -0.01214   -0.00111
 58 H     0.00340   -0.00576    0.00122
 59 H     0.01083   -0.00775    0.00116
 60 H    -0.00089   -0.00421   -0.02463
 61 H    -0.00772   -0.02121    0.00932
 62 H    -0.00415   -0.01626    0.00399
 63 H    -0.01280   -0.05696    0.00978
 64 H     0.01342   -0.04082    0.01139
 65 O     0.04151   -0.02159    0.04513
 66 O     0.03922    0.07703    0.07703
 67 O    -0.00169   -0.00692    0.00639
 68 O     0.02995   -0.04067    0.02382
 69 O    -0.01162    0.01355   -0.00505
 70 O    -0.02619   -0.01982    0.03035
 71 O    -0.01828    0.02237   -0.00577
 72 O     0.01946    0.01843    0.00158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175846    1.508075   14.207769    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448725    3.721879   14.196624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734133    1.503249   14.206140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018686    3.721180   14.199015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316545    4.486303   16.291441    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987259    2.292790   16.414718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732090    4.476918   16.351820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456334    2.268076   16.353693    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732493    5.933347   14.218499    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018516    8.177577   14.191219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300247    5.947370   14.201447    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584592    8.179877   14.191554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588416    6.717461   16.288958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292533    8.948482   16.295186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019326    6.715393   16.283236    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281128    1.508963   14.222217    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582681    3.719835   14.190302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145658    4.485762   16.265749    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586760    2.252489   16.283498    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163533    5.950921   14.190293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446541    8.177266   14.185402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728818    8.924596   16.271904    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440298    6.706277   16.281037    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162634    8.937345   16.275722    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292577    1.242118   20.077355    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176223    2.112516   19.056893    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859375    2.101941   20.849688    ( 0.0000,  0.0000,  0.0000)
  51 H      2.982996    4.110509   19.606192    ( 0.0000,  0.0000,  0.0000)
  52 H      3.995608    3.315338   17.550511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762568    3.563682   20.066806    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967947    4.738157   19.056428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519118    1.270864   20.757127    ( 0.0000,  0.0000,  0.0000)
  56 H      4.300932    3.278589   19.991453    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424271    5.832725   20.840016    ( 0.0000,  0.0000,  0.0000)
  58 H      6.680773    6.526125   20.950020    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812309    8.677249   20.058707    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000974    8.760195   19.025401    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599390    7.843078   20.433450    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967758    8.471694   18.991847    ( 0.0000,  0.0000,  0.0000)
  63 H      4.644671    5.534445   20.262749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523605    7.101309   20.535787    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498353    2.129364   19.992519    ( 0.0000,  0.0000,  0.0000)
  66 O      3.959954    4.036090   19.374841    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092246    8.670586   19.953662    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881727    2.160445   21.036658    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028767    6.693888   21.058723    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827865    8.687605   19.995946    ( 0.0000,  0.0000,  0.0000)
  71 O      1.265405    4.439146   19.952094    ( 0.0000,  0.0000,  0.0000)
  72 O      5.012012    6.278921   20.820933    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:37  -5.54   +inf  -266.152940    2             
iter:   2  14:46:40  -6.35  -3.95  -266.152711    2             
iter:   3  14:47:44  -6.79  -4.23  -266.152630    2             
iter:   4  14:48:47  -6.58  -4.21  -266.152532    2             
iter:   5  14:49:50  -6.66  -4.48  -266.152516    2             
iter:   6  14:50:53  -7.25  -4.51  -266.152507    2             
iter:   7  14:51:56  -6.91  -4.72  -266.152534    2             
iter:   8  14:53:00  -8.34  -5.06  -266.152538    2             

Converged after 8 iterations.

Dipole moment: (35.915986, 24.908936, -0.931677) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.494707
Potential:     +460.120452
External:        +0.000000
XC:            -123.426377
Entropy (-ST):   -0.545768
Local:          +10.920978
--------------------------
Free energy:   -266.425422
Extrapolated:  -266.152538

Fermi level: -3.08666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36305    0.23517
  0   295     -3.26440    0.21384
  0   296     -3.22180    0.19859
  0   297     -3.11244    0.14103

  1   294     -3.47571    0.24499
  1   295     -3.35963    0.23469
  1   296     -3.31777    0.22745
  1   297     -3.20254    0.19028



Forces in eV/Ang:
  0 Cu   -0.00262    0.00627    0.04703
  1 Cu    0.00577   -0.00508    0.04861
  2 Cu   -0.00203   -0.00441    0.04181
  3 Cu   -0.00026   -0.00453    0.05275
  4 Cu   -0.00157    0.00428   -0.00079
  5 Cu   -0.00158    0.02652   -0.03201
  6 Cu    0.00065   -0.00669   -0.01910
  7 Cu    0.01041    0.02489   -0.01201
  8 Cu    0.00554    0.00320    0.00323
  9 Cu    0.00033    0.00088   -0.00024
 10 Cu    0.00011   -0.00054   -0.00555
 11 Cu    0.00185    0.00270   -0.00383
 12 Cu    0.01212    0.00855   -0.00906
 13 Cu    0.00298    0.00183    0.00358
 14 Cu   -0.00224    0.03441   -0.00106
 15 Cu    0.01616    0.01211    0.02272
 16 Cu   -0.00107    0.00474    0.04768
 17 Cu    0.00441    0.00568    0.04317
 18 Cu   -0.00094    0.00522    0.04794
 19 Cu    0.00784   -0.00259    0.04070
 20 Cu   -0.00335    0.00069   -0.01333
 21 Cu   -0.01140    0.03070   -0.01889
 22 Cu   -0.00985    0.02344   -0.00740
 23 Cu    0.00107    0.00014    0.00438
 24 Cu    0.00061    0.00323   -0.00260
 25 Cu   -0.00046    0.00174    0.00015
 26 Cu    0.00147    0.00151   -0.00173
 27 Cu    0.00010    0.00801   -0.00143
 28 Cu    0.00113    0.00495   -0.00359
 29 Cu    0.00417    0.00829   -0.00143
 30 Cu    0.00611    0.00121    0.04407
 31 Cu   -0.00395   -0.00559    0.03149
 32 Cu   -0.01343    0.04045    0.07551
 33 Cu   -0.00478    0.01467   -0.02752
 34 Cu   -0.00301    0.00386    0.00458
 35 Cu   -0.00172   -0.00003   -0.00275
 36 Cu   -0.00499    0.00586   -0.00579
 37 Cu    0.00583    0.00257   -0.00419
 38 Cu    0.00389    0.01037    0.04174
 39 Cu   -0.01056   -0.00043    0.04193
 40 Cu   -0.00615    0.01320   -0.03049
 41 Cu    0.00427   -0.02557    0.01248
 42 Cu    0.01857    0.02248   -0.02702
 43 Cu   -0.00069    0.00216   -0.00230
 44 Cu   -0.00086    0.00225   -0.00344
 45 Cu    0.00097   -0.00297   -0.00549
 46 Cu   -0.00194    0.00578   -0.00366
 47 Cu    0.00275    0.00473   -0.00114
 48 H     0.00849   -0.00281   -0.00369
 49 H    -0.00911   -0.00641    0.01135
 50 H     0.01163   -0.03297    0.01909
 51 H     0.04908    0.03694    0.06232
 52 H     0.01372   -0.31168   -0.40411
 53 H    -0.00028   -0.00236    0.00575
 54 H     0.00132   -0.00293    0.01094
 55 H     0.01634   -0.03110    0.00743
 56 H     0.01101    0.06476    0.03479
 57 H     0.00212   -0.00133    0.00144
 58 H     0.00011   -0.00419    0.00028
 59 H    -0.00405   -0.00750    0.00277
 60 H    -0.00722   -0.00528    0.01606
 61 H    -0.00715   -0.01847    0.00834
 62 H    -0.00311   -0.01383    0.01270
 63 H    -0.00400   -0.03684    0.02465
 64 H     0.00163   -0.02047    0.00475
 65 O     0.00991   -0.00808   -0.00335
 66 O     0.04137    0.06745    0.06184
 67 O    -0.00765   -0.01103   -0.00542
 68 O     0.02966   -0.03001    0.01453
 69 O    -0.00128    0.00344   -0.00978
 70 O     0.00151   -0.00585   -0.01997
 71 O    -0.02913    0.02224    0.01290
 72 O     0.01888   -0.02882   -0.00855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175768    1.508047   14.207677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448720    3.721892   14.196670    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734128    1.503261   14.206160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018651    3.721180   14.199007    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316465    4.486307   16.291503    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987179    2.292830   16.414845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732026    4.476810   16.351917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456155    2.267945   16.353404    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732453    5.933327   14.218537    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018473    8.177551   14.191210    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300203    5.947346   14.201488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584555    8.179872   14.191535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588346    6.717440   16.288910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292459    8.948483   16.295091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019268    6.715411   16.283216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281070    1.508972   14.222210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582591    3.719854   14.190300    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145607    4.485755   16.265668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586699    2.252479   16.283380    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163496    5.950931   14.190281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446500    8.177233   14.185384    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728766    8.924586   16.271824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440236    6.706220   16.281024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162539    8.937253   16.275656    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292759    1.242134   20.077195    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176847    2.112464   19.056015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859817    2.100612   20.849813    ( 0.0000,  0.0000,  0.0000)
  51 H      2.984651    4.110635   19.606808    ( 0.0000,  0.0000,  0.0000)
  52 H      3.997683    3.315771   17.550600    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763026    3.563287   20.066666    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969174    4.737547   19.056377    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519593    1.269613   20.757115    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302155    3.278286   19.991902    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424548    5.831756   20.839706    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681000    6.525274   20.950175    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812424    8.676888   20.058702    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000756    8.759517   19.024975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599469    7.842447   20.433578    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967713    8.471243   18.992025    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645173    5.533616   20.262688    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523848    7.100519   20.535853    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498908    2.128966   19.992757    ( 0.0000,  0.0000,  0.0000)
  66 O      3.961684    4.036126   19.375460    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092184    8.670174   19.953780    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882412    2.159277   21.036765    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028696    6.693096   21.058693    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827647    8.687088   19.995917    ( 0.0000,  0.0000,  0.0000)
  71 O      1.266187    4.438838   19.951699    ( 0.0000,  0.0000,  0.0000)
  72 O      5.012291    6.278681   20.821081    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:00  -5.48   +inf  -266.153021    2             
iter:   2  14:56:03  -6.12  -3.96  -266.152949    2             
iter:   3  14:57:06  -6.82  -4.04  -266.152769    2             
iter:   4  14:58:10  -5.70  -4.38  -266.152899    2             
iter:   5  14:59:13  -6.62  -4.53  -266.152764    2             
iter:   6  15:00:16  -6.57  -4.65  -266.152741    2             
iter:   7  15:01:19  -7.34  -4.90  -266.152742    2             
iter:   8  15:02:23  -8.24  -5.09  -266.152734    2             

Converged after 8 iterations.

Dipole moment: (35.922490, 24.911169, -0.932306) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.422437
Potential:     +460.050819
External:        +0.000000
XC:            -123.431537
Entropy (-ST):   -0.545793
Local:          +10.923317
--------------------------
Free energy:   -266.425631
Extrapolated:  -266.152734

Fermi level: -3.08723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36363    0.23517
  0   295     -3.26494    0.21383
  0   296     -3.22238    0.19859
  0   297     -3.11298    0.14101

  1   294     -3.47640    0.24500
  1   295     -3.36018    0.23469
  1   296     -3.31834    0.22745
  1   297     -3.20311    0.19028



Forces in eV/Ang:
  0 Cu   -0.00280    0.00620    0.04699
  1 Cu    0.00581   -0.00500    0.04891
  2 Cu   -0.00195   -0.00444    0.04178
  3 Cu   -0.00037   -0.00456    0.05275
  4 Cu   -0.00156    0.00415   -0.00121
  5 Cu   -0.00145    0.02671   -0.03279
  6 Cu    0.00061   -0.00688   -0.01983
  7 Cu    0.01053    0.02500   -0.01264
  8 Cu    0.00568    0.00350    0.00297
  9 Cu    0.00015    0.00089   -0.00065
 10 Cu   -0.00006   -0.00039   -0.00611
 11 Cu    0.00158    0.00289   -0.00445
 12 Cu    0.01228    0.00857   -0.01071
 13 Cu    0.00287    0.00160    0.00147
 14 Cu   -0.00258    0.03436   -0.00294
 15 Cu    0.01578    0.01204    0.02141
 16 Cu   -0.00100    0.00473    0.04769
 17 Cu    0.00458    0.00562    0.04308
 18 Cu   -0.00107    0.00527    0.04755
 19 Cu    0.00768   -0.00265    0.04068
 20 Cu   -0.00326    0.00068   -0.01359
 21 Cu   -0.01123    0.03069   -0.01924
 22 Cu   -0.01000    0.02353   -0.00768
 23 Cu    0.00102   -0.00020    0.00425
 24 Cu    0.00093    0.00316   -0.00323
 25 Cu   -0.00024    0.00184   -0.00030
 26 Cu    0.00125    0.00120   -0.00227
 27 Cu   -0.00015    0.00797   -0.00337
 28 Cu    0.00125    0.00498   -0.00548
 29 Cu    0.00415    0.00822   -0.00327
 30 Cu    0.00621    0.00123    0.04438
 31 Cu   -0.00389   -0.00553    0.03158
 32 Cu   -0.01377    0.04046    0.07486
 33 Cu   -0.00484    0.01481   -0.02793
 34 Cu   -0.00301    0.00379    0.00402
 35 Cu   -0.00131    0.00011   -0.00324
 36 Cu   -0.00490    0.00546   -0.00775
 37 Cu    0.00650    0.00227   -0.00548
 38 Cu    0.00396    0.01042    0.04129
 39 Cu   -0.01057   -0.00047    0.04140
 40 Cu   -0.00648    0.01313   -0.03101
 41 Cu    0.00439   -0.02555    0.01197
 42 Cu    0.01846    0.02229   -0.02709
 43 Cu   -0.00078    0.00186   -0.00263
 44 Cu   -0.00094    0.00233   -0.00377
 45 Cu    0.00062   -0.00281   -0.00747
 46 Cu   -0.00162    0.00566   -0.00577
 47 Cu    0.00298    0.00527   -0.00303
 48 H     0.01793   -0.01889   -0.00110
 49 H     0.00473   -0.00565    0.05294
 50 H     0.02046   -0.03275    0.01757
 51 H     0.05191    0.03643    0.06026
 52 H     0.01374   -0.31065   -0.40396
 53 H     0.00515    0.00460    0.00463
 54 H    -0.00544    0.00411   -0.00987
 55 H     0.01772   -0.02464    0.00893
 56 H     0.01224    0.06334    0.03526
 57 H    -0.00302    0.00945    0.00396
 58 H    -0.00563   -0.00400   -0.00058
 59 H    -0.01566   -0.00775    0.00389
 60 H    -0.00989   -0.00621    0.03242
 61 H    -0.00647   -0.01599    0.00703
 62 H    -0.00342   -0.01444    0.01076
 63 H     0.00221   -0.02407    0.03439
 64 H    -0.00592   -0.00764    0.00062
 65 O    -0.01489    0.01081   -0.04951
 66 O     0.03758    0.06713    0.06386
 67 O    -0.00817   -0.01445   -0.00219
 68 O     0.01710   -0.03446    0.01365
 69 O     0.01186   -0.00772   -0.01160
 70 O     0.01765   -0.00267   -0.03735
 71 O    -0.02730    0.00681    0.03666
 72 O     0.01953   -0.05635   -0.01429

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175665    1.508010   14.207553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448711    3.721910   14.196694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734128    1.503273   14.206164    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018622    3.721182   14.198993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316393    4.486313   16.291565    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987095    2.292840   16.414988    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731926    4.476679   16.352033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455955    2.267798   16.353091    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732413    5.933302   14.218573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018423    8.177519   14.191195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300149    5.947312   14.201536    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584511    8.179863   14.191514    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588253    6.717420   16.288859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292375    8.948496   16.295001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019203    6.715442   16.283195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281003    1.508987   14.222209    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582476    3.719877   14.190291    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145540    4.485732   16.265585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586609    2.252457   16.283279    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163446    5.950940   14.190252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446450    8.177194   14.185354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728711    8.924575   16.271755    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440171    6.706160   16.281004    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162415    8.937146   16.275596    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293123    1.241894   20.077068    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177817    2.112402   19.055859    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860411    2.099058   20.849959    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986717    4.110707   19.607413    ( 0.0000,  0.0000,  0.0000)
  52 H      4.000159    3.316232   17.550608    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763748    3.562862   20.066464    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970528    4.736928   19.056013    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520147    1.268204   20.757105    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303635    3.277846   19.992463    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424793    5.830784   20.839403    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681218    6.524234   20.950341    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812317    8.676424   20.058738    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000416    8.758693   19.025077    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599592    7.841744   20.433706    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967669    8.470701   18.992330    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645930    5.532939   20.262854    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523941    7.099905   20.535826    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499037    2.128787   19.992185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963767    4.036057   19.376059    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092024    8.669619   19.953847    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883117    2.157963   21.036733    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028396    6.691946   21.058533    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827784    8.686680   19.995282    ( 0.0000,  0.0000,  0.0000)
  71 O      1.266931    4.438420   19.951702    ( 0.0000,  0.0000,  0.0000)
  72 O      5.012622    6.277670   20.821106    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:22  -5.47   +inf  -266.153570    3             
iter:   2  15:05:25  -5.94  -3.88  -266.153396    2             
iter:   3  15:06:28  -6.77  -3.98  -266.153210    2             
iter:   4  15:07:32  -6.98  -4.37  -266.153176    3             
iter:   5  15:08:35  -7.06  -4.52  -266.153133    2             
iter:   6  15:09:38  -7.53  -4.54  -266.153129    2             

Converged after 6 iterations.

Dipole moment: (35.917486, 24.911646, -0.932218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.332419
Potential:     +459.978662
External:        +0.000000
XC:            -123.453366
Entropy (-ST):   -0.545828
Local:          +10.926908
--------------------------
Free energy:   -266.426043
Extrapolated:  -266.153129

Fermi level: -3.08729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36386    0.23520
  0   295     -3.26501    0.21384
  0   296     -3.22242    0.19858
  0   297     -3.11306    0.14102

  1   294     -3.47655    0.24500
  1   295     -3.36029    0.23469
  1   296     -3.31843    0.22745
  1   297     -3.20319    0.19029



Forces in eV/Ang:
  0 Cu   -0.00261    0.00611    0.04668
  1 Cu    0.00586   -0.00520    0.04853
  2 Cu   -0.00197   -0.00455    0.04115
  3 Cu   -0.00020   -0.00471    0.05222
  4 Cu   -0.00146    0.00396   -0.00194
  5 Cu   -0.00077    0.02648   -0.03349
  6 Cu    0.00017   -0.00711   -0.02070
  7 Cu    0.01033    0.02468   -0.01305
  8 Cu    0.00659    0.00329    0.00484
  9 Cu    0.00082    0.00036    0.00173
 10 Cu   -0.00025   -0.00061   -0.00409
 11 Cu    0.00041    0.00254   -0.00352
 12 Cu    0.01237    0.00925   -0.01302
 13 Cu   -0.00020    0.00082   -0.00282
 14 Cu   -0.00582    0.03360   -0.00255
 15 Cu    0.01601    0.01301    0.02121
 16 Cu   -0.00116    0.00481    0.04727
 17 Cu    0.00439    0.00582    0.04244
 18 Cu   -0.00090    0.00540    0.04711
 19 Cu    0.00771   -0.00251    0.04044
 20 Cu   -0.00369    0.00077   -0.01430
 21 Cu   -0.01135    0.03108   -0.01986
 22 Cu   -0.01033    0.02384   -0.00873
 23 Cu    0.00107    0.00012    0.00515
 24 Cu    0.00061    0.00353   -0.00235
 25 Cu   -0.00060    0.00273   -0.00006
 26 Cu    0.00087    0.00138   -0.00137
 27 Cu    0.00075    0.00788   -0.00483
 28 Cu    0.00116    0.00423   -0.01032
 29 Cu    0.00344    0.00837   -0.00646
 30 Cu    0.00604    0.00115    0.04403
 31 Cu   -0.00411   -0.00566    0.03119
 32 Cu   -0.01433    0.04009    0.07379
 33 Cu   -0.00463    0.01495   -0.02876
 34 Cu   -0.00356    0.00282    0.00473
 35 Cu   -0.00066   -0.00007   -0.00244
 36 Cu   -0.00173    0.00471   -0.00601
 37 Cu    0.00956    0.00199   -0.01075
 38 Cu    0.00396    0.01054    0.04068
 39 Cu   -0.01041   -0.00035    0.04090
 40 Cu   -0.00652    0.01324   -0.03205
 41 Cu    0.00477   -0.02538    0.01142
 42 Cu    0.01885    0.02237   -0.02771
 43 Cu   -0.00028    0.00200   -0.00161
 44 Cu   -0.00011    0.00270   -0.00233
 45 Cu   -0.00041   -0.00109   -0.01227
 46 Cu   -0.00159    0.00441   -0.00696
 47 Cu    0.00433    0.00616   -0.00605
 48 H     0.01482   -0.01387   -0.00212
 49 H    -0.00428   -0.00606    0.02538
 50 H     0.02570   -0.03336    0.01650
 51 H     0.05617    0.03609    0.05817
 52 H     0.01377   -0.30926   -0.40296
 53 H     0.00670    0.00487    0.00415
 54 H    -0.00207    0.00201   -0.00672
 55 H     0.01907   -0.02047    0.00969
 56 H     0.01373    0.06324    0.03381
 57 H     0.00004    0.00326    0.00195
 58 H    -0.00464   -0.00501   -0.00085
 59 H    -0.00696   -0.00816    0.00267
 60 H    -0.00367   -0.00420   -0.00411
 61 H    -0.00682   -0.01699    0.00700
 62 H    -0.00483   -0.01755    0.00025
 63 H    -0.00417   -0.03929    0.02324
 64 H     0.00364   -0.02432    0.00595
 65 O     0.00280    0.00371   -0.01820
 66 O     0.03182    0.06375    0.05983
 67 O    -0.00371   -0.01131    0.01037
 68 O     0.00923   -0.03969    0.01671
 69 O     0.00772   -0.00124   -0.00888
 70 O    -0.00227   -0.00878    0.00392
 71 O    -0.02399    0.00608    0.02940
 72 O     0.01798   -0.02047   -0.00603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175550    1.507958   14.207427    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448711    3.721925   14.196741    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734131    1.503280   14.206188    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018575    3.721181   14.198989    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316336    4.486338   16.291578    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986941    2.292799   16.415064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731712    4.476509   16.352181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455735    2.267654   16.352748    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732371    5.933279   14.218625    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018360    8.177489   14.191191    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300076    5.947282   14.201596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584448    8.179852   14.191507    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588149    6.717399   16.288775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292276    8.948508   16.294816    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019114    6.715494   16.283105    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280913    1.508991   14.222231    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582344    3.719898   14.190290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145520    4.485674   16.265536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586548    2.252415   16.283092    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163390    5.950954   14.190221    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446403    8.177155   14.185342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728629    8.924598   16.271600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440102    6.706070   16.280947    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162281    8.937038   16.275482    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293652    1.241433   20.076964    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179025    2.112317   19.056045    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861317    2.097204   20.850115    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989396    4.110697   19.607948    ( 0.0000,  0.0000,  0.0000)
  52 H      4.003139    3.316718   17.550484    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764842    3.562401   20.066174    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972105    4.736259   19.055322    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520832    1.266683   20.757119    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305470    3.277236   19.993128    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425063    5.829676   20.839069    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681444    6.522927   20.950512    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812108    8.675819   20.058802    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000059    8.757734   19.025073    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599764    7.840928   20.433833    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967594    8.469978   18.992571    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646864    5.532117   20.263062    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524046    7.099151   20.535796    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499006    2.128736   19.991257    ( 0.0000,  0.0000,  0.0000)
  66 O      3.966179    4.035781   19.376552    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091836    8.668951   19.954120    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883682    2.156349   21.036596    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027898    6.690480   21.058267    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827950    8.686279   19.994765    ( 0.0000,  0.0000,  0.0000)
  71 O      1.267698    4.437847   19.952054    ( 0.0000,  0.0000,  0.0000)
  72 O      5.012981    6.276446   20.821153    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:44  -5.27   +inf  -266.154086    3             
iter:   2  15:14:47  -6.12  -3.86  -266.153834    2             
iter:   3  15:15:50  -6.73  -4.05  -266.153701    1             
iter:   4  15:16:54  -6.25  -4.16  -266.153546    2             
iter:   5  15:17:57  -6.92  -4.36  -266.153531    3             
iter:   6  15:19:00  -7.17  -4.37  -266.153534    2             
iter:   7  15:20:03  -6.82  -4.59  -266.153587    2             
iter:   8  15:21:07  -7.95  -4.72  -266.153587    2             

Converged after 8 iterations.

Dipole moment: (35.900242, 24.909234, -0.934219) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.556818
Potential:     +460.191372
External:        +0.000000
XC:            -123.440734
Entropy (-ST):   -0.545733
Local:          +10.925460
--------------------------
Free energy:   -266.426454
Extrapolated:  -266.153587

Fermi level: -3.08818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36470    0.23519
  0   295     -3.26573    0.21379
  0   296     -3.22318    0.19854
  0   297     -3.11376    0.14091

  1   294     -3.47755    0.24501
  1   295     -3.36117    0.23469
  1   296     -3.31927    0.22745
  1   297     -3.20421    0.19035



Forces in eV/Ang:
  0 Cu   -0.00285    0.00626    0.04863
  1 Cu    0.00588   -0.00490    0.05053
  2 Cu   -0.00204   -0.00448    0.04338
  3 Cu   -0.00036   -0.00440    0.05440
  4 Cu   -0.00183    0.00421    0.00012
  5 Cu   -0.00135    0.02674   -0.03145
  6 Cu    0.00054   -0.00693   -0.01862
  7 Cu    0.01055    0.02503   -0.01126
  8 Cu    0.00573    0.00346    0.00445
  9 Cu   -0.00020    0.00049   -0.00056
 10 Cu   -0.00034   -0.00046   -0.00509
 11 Cu    0.00158    0.00259   -0.00289
 12 Cu    0.01142    0.00755   -0.00622
 13 Cu    0.00632   -0.00016    0.00203
 14 Cu   -0.00099    0.03647   -0.00050
 15 Cu    0.01355    0.00945    0.02426
 16 Cu   -0.00092    0.00468    0.04942
 17 Cu    0.00469    0.00558    0.04467
 18 Cu   -0.00111    0.00524    0.04937
 19 Cu    0.00773   -0.00278    0.04231
 20 Cu   -0.00307    0.00048   -0.01222
 21 Cu   -0.01127    0.03071   -0.01781
 22 Cu   -0.01003    0.02355   -0.00660
 23 Cu    0.00116   -0.00028    0.00452
 24 Cu    0.00108    0.00349   -0.00215
 25 Cu   -0.00005    0.00202    0.00001
 26 Cu    0.00123    0.00137   -0.00126
 27 Cu   -0.00019    0.00834    0.00251
 28 Cu    0.00134    0.00515   -0.00057
 29 Cu    0.00436    0.00820    0.00206
 30 Cu    0.00635    0.00134    0.04607
 31 Cu   -0.00396   -0.00548    0.03330
 32 Cu   -0.01409    0.04026    0.07565
 33 Cu   -0.00476    0.01528   -0.02653
 34 Cu   -0.00272    0.00364    0.00534
 35 Cu   -0.00080   -0.00028   -0.00211
 36 Cu   -0.00611    0.00535   -0.00102
 37 Cu    0.00598    0.00186   -0.00276
 38 Cu    0.00394    0.01049    0.04291
 39 Cu   -0.01072   -0.00056    0.04309
 40 Cu   -0.00676    0.01306   -0.02988
 41 Cu    0.00426   -0.02578    0.01318
 42 Cu    0.01834    0.02208   -0.02558
 43 Cu   -0.00098    0.00161   -0.00200
 44 Cu   -0.00100    0.00271   -0.00263
 45 Cu    0.00071   -0.00251   -0.00282
 46 Cu   -0.00166    0.00630   -0.00020
 47 Cu    0.00287    0.00586    0.00228
 48 H     0.00129    0.00610   -0.00529
 49 H    -0.02612   -0.00770   -0.03197
 50 H     0.01372   -0.02998    0.01720
 51 H     0.04801    0.03622    0.05835
 52 H     0.01428   -0.30846   -0.40015
 53 H    -0.00004   -0.00338    0.00607
 54 H     0.00489   -0.00619    0.02002
 55 H     0.01535   -0.02426    0.00672
 56 H     0.01319    0.06459    0.03058
 57 H     0.00708   -0.01041   -0.00178
 58 H     0.00173   -0.00381   -0.00108
 59 H     0.00848   -0.00756    0.00112
 60 H     0.00136   -0.00140   -0.02994
 61 H    -0.00873   -0.01914    0.00866
 62 H    -0.00492   -0.01672    0.00114
 63 H    -0.01350   -0.05737    0.00862
 64 H     0.01436   -0.04175    0.01147
 65 O     0.03690   -0.01837    0.04888
 66 O     0.04082    0.05935    0.05887
 67 O    -0.00206   -0.00735    0.00686
 68 O     0.02607   -0.03183    0.01861
 69 O    -0.00859    0.01287   -0.00399
 70 O    -0.02151   -0.01448    0.03450
 71 O    -0.02496    0.02399   -0.00035
 72 O     0.01692    0.01800    0.00300

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175405    1.507895   14.207293    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448697    3.721940   14.196761    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734135    1.503285   14.206213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018534    3.721176   14.199013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316272    4.486343   16.291697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986860    2.292681   16.415189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731487    4.476372   16.352416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455440    2.267434   16.352455    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732331    5.933248   14.218682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018293    8.177461   14.191205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299995    5.947242   14.201673    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584373    8.179840   14.191520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588011    6.717389   16.288833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292164    8.948541   16.294761    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019019    6.715567   16.283142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280817    1.509001   14.222295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582189    3.719914   14.190305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145449    4.485594   16.265645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586437    2.252349   16.282999    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163311    5.950963   14.190182    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446341    8.177117   14.185341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728543    8.924624   16.271576    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440027    6.705993   16.281015    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162105    8.936927   16.275508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294042    1.241200   20.076813    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179960    2.112164   19.055251    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862298    2.095082   20.850309    ( 0.0000,  0.0000,  0.0000)
  51 H      2.992582    4.110599   19.608406    ( 0.0000,  0.0000,  0.0000)
  52 H      4.006696    3.317167   17.550182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766201    3.561704   20.065833    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974089    4.735342   19.054902    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521589    1.264941   20.757098    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307695    3.276476   19.993835    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425532    5.828080   20.838616    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681828    6.521342   20.950682    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812163    8.675069   20.058865    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999808    8.756695   19.024318    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599942    7.839931   20.434002    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967485    8.469067   18.992759    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647757    5.530671   20.262946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524429    7.097794   20.535902    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499622    2.128298   19.991541    ( 0.0000,  0.0000,  0.0000)
  66 O      3.969177    4.035183   19.376910    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091660    8.668251   19.954546    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884493    2.154563   21.036401    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027577    6.688998   21.058002    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827676    8.685738   19.995141    ( 0.0000,  0.0000,  0.0000)
  71 O      1.268478    4.437519   19.952091    ( 0.0000,  0.0000,  0.0000)
  72 O      5.013344    6.275935   20.821448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:17  -4.93   +inf  -266.158281    2             
iter:   2  15:26:20  -4.85  -3.37  -266.157268    2             
iter:   3  15:27:23  -5.68  -3.49  -266.154202    2             
iter:   4  15:28:26  -6.10  -4.09  -266.154265    2             
iter:   5  15:29:30  -6.64  -4.39  -266.154346    2             
iter:   6  15:30:33  -7.05  -4.17  -266.154237    2             
iter:   7  15:31:36  -6.97  -4.53  -266.154192    2             
iter:   8  15:32:40  -8.20  -4.90  -266.154186    2             

Converged after 8 iterations.

Dipole moment: (35.899211, 24.905467, -0.934020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.298611
Potential:     +459.951351
External:        +0.000000
XC:            -123.453814
Entropy (-ST):   -0.545801
Local:          +10.919789
--------------------------
Free energy:   -266.427086
Extrapolated:  -266.154186

Fermi level: -3.08865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36522    0.23520
  0   295     -3.26623    0.21379
  0   296     -3.22372    0.19856
  0   297     -3.11426    0.14092

  1   294     -3.47824    0.24502
  1   295     -3.36163    0.23469
  1   296     -3.31976    0.22745
  1   297     -3.20465    0.19033



Forces in eV/Ang:
  0 Cu   -0.00272    0.00609    0.04696
  1 Cu    0.00582   -0.00495    0.04882
  2 Cu   -0.00193   -0.00461    0.04160
  3 Cu   -0.00013   -0.00455    0.05256
  4 Cu   -0.00149    0.00393   -0.00142
  5 Cu   -0.00063    0.02646   -0.03305
  6 Cu    0.00012   -0.00730   -0.02030
  7 Cu    0.01040    0.02483   -0.01262
  8 Cu    0.00680    0.00365    0.00342
  9 Cu    0.00007    0.00019   -0.00030
 10 Cu   -0.00105   -0.00065   -0.00661
 11 Cu    0.00077    0.00301   -0.00510
 12 Cu    0.01151    0.00849   -0.01177
 13 Cu    0.00340    0.00011   -0.00251
 14 Cu   -0.00320    0.03555   -0.00626
 15 Cu    0.01431    0.01079    0.02134
 16 Cu   -0.00115    0.00476    0.04760
 17 Cu    0.00448    0.00560    0.04278
 18 Cu   -0.00090    0.00539    0.04738
 19 Cu    0.00761   -0.00273    0.04068
 20 Cu   -0.00378    0.00061   -0.01354
 21 Cu   -0.01131    0.03104   -0.01938
 22 Cu   -0.01064    0.02365   -0.00823
 23 Cu    0.00112   -0.00023    0.00391
 24 Cu    0.00077    0.00335   -0.00422
 25 Cu   -0.00042    0.00251   -0.00118
 26 Cu    0.00109    0.00098   -0.00294
 27 Cu    0.00050    0.00781   -0.00346
 28 Cu    0.00098    0.00394   -0.00464
 29 Cu    0.00318    0.00813   -0.00304
 30 Cu    0.00612    0.00119    0.04441
 31 Cu   -0.00416   -0.00553    0.03138
 32 Cu   -0.01481    0.04012    0.07406
 33 Cu   -0.00485    0.01528   -0.02812
 34 Cu   -0.00310    0.00317    0.00247
 35 Cu   -0.00027   -0.00005   -0.00348
 36 Cu   -0.00378    0.00503   -0.00731
 37 Cu    0.00893    0.00213   -0.00523
 38 Cu    0.00396    0.01059    0.04078
 39 Cu   -0.01038   -0.00045    0.04104
 40 Cu   -0.00657    0.01334   -0.03162
 41 Cu    0.00464   -0.02550    0.01185
 42 Cu    0.01886    0.02226   -0.02726
 43 Cu   -0.00049    0.00155   -0.00217
 44 Cu   -0.00047    0.00281   -0.00369
 45 Cu   -0.00047   -0.00310   -0.00487
 46 Cu   -0.00109    0.00571   -0.00511
 47 Cu    0.00454    0.00595   -0.00161
 48 H     0.00603   -0.00357   -0.00350
 49 H    -0.01408   -0.00705    0.00550
 50 H     0.00967   -0.02843    0.01693
 51 H     0.04563    0.03608    0.05796
 52 H     0.01373   -0.30726   -0.39879
 53 H    -0.00078   -0.00243    0.00684
 54 H     0.00311   -0.00471    0.01596
 55 H     0.01236   -0.02679    0.00412
 56 H     0.01558    0.06186    0.02981
 57 H     0.00410   -0.00441   -0.00088
 58 H    -0.00094   -0.00332   -0.00188
 59 H    -0.00258   -0.00703    0.00247
 60 H    -0.00680   -0.00433    0.01676
 61 H    -0.00967   -0.01939    0.00940
 62 H    -0.00341   -0.01407    0.01293
 63 H    -0.00336   -0.03726    0.02351
 64 H     0.00253   -0.02240    0.00453
 65 O     0.01643   -0.00723    0.00344
 66 O     0.04314    0.06120    0.06782
 67 O    -0.00331   -0.01071   -0.00868
 68 O     0.03212   -0.02365    0.01929
 69 O    -0.00048    0.00386   -0.00349
 70 O     0.00133   -0.00806   -0.02259
 71 O    -0.02023    0.02115    0.00561
 72 O     0.01812   -0.03060   -0.00760

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175255    1.507824   14.207120    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448672    3.721945   14.196754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734116    1.503283   14.206190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018477    3.721182   14.199007    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316203    4.486353   16.291785    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986779    2.292478   16.415248    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731180    4.476258   16.352587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455073    2.267158   16.352141    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732290    5.933208   14.218728    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018210    8.177429   14.191178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299891    5.947203   14.201731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584279    8.179813   14.191506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587852    6.717376   16.288891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292023    8.948565   16.294752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018879    6.715661   16.283191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280699    1.509007   14.222324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582024    3.719929   14.190301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145383    4.485476   16.265764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586354    2.252261   16.282956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163218    5.950962   14.190126    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446274    8.177085   14.185324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728415    8.924636   16.271663    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439960    6.705914   16.281094    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161928    8.936814   16.275600    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294398    1.240963   20.076661    ( 0.0000,  0.0000,  0.0000)
  49 H      7.180899    2.111940   19.054357    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863255    2.092656   20.850554    ( 0.0000,  0.0000,  0.0000)
  51 H      2.996346    4.110376   19.608739    ( 0.0000,  0.0000,  0.0000)
  52 H      4.010981    3.317565   17.549649    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767888    3.560728   20.065450    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976535    4.734152   19.054719    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522352    1.262819   20.756959    ( 0.0000,  0.0000,  0.0000)
  56 H      4.310498    3.275432   19.994570    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426165    5.826038   20.838046    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682331    6.519399   20.950823    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812220    8.674146   20.058972    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999445    8.755470   19.024060    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600098    7.838691   20.434249    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967379    8.467998   18.993245    ( 0.0000,  0.0000,  0.0000)
  63 H      4.648908    5.529045   20.262872    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524797    7.096257   20.535968    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500452    2.127705   19.992000    ( 0.0000,  0.0000,  0.0000)
  66 O      3.973019    4.034239   19.377384    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091463    8.667403   19.954687    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885830    2.152797   21.036163    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027238    6.687206   21.057754    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827536    8.685209   19.994900    ( 0.0000,  0.0000,  0.0000)
  71 O      1.269434    4.437420   19.951892    ( 0.0000,  0.0000,  0.0000)
  72 O      5.013740    6.274800   20.821720    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:39  -5.08   +inf  -266.155204    3             
iter:   2  15:35:43  -6.17  -3.95  -266.155080    2             
iter:   3  15:36:46  -6.93  -4.02  -266.155001    2             
iter:   4  15:37:49  -5.96  -4.21  -266.154990    3             
iter:   5  15:38:53  -6.98  -4.36  -266.154915    2             
iter:   6  15:39:56  -6.79  -4.56  -266.154901    2             
iter:   7  15:40:59  -7.05  -4.76  -266.154933    2             
iter:   8  15:42:03  -8.03  -4.90  -266.154932    2             

Converged after 8 iterations.

Dipole moment: (35.898510, 24.899040, -0.936169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.505509
Potential:     +460.134165
External:        +0.000000
XC:            -123.433386
Entropy (-ST):   -0.545762
Local:          +10.922679
--------------------------
Free energy:   -266.427814
Extrapolated:  -266.154932

Fermi level: -3.09012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36674    0.23520
  0   295     -3.26766    0.21378
  0   296     -3.22518    0.19856
  0   297     -3.11567    0.14088

  1   294     -3.47986    0.24503
  1   295     -3.36313    0.23469
  1   296     -3.32126    0.22745
  1   297     -3.20619    0.19036



Forces in eV/Ang:
  0 Cu   -0.00285    0.00619    0.04781
  1 Cu    0.00575   -0.00519    0.04973
  2 Cu   -0.00197   -0.00458    0.04271
  3 Cu   -0.00013   -0.00461    0.05379
  4 Cu   -0.00217    0.00411   -0.00082
  5 Cu   -0.00106    0.02653   -0.03241
  6 Cu    0.00038   -0.00731   -0.01982
  7 Cu    0.01034    0.02483   -0.01246
  8 Cu    0.00652    0.00327    0.00363
  9 Cu   -0.00050    0.00046   -0.00092
 10 Cu   -0.00128   -0.00069   -0.00589
 11 Cu    0.00094    0.00275   -0.00350
 12 Cu    0.00956    0.00748   -0.00841
 13 Cu    0.00746    0.00100   -0.00210
 14 Cu    0.00078    0.03673   -0.00521
 15 Cu    0.01415    0.00915    0.01978
 16 Cu   -0.00106    0.00472    0.04874
 17 Cu    0.00471    0.00584    0.04394
 18 Cu   -0.00109    0.00528    0.04868
 19 Cu    0.00755   -0.00259    0.04150
 20 Cu   -0.00324    0.00049   -0.01311
 21 Cu   -0.01161    0.03102   -0.01864
 22 Cu   -0.01014    0.02370   -0.00740
 23 Cu    0.00059   -0.00008    0.00428
 24 Cu    0.00058    0.00340   -0.00284
 25 Cu    0.00008    0.00237   -0.00041
 26 Cu    0.00195    0.00098   -0.00202
 27 Cu    0.00080    0.00772   -0.00123
 28 Cu    0.00105    0.00392   -0.00231
 29 Cu    0.00350    0.00714    0.00001
 30 Cu    0.00628    0.00131    0.04536
 31 Cu   -0.00407   -0.00581    0.03264
 32 Cu   -0.01449    0.03991    0.07430
 33 Cu   -0.00462    0.01553   -0.02709
 34 Cu   -0.00254    0.00339    0.00343
 35 Cu    0.00012   -0.00007   -0.00271
 36 Cu   -0.00618    0.00682   -0.00654
 37 Cu    0.00549    0.00238   -0.00269
 38 Cu    0.00407    0.01062    0.04214
 39 Cu   -0.01055   -0.00029    0.04246
 40 Cu   -0.00673    0.01329   -0.03087
 41 Cu    0.00407   -0.02576    0.01247
 42 Cu    0.01849    0.02212   -0.02609
 43 Cu   -0.00047    0.00152   -0.00122
 44 Cu   -0.00118    0.00252   -0.00276
 45 Cu    0.00003   -0.00414   -0.00555
 46 Cu   -0.00176    0.00622   -0.00367
 47 Cu    0.00394    0.00441   -0.00131
 48 H     0.01556   -0.02037    0.00007
 49 H     0.00132   -0.00554    0.05557
 50 H     0.02531   -0.02696    0.01393
 51 H     0.05106    0.03512    0.05520
 52 H     0.01406   -0.30569   -0.39611
 53 H     0.00408    0.01014    0.00653
 54 H    -0.00839    0.00627   -0.01391
 55 H     0.01722   -0.00830    0.00857
 56 H     0.01799    0.05618    0.03178
 57 H    -0.00256    0.00967    0.00180
 58 H    -0.00671   -0.00179   -0.00278
 59 H    -0.00887   -0.00605    0.00343
 60 H    -0.00575   -0.00302    0.01388
 61 H    -0.00886   -0.01575    0.00775
 62 H    -0.00518   -0.01626    0.00048
 63 H    -0.00055   -0.02978    0.02827
 64 H    -0.00165   -0.01513    0.00241
 65 O    -0.00836    0.01156   -0.05399
 66 O     0.03192    0.06954    0.06354
 67 O    -0.00178   -0.01426    0.00857
 68 O     0.00612   -0.04141    0.02151
 69 O     0.01341   -0.00956   -0.00462
 70 O     0.00713   -0.01041   -0.01255
 71 O    -0.01080   -0.00676    0.03942
 72 O     0.01803   -0.04259   -0.01030

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.175092    1.507736   14.206916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448616    3.721951   14.196701    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734064    1.503272   14.206140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018406    3.721190   14.199023    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316063    4.486335   16.291949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986824    2.292228   16.415268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730923    4.476223   16.352727    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454632    2.266777   16.351764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732228    5.933160   14.218776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018102    8.177396   14.191152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299780    5.947160   14.201798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584193    8.179768   14.191495    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587683    6.717358   16.289025    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291850    8.948579   16.294871    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018700    6.715747   16.283352    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280576    1.509017   14.222351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581862    3.719944   14.190300    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145243    4.485381   16.265913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586188    2.252161   16.283051    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163111    5.950950   14.190086    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446177    8.177049   14.185321    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728256    8.924595   16.271845    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439880    6.705849   16.281233    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161734    8.936650   16.275772    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295042    1.240149   20.076632    ( 0.0000,  0.0000,  0.0000)
  49 H      7.182347    2.111687   19.055062    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864726    2.089929   20.850769    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000928    4.109986   19.608854    ( 0.0000,  0.0000,  0.0000)
  52 H      4.016070    3.317824   17.548794    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770103    3.559869   20.065009    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979087    4.733035   19.053801    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523300    1.260874   20.756849    ( 0.0000,  0.0000,  0.0000)
  56 H      4.314014    3.273905   19.995407    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426749    5.823984   20.837450    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682760    6.517110   20.950901    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812059    8.673068   20.059166    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998991    8.754087   19.024277    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600255    7.837307   20.434525    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967220    8.466679   18.993644    ( 0.0000,  0.0000,  0.0000)
  63 H      4.650432    5.527483   20.263019    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524991    7.094771   20.535915    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500688    2.127580   19.990708    ( 0.0000,  0.0000,  0.0000)
  66 O      3.977428    4.033233   19.377882    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091289    8.666266   19.955094    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886890    2.150433   21.035967    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026409    6.684613   21.057483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827755    8.684605   19.994294    ( 0.0000,  0.0000,  0.0000)
  71 O      1.270900    4.436633   19.952560    ( 0.0000,  0.0000,  0.0000)
  72 O      5.014169    6.272505   20.821852    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:01  -4.89   +inf  -266.156323    3             
iter:   2  15:45:05  -6.12  -3.83  -266.156127    3             
iter:   3  15:46:08  -6.56  -3.98  -266.156035    2             
iter:   4  15:47:11  -6.29  -4.03  -266.155989    3             
iter:   5  15:48:14  -6.39  -4.18  -266.155920    2             
iter:   6  15:49:18  -6.69  -4.42  -266.155897    2             
iter:   7  15:50:21  -6.38  -4.50  -266.155932    2             
iter:   8  15:51:24  -7.76  -4.70  -266.155906    2             

Converged after 8 iterations.

Dipole moment: (35.866577, 24.894144, -0.936294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.314954
Potential:     +459.973065
External:        +0.000000
XC:            -123.465748
Entropy (-ST):   -0.545786
Local:          +10.924625
--------------------------
Free energy:   -266.428799
Extrapolated:  -266.155906

Fermi level: -3.09054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.36727    0.23522
  0   295     -3.26812    0.21379
  0   296     -3.22558    0.19855
  0   297     -3.11612    0.14090

  1   294     -3.48049    0.24504
  1   295     -3.36359    0.23470
  1   296     -3.32173    0.22746
  1   297     -3.20657    0.19035



Forces in eV/Ang:
  0 Cu   -0.00312    0.00582    0.04733
  1 Cu    0.00595   -0.00422    0.04913
  2 Cu   -0.00180   -0.00484    0.04175
  3 Cu   -0.00039   -0.00420    0.05253
  4 Cu   -0.00083    0.00389   -0.00183
  5 Cu   -0.00024    0.02608   -0.03362
  6 Cu   -0.00008   -0.00745   -0.01999
  7 Cu    0.01054    0.02516   -0.01186
  8 Cu    0.00578    0.00357    0.00583
  9 Cu    0.00019   -0.00150    0.00143
 10 Cu   -0.00080   -0.00126   -0.00531
 11 Cu    0.00165    0.00229   -0.00486
 12 Cu    0.00948    0.00721   -0.00943
 13 Cu    0.00530    0.00135   -0.00683
 14 Cu    0.00030    0.03391   -0.00572
 15 Cu    0.01304    0.00970    0.02085
 16 Cu   -0.00086    0.00489    0.04784
 17 Cu    0.00474    0.00493    0.04244
 18 Cu   -0.00103    0.00569    0.04727
 19 Cu    0.00751   -0.00333    0.04105
 20 Cu   -0.00419    0.00030   -0.01337
 21 Cu   -0.01088    0.03085   -0.01972
 22 Cu   -0.01162    0.02324   -0.00915
 23 Cu    0.00210    0.00045    0.00391
 24 Cu    0.00162    0.00435   -0.00246
 25 Cu   -0.00061    0.00300   -0.00018
 26 Cu   -0.00007    0.00219   -0.00112
 27 Cu   -0.00149    0.00828   -0.00102
 28 Cu    0.00212    0.00311   -0.00616
 29 Cu    0.00530    0.00751   -0.00232
 30 Cu    0.00638    0.00114    0.04451
 31 Cu   -0.00403   -0.00487    0.03153
 32 Cu   -0.01573    0.04036    0.07394
 33 Cu   -0.00575    0.01567   -0.02883
 34 Cu   -0.00222    0.00242    0.00360
 35 Cu   -0.00115   -0.00171   -0.00209
 36 Cu   -0.00479    0.00411   -0.00498
 37 Cu    0.01040    0.00144   -0.00852
 38 Cu    0.00383    0.01077    0.04019
 39 Cu   -0.01054   -0.00095    0.04073
 40 Cu   -0.00652    0.01345   -0.03236
 41 Cu    0.00458   -0.02549    0.01161
 42 Cu    0.01906    0.02233   -0.02837
 43 Cu   -0.00105    0.00178   -0.00109
 44 Cu   -0.00002    0.00395   -0.00248
 45 Cu    0.00037   -0.00261   -0.00870
 46 Cu   -0.00113    0.00571   -0.00398
 47 Cu    0.00289    0.00740   -0.00262
 48 H     0.00021    0.00489   -0.00403
 49 H    -0.03015   -0.00747   -0.03629
 50 H     0.01229   -0.02572    0.01590
 51 H     0.04937    0.03376    0.05548
 52 H     0.01271   -0.30222   -0.39295
 53 H    -0.00268   -0.00067    0.00899
 54 H     0.00636   -0.00709    0.02552
 55 H     0.01171   -0.02079    0.00389
 56 H     0.01680    0.05837    0.02796
 57 H     0.00701   -0.00961   -0.00381
 58 H     0.00406   -0.00200   -0.00193
 59 H     0.00639   -0.00613    0.00183
 60 H     0.00142   -0.00069   -0.02806
 61 H    -0.00892   -0.01846    0.00908
 62 H    -0.00491   -0.01641    0.00156
 63 H    -0.01372   -0.05932    0.00567
 64 H     0.01533   -0.04447    0.01190
 65 O     0.04730   -0.01927    0.05802
 66 O     0.03290    0.06793    0.06480
 67 O    -0.00110   -0.01243    0.00682
 68 O     0.02994   -0.02655    0.02972
 69 O    -0.01352    0.01124    0.00127
 70 O    -0.01945   -0.02224    0.03608
 71 O    -0.00734    0.01552   -0.01560
 72 O     0.01793    0.02531    0.00547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.174889    1.507641   14.206768    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448551    3.721880   14.196689    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733991    1.503227   14.206081    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018347    3.721183   14.199012    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315840    4.486279   16.292157    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986923    2.291956   16.415070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730710    4.476190   16.352811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454068    2.266304   16.351368    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732203    5.933126   14.218817    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018009    8.177400   14.191145    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299635    5.947139   14.201885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584037    8.179752   14.191525    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587409    6.717356   16.289251    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291683    8.948549   16.294980    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018548    6.715838   16.283548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280456    1.508993   14.222387    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581652    3.719892   14.190329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145065    4.485210   16.266153    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586122    2.252014   16.283067    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162964    5.950935   14.190071    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446091    8.177066   14.185347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728074    8.924552   16.272001    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439807    6.705782   16.281424    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161478    8.936547   16.275978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295420    1.239664   20.076585    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183115    2.111317   19.053980    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866326    2.086861   20.851038    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006457    4.109342   19.608735    ( 0.0000,  0.0000,  0.0000)
  52 H      4.022073    3.317891   17.547484    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772687    3.558714   20.064591    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982345    4.731473   19.053579    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524272    1.258614   20.756597    ( 0.0000,  0.0000,  0.0000)
  56 H      4.318344    3.271906   19.996224    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427668    5.821115   20.836601    ( 0.0000,  0.0000,  0.0000)
  58 H      6.683533    6.514379   20.950935    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812261    8.671796   20.059406    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998730    8.752620   19.023318    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600407    7.835636   20.434890    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967007    8.465050   18.993974    ( 0.0000,  0.0000,  0.0000)
  63 H      4.651822    5.524715   20.262459    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525690    7.092087   20.536125    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502480    2.126767   19.991852    ( 0.0000,  0.0000,  0.0000)
  66 O      3.982574    4.032129   19.378524    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091169    8.664854   19.955767    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888584    2.147894   21.036161    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026101    6.681908   21.057418    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827314    8.683413   19.995285    ( 0.0000,  0.0000,  0.0000)
  71 O      1.273122    4.435911   19.952060    ( 0.0000,  0.0000,  0.0000)
  72 O      5.014629    6.271642   20.822479    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:40  -4.63   +inf  -266.158499    2             
iter:   2  15:57:43  -6.08  -3.89  -266.157768    2             
iter:   3  15:58:46  -5.18  -3.98  -266.157376    3             
iter:   4  15:59:49  -5.85  -4.07  -266.157729    2             
iter:   5  16:00:52  -6.10  -3.95  -266.157287    2             
iter:   6  16:01:55  -6.26  -4.31  -266.157220    2             
iter:   7  16:02:58  -6.55  -4.43  -266.157205    2             
iter:   8  16:04:02  -7.17  -4.66  -266.157201    2             
iter:   9  16:05:05  -6.84  -4.60  -266.157183    2             
iter:  10  16:06:08  -7.15  -4.79  -266.157197    2             
iter:  11  16:07:11  -7.90  -5.00  -266.157186    2             

Converged after 11 iterations.

Dipole moment: (35.873673, 24.885385, -0.939413) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.472033
Potential:     +460.094810
External:        +0.000000
XC:            -123.426428
Entropy (-ST):   -0.545782
Local:          +10.919356
--------------------------
Free energy:   -266.430076
Extrapolated:  -266.157186

Fermi level: -3.09329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37009    0.23523
  0   295     -3.27088    0.21379
  0   296     -3.22832    0.19854
  0   297     -3.11887    0.14090

  1   294     -3.48346    0.24505
  1   295     -3.36637    0.23470
  1   296     -3.32453    0.22747
  1   297     -3.20938    0.19037



Forces in eV/Ang:
  0 Cu   -0.00294    0.00596    0.04625
  1 Cu    0.00591   -0.00463    0.04807
  2 Cu   -0.00193   -0.00477    0.04089
  3 Cu   -0.00018   -0.00436    0.05181
  4 Cu   -0.00157    0.00403   -0.00204
  5 Cu   -0.00048    0.02618   -0.03355
  6 Cu    0.00002   -0.00760   -0.02080
  7 Cu    0.01047    0.02493   -0.01295
  8 Cu    0.00652    0.00342    0.00550
  9 Cu   -0.00048   -0.00046    0.00193
 10 Cu   -0.00195   -0.00096   -0.00499
 11 Cu    0.00040    0.00258   -0.00425
 12 Cu    0.00765    0.00673   -0.00945
 13 Cu    0.00651    0.00420   -0.00821
 14 Cu    0.00281    0.03359   -0.00817
 15 Cu    0.01407    0.01012    0.01468
 16 Cu   -0.00095    0.00481    0.04697
 17 Cu    0.00470    0.00530    0.04183
 18 Cu   -0.00097    0.00552    0.04664
 19 Cu    0.00753   -0.00305    0.03999
 20 Cu   -0.00391    0.00027   -0.01361
 21 Cu   -0.01128    0.03106   -0.01973
 22 Cu   -0.01125    0.02345   -0.00884
 23 Cu    0.00046    0.00039    0.00464
 24 Cu    0.00072    0.00362   -0.00223
 25 Cu   -0.00004    0.00282    0.00018
 26 Cu    0.00161    0.00142   -0.00121
 27 Cu    0.00112    0.00662   -0.00361
 28 Cu    0.00212    0.00224   -0.00699
 29 Cu    0.00390    0.00549   -0.00287
 30 Cu    0.00634    0.00123    0.04365
 31 Cu   -0.00420   -0.00529    0.03075
 32 Cu   -0.01568    0.03994    0.07326
 33 Cu   -0.00536    0.01585   -0.02828
 34 Cu   -0.00184    0.00241    0.00275
 35 Cu    0.00057   -0.00074   -0.00164
 36 Cu   -0.00500    0.00666   -0.01005
 37 Cu    0.00892    0.00311   -0.00704
 38 Cu    0.00387    0.01079    0.03960
 39 Cu   -0.01051   -0.00068    0.04018
 40 Cu   -0.00680    0.01346   -0.03219
 41 Cu    0.00433   -0.02564    0.01173
 42 Cu    0.01885    0.02217   -0.02752
 43 Cu   -0.00014    0.00131    0.00063
 44 Cu   -0.00091    0.00299   -0.00174
 45 Cu   -0.00059   -0.00430   -0.00979
 46 Cu   -0.00253    0.00461   -0.00595
 47 Cu    0.00385    0.00472   -0.00517
 48 H     0.01800   -0.02517    0.00152
 49 H     0.00204   -0.00557    0.06271
 50 H     0.01449   -0.02333    0.01574
 51 H     0.03195    0.03398    0.06003
 52 H     0.01188   -0.29953   -0.38982
 53 H    -0.00016    0.00795    0.00991
 54 H    -0.00646    0.00491   -0.00434
 55 H     0.01161   -0.01621    0.00522
 56 H     0.01029    0.06670    0.02274
 57 H    -0.00348    0.01164    0.00162
 58 H    -0.01159   -0.00093   -0.00271
 59 H    -0.01730   -0.00539    0.00602
 60 H    -0.01198   -0.00500    0.05484
 61 H    -0.00859   -0.01684    0.00950
 62 H    -0.00245   -0.01176    0.01865
 63 H     0.00774   -0.01047    0.04206
 64 H    -0.01273    0.00362   -0.00339
 65 O    -0.01097    0.01266   -0.05845
 66 O     0.05454    0.06680    0.06788
 67 O    -0.00453   -0.02083   -0.01359
 68 O     0.02654   -0.02615    0.02620
 69 O     0.01560   -0.01120   -0.00238
 70 O     0.02233   -0.01108   -0.06027
 71 O     0.00060   -0.00433    0.02066
 72 O     0.02234   -0.08214   -0.01924

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    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     1.174677    1.507530   14.206677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448441    3.721768   14.196752    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733839    1.503153   14.206028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018244    3.721171   14.199002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315433    4.486159   16.292395    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987124    2.291827   16.414574    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730679    4.476166   16.352707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453418    2.265757   16.350652    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732141    5.933107   14.218889    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017889    8.177414   14.191172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299477    5.947138   14.202015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583879    8.179734   14.191599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587139    6.717296   16.289437    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291522    8.948430   16.295009    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018366    6.715838   16.283734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280357    1.508931   14.222401    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581469    3.719808   14.190418    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144825    4.485080   16.266230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586100    2.251892   16.283035    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162812    5.950898   14.190172    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445972    8.177103   14.185440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727820    8.924421   16.272045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439667    6.705660   16.281561    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161193    8.936390   16.276077    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296351    1.238113   20.076783    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184622    2.110894   19.055565    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868196    2.083464   20.851378    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012316    4.108409   19.608593    ( 0.0000,  0.0000,  0.0000)
  52 H      4.029144    3.317662   17.545554    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775837    3.557612   20.064239    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985819    4.729958   19.052750    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525292    1.256126   20.756243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.323344    3.269754   19.996796    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428472    5.818302   20.835727    ( 0.0000,  0.0000,  0.0000)
  58 H      6.683947    6.511153   20.950881    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811750    8.670326   20.059908    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998040    8.750840   19.025021    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600564    7.833685   20.435384    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966853    8.463273   18.995068    ( 0.0000,  0.0000,  0.0000)
  63 H      4.654096    5.522891   20.262854    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525607    7.090313   20.535899    ( 0.0000,  0.0000,  0.0000)
  65 O      7.503320    2.126677   19.990264    ( 0.0000,  0.0000,  0.0000)
  66 O      3.989678    4.030930   19.379582    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090941    8.662703   19.955757    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890927    2.145119   21.036654    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024997    6.677952   21.057413    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828117    8.682047   19.993444    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276620    4.434321   19.951900    ( 0.0000,  0.0000,  0.0000)
  72 O      5.015336    6.267121   20.822450    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:10:23  -4.46   +inf  -266.163131    3             
iter:   2  16:11:26  -4.90  -3.36  -266.161605    3             
iter:   3  16:12:30  -5.76  -3.45  -266.159240    2             
iter:   4  16:13:33  -5.47  -3.85  -266.158952    3             
iter:   5  16:14:36  -6.30  -4.00  -266.158765    2             
iter:   6  16:15:39  -6.22  -4.07  -266.158702    2             
iter:   7  16:16:42  -6.27  -4.38  -266.158809    2             
iter:   8  16:17:46  -7.20  -4.44  -266.158769    2             
iter:   9  16:18:49  -6.78  -4.48  -266.158711    2             
iter:  10  16:19:52  -8.24  -4.76  -266.158713    2             

Converged after 10 iterations.

Dipole moment: (35.823410, 24.876265, -0.940346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.272719
Potential:     +459.949633
External:        +0.000000
XC:            -123.488047
Entropy (-ST):   -0.545743
Local:          +10.925292
--------------------------
Free energy:   -266.431584
Extrapolated:  -266.158713

Fermi level: -3.09336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37023    0.23524
  0   295     -3.27084    0.21376
  0   296     -3.22828    0.19850
  0   297     -3.11891    0.14088

  1   294     -3.48371    0.24506
  1   295     -3.36651    0.23471
  1   296     -3.32459    0.22747
  1   297     -3.20963    0.19045



Forces in eV/Ang:
  0 Cu   -0.00303    0.00621    0.04774
  1 Cu    0.00586   -0.00499    0.04949
  2 Cu   -0.00190   -0.00459    0.04249
  3 Cu   -0.00007   -0.00461    0.05356
  4 Cu   -0.00220    0.00406   -0.00094
  5 Cu   -0.00074    0.02612   -0.03263
  6 Cu    0.00015   -0.00778   -0.01975
  7 Cu    0.01034    0.02491   -0.01234
  8 Cu    0.00631    0.00310    0.00469
  9 Cu   -0.00045    0.00069    0.00168
 10 Cu   -0.00142   -0.00068   -0.00434
 11 Cu    0.00052    0.00254   -0.00499
 12 Cu    0.00991    0.00611   -0.00702
 13 Cu    0.00865   -0.00174   -0.00723
 14 Cu    0.00115    0.03264   -0.00591
 15 Cu    0.01506    0.00834    0.01802
 16 Cu   -0.00093    0.00456    0.04869
 17 Cu    0.00484    0.00565    0.04365
 18 Cu   -0.00108    0.00527    0.04853
 19 Cu    0.00744   -0.00276    0.04154
 20 Cu   -0.00363    0.00028   -0.01236
 21 Cu   -0.01151    0.03111   -0.01821
 22 Cu   -0.01093    0.02342   -0.00694
 23 Cu   -0.00043    0.00063    0.00431
 24 Cu    0.00039    0.00324   -0.00114
 25 Cu    0.00078    0.00217    0.00041
 26 Cu    0.00259    0.00074   -0.00116
 27 Cu    0.00139    0.00722   -0.00079
 28 Cu    0.00139    0.00370   -0.00235
 29 Cu    0.00386    0.00788   -0.00033
 30 Cu    0.00640    0.00156    0.04523
 31 Cu   -0.00424   -0.00568    0.03251
 32 Cu   -0.01558    0.03965    0.07376
 33 Cu   -0.00515    0.01606   -0.02674
 34 Cu   -0.00168    0.00255    0.00350
 35 Cu    0.00052    0.00024   -0.00127
 36 Cu   -0.00546    0.00613   -0.00665
 37 Cu    0.00723    0.00189   -0.00430
 38 Cu    0.00398    0.01070    0.04151
 39 Cu   -0.01055   -0.00034    0.04211
 40 Cu   -0.00686    0.01344   -0.03044
 41 Cu    0.00384   -0.02562    0.01309
 42 Cu    0.01851    0.02194   -0.02531
 43 Cu    0.00010    0.00128    0.00031
 44 Cu   -0.00143    0.00170   -0.00168
 45 Cu    0.00048   -0.00299   -0.00752
 46 Cu   -0.00256    0.00613   -0.00386
 47 Cu    0.00401    0.00461   -0.00138
 48 H    -0.00678    0.01852   -0.00686
 49 H    -0.04162   -0.00842   -0.06707
 50 H     0.03013   -0.02453    0.01255
 51 H     0.07193    0.02927    0.05095
 52 H     0.01158   -0.29550   -0.38425
 53 H    -0.00276    0.00032    0.00989
 54 H     0.00382   -0.00393    0.01919
 55 H     0.02092   -0.00069    0.01025
 56 H     0.01478    0.06147    0.02861
 57 H     0.01278   -0.02159   -0.00675
 58 H     0.00647   -0.00396   -0.00069
 59 H     0.03387   -0.00597   -0.00065
 60 H     0.01597    0.00579   -0.10687
 61 H    -0.00802   -0.02237    0.00932
 62 H    -0.00926   -0.02329   -0.03024
 63 H    -0.03107   -0.09681   -0.02214
 64 H     0.04127   -0.08700    0.02702
 65 O     0.06655   -0.03545    0.09561
 66 O     0.00082    0.07035    0.06011
 67 O     0.00505   -0.00225    0.04278
 68 O     0.00007   -0.04242    0.02276
 69 O    -0.02537    0.02458    0.00247
 70 O    -0.06277   -0.02637    0.13006
 71 O    -0.00326    0.01070   -0.01139
 72 O     0.01166    0.11638    0.02040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174451    1.507386   14.206607    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448283    3.721675   14.196880    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733631    1.503060   14.206011    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018100    3.721152   14.198955    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314962    4.485947   16.292775    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987532    2.291570   16.413856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730765    4.476156   16.352523    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452750    2.265055   16.349788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731989    5.933116   14.218982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017724    8.177423   14.191288    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299352    5.947130   14.202204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583775    8.179680   14.191718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586888    6.717214   16.289708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291326    8.948303   16.295179    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018153    6.715875   16.284027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280279    1.508837   14.222443    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581312    3.719742   14.190590    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144482    4.484979   16.266284    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586030    2.251739   16.283076    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162668    5.950842   14.190376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445786    8.177093   14.185603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727547    8.924259   16.272061    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439451    6.705568   16.281730    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160888    8.936171   16.276236    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296588    1.237721   20.076792    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184607    2.110253   19.053161    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871265    2.079573   20.851634    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020725    4.106948   19.608059    ( 0.0000,  0.0000,  0.0000)
  52 H      4.037406    3.316894   17.542714    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779471    3.556165   20.063950    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990069    4.728022   19.052502    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526908    1.254151   20.756048    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329331    3.267221   19.997478    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430026    5.813740   20.834377    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684931    6.507201   20.950838    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813200    8.668601   20.060345    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998373    8.749294   19.020950    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600745    7.831106   20.436017    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966393    8.460701   18.994381    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655203    5.517352   20.260822    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527592    7.084579   20.536854    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507262    2.124808   19.993890    ( 0.0000,  0.0000,  0.0000)
  66 O      3.996200    4.029902   19.380817    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091104    8.660729   19.958032    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892573    2.141113   21.037295    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.025219    6.674543   21.057722    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825729    8.679652   19.998714    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281253    4.432586   19.950425    ( 0.0000,  0.0000,  0.0000)
  72 O      5.015747    6.269249   20.823840    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:12  -4.02   +inf  -266.171643    3             
iter:   2  16:26:15  -4.40  -3.10  -266.167807    3             
iter:   3  16:27:18  -5.20  -3.19  -266.160068    3             
iter:   4  16:28:22  -5.12  -3.56  -266.158925    3             
iter:   5  16:29:25  -5.47  -3.68  -266.158804    3             
iter:   6  16:30:28  -5.95  -3.75  -266.158484    2             
iter:   7  16:31:31  -5.73  -4.01  -266.158265    2             
iter:   8  16:32:35  -6.90  -4.11  -266.158248    2             
iter:   9  16:33:38  -6.28  -4.16  -266.158288    3             
iter:  10  16:34:41  -7.36  -4.52  -266.158245    2             
iter:  11  16:35:44  -6.88  -4.66  -266.158292    2             
iter:  12  16:36:47  -7.75  -4.64  -266.158266    2             

Converged after 12 iterations.

Dipole moment: (35.857231, 24.868442, -0.950358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.622512
Potential:     +460.186617
External:        +0.000000
XC:            -123.364442
Entropy (-ST):   -0.545732
Local:          +10.914937
--------------------------
Free energy:   -266.431132
Extrapolated:  -266.158266

Fermi level: -3.10208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37905    0.23525
  0   295     -3.27951    0.21375
  0   296     -3.23685    0.19844
  0   297     -3.12754    0.14083

  1   294     -3.49289    0.24508
  1   295     -3.37525    0.23472
  1   296     -3.33327    0.22747
  1   297     -3.21835    0.19046



Forces in eV/Ang:
  0 Cu   -0.00326    0.00611    0.04527
  1 Cu    0.00573   -0.00510    0.04706
  2 Cu   -0.00175   -0.00480    0.04002
  3 Cu   -0.00001   -0.00478    0.05112
  4 Cu   -0.00248    0.00403   -0.00169
  5 Cu   -0.00076    0.02590   -0.03361
  6 Cu    0.00010   -0.00793   -0.02022
  7 Cu    0.01015    0.02500   -0.01302
  8 Cu    0.00566    0.00305    0.00391
  9 Cu    0.00026    0.00124    0.00167
 10 Cu   -0.00008   -0.00024   -0.00489
 11 Cu    0.00100    0.00221   -0.00551
 12 Cu    0.00957    0.00671   -0.01022
 13 Cu    0.00847   -0.00023   -0.01226
 14 Cu    0.00099    0.02969   -0.00790
 15 Cu    0.01717    0.01185    0.01180
 16 Cu   -0.00094    0.00467    0.04629
 17 Cu    0.00503    0.00578    0.04107
 18 Cu   -0.00120    0.00537    0.04611
 19 Cu    0.00727   -0.00271    0.03890
 20 Cu   -0.00363    0.00036   -0.01284
 21 Cu   -0.01167    0.03117   -0.01885
 22 Cu   -0.01097    0.02341   -0.00713
 23 Cu   -0.00032    0.00023    0.00454
 24 Cu    0.00074    0.00325   -0.00130
 25 Cu    0.00070    0.00137    0.00139
 26 Cu    0.00240    0.00042   -0.00114
 27 Cu    0.00160    0.00478   -0.00533
 28 Cu    0.00178    0.00307   -0.00807
 29 Cu    0.00430    0.00530   -0.00430
 30 Cu    0.00648    0.00149    0.04264
 31 Cu   -0.00418   -0.00586    0.03016
 32 Cu   -0.01572    0.03944    0.07281
 33 Cu   -0.00517    0.01614   -0.02714
 34 Cu   -0.00217    0.00293    0.00317
 35 Cu   -0.00078    0.00043   -0.00144
 36 Cu   -0.00417    0.00669   -0.01093
 37 Cu    0.00651    0.00384   -0.00621
 38 Cu    0.00413    0.01083    0.03884
 39 Cu   -0.01055   -0.00021    0.03963
 40 Cu   -0.00679    0.01335   -0.03101
 41 Cu    0.00341   -0.02550    0.01265
 42 Cu    0.01842    0.02188   -0.02559
 43 Cu   -0.00001    0.00135    0.00014
 44 Cu   -0.00162    0.00125   -0.00268
 45 Cu    0.00148   -0.00302   -0.00857
 46 Cu   -0.00327    0.00224   -0.00725
 47 Cu    0.00303    0.00296   -0.00539
 48 H     0.05225   -0.08004    0.01094
 49 H     0.05489   -0.00338    0.21431
 50 H    -0.02677   -0.02169    0.02588
 51 H    -0.00881    0.03596    0.07115
 52 H     0.00928   -0.29081   -0.38116
 53 H     0.00669    0.01244    0.01007
 54 H    -0.01110    0.01075   -0.01959
 55 H    -0.00518   -0.05952   -0.00397
 56 H     0.00610    0.07152    0.02601
 57 H    -0.02528    0.05559    0.01425
 58 H    -0.03108    0.00016   -0.00178
 59 H    -0.10672   -0.00727    0.01870
 60 H    -0.05466   -0.02248    0.30460
 61 H    -0.00805   -0.01806    0.01167
 62 H     0.00833    0.00435    0.10096
 63 H     0.06432    0.11104    0.13605
 64 H    -0.09796    0.14711   -0.04974
 65 O    -0.11307    0.07510   -0.23133
 66 O     0.09727    0.06694    0.04977
 67 O    -0.02442   -0.03892   -0.10929
 68 O     0.08920    0.03007    0.02000
 69 O     0.06213   -0.06447   -0.01776
 70 O     0.17288    0.02383   -0.35103
 71 O    -0.00945   -0.01255    0.03809
 72 O     0.05264   -0.37314   -0.07065

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174447    1.507382   14.206604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448282    3.721686   14.196892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733635    1.503062   14.206008    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018097    3.721149   14.198938    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314957    4.485943   16.292756    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987566    2.291567   16.413766    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730784    4.476153   16.352483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452783    2.265075   16.349708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731973    5.933117   14.218990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017720    8.177424   14.191299    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299358    5.947122   14.202224    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583785    8.179670   14.191723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586896    6.717189   16.289667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291323    8.948299   16.295136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018155    6.715860   16.283998    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280275    1.508838   14.222446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581303    3.719748   14.190600    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144473    4.484995   16.266223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586017    2.251756   16.283061    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162669    5.950841   14.190391    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445770    8.177081   14.185600    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727555    8.924252   16.272037    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439426    6.705536   16.281692    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160877    8.936145   16.276197    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297102    1.236872   20.076944    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185353    2.110262   19.055448    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870879    2.079490   20.851772    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020392    4.106944   19.608255    ( 0.0000,  0.0000,  0.0000)
  52 H      4.037613    3.316606   17.542276    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779657    3.556231   20.063969    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990051    4.728101   19.052197    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526751    1.253583   20.755922    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329433    3.267299   19.997505    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429754    5.814248   20.834515    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684629    6.507104   20.950827    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812045    8.668536   20.060543    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997796    8.749031   19.024326    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600743    7.831018   20.436075    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966523    8.460842   18.995473    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656013    5.518884   20.262104    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526470    7.086358   20.536246    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505915    2.125663   19.991347    ( 0.0000,  0.0000,  0.0000)
  66 O      3.997132    4.029962   19.380799    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090854    8.660359   19.956812    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893436    2.141648   21.037306    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024519    6.673679   21.057556    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827684    8.679997   19.994826    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281387    4.432320   19.950712    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016148    6.265139   20.823103    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:07  -4.45   +inf  -266.169808    3             
iter:   2  16:42:10  -4.70  -3.25  -266.167148    3             
iter:   3  16:43:13  -5.46  -3.33  -266.163188    2             
iter:   4  16:44:17  -5.22  -3.77  -266.162549    3             
iter:   5  16:45:20  -5.82  -3.85  -266.162120    3             
iter:   6  16:46:23  -5.85  -3.96  -266.161982    2             
iter:   7  16:47:26  -6.23  -4.32  -266.162069    2             
iter:   8  16:48:30  -6.90  -4.37  -266.162055    2             
iter:   9  16:49:33  -6.61  -4.40  -266.161979    2             
iter:  10  16:50:36  -8.17  -4.71  -266.161986    2             

Converged after 10 iterations.

Dipole moment: (35.812776, 24.864413, -0.946081) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.403713
Potential:     +460.042954
External:        +0.000000
XC:            -123.461580
Entropy (-ST):   -0.545697
Local:          +10.933201
--------------------------
Free energy:   -266.434835
Extrapolated:  -266.161986

Fermi level: -3.09802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37502    0.23526
  0   295     -3.27536    0.21372
  0   296     -3.23273    0.19842
  0   297     -3.12347    0.14082

  1   294     -3.48875    0.24508
  1   295     -3.37121    0.23472
  1   296     -3.32922    0.22747
  1   297     -3.21438    0.19050



Forces in eV/Ang:
  0 Cu   -0.00320    0.00614    0.04744
  1 Cu    0.00580   -0.00506    0.04917
  2 Cu   -0.00180   -0.00474    0.04222
  3 Cu   -0.00001   -0.00475    0.05331
  4 Cu   -0.00249    0.00424   -0.00082
  5 Cu   -0.00074    0.02576   -0.03273
  6 Cu    0.00018   -0.00775   -0.01940
  7 Cu    0.01027    0.02478   -0.01223
  8 Cu    0.00594    0.00329    0.00383
  9 Cu   -0.00020    0.00146    0.00134
 10 Cu   -0.00075   -0.00055   -0.00526
 11 Cu    0.00069    0.00299   -0.00661
 12 Cu    0.01041    0.00653   -0.00596
 13 Cu    0.00892   -0.00319   -0.00801
 14 Cu    0.00088    0.03163   -0.00528
 15 Cu    0.01516    0.00815    0.01649
 16 Cu   -0.00090    0.00461    0.04852
 17 Cu    0.00501    0.00574    0.04342
 18 Cu   -0.00115    0.00534    0.04832
 19 Cu    0.00732   -0.00269    0.04128
 20 Cu   -0.00365    0.00012   -0.01156
 21 Cu   -0.01158    0.03132   -0.01752
 22 Cu   -0.01099    0.02350   -0.00586
 23 Cu   -0.00033    0.00053    0.00379
 24 Cu    0.00066    0.00262   -0.00158
 25 Cu    0.00065    0.00171    0.00019
 26 Cu    0.00213    0.00002   -0.00195
 27 Cu    0.00112    0.00657   -0.00029
 28 Cu    0.00127    0.00310   -0.00263
 29 Cu    0.00387    0.00809   -0.00022
 30 Cu    0.00647    0.00156    0.04489
 31 Cu   -0.00425   -0.00578    0.03231
 32 Cu   -0.01588    0.03932    0.07358
 33 Cu   -0.00526    0.01644   -0.02618
 34 Cu   -0.00185    0.00243    0.00260
 35 Cu   -0.00002    0.00076   -0.00199
 36 Cu   -0.00441    0.00587   -0.00583
 37 Cu    0.00819    0.00178   -0.00375
 38 Cu    0.00404    0.01084    0.04111
 39 Cu   -0.01058   -0.00023    0.04193
 40 Cu   -0.00692    0.01307   -0.02985
 41 Cu    0.00356   -0.02569    0.01377
 42 Cu    0.01834    0.02193   -0.02428
 43 Cu    0.00000    0.00116   -0.00091
 44 Cu   -0.00128    0.00101   -0.00270
 45 Cu    0.00088   -0.00297   -0.00815
 46 Cu   -0.00235    0.00498   -0.00297
 47 Cu    0.00411    0.00416   -0.00130
 48 H     0.00697   -0.00242   -0.00268
 49 H    -0.01747   -0.00626    0.00515
 50 H     0.01920   -0.02178    0.01568
 51 H     0.03506    0.03323    0.05785
 52 H     0.00798   -0.29055   -0.37857
 53 H    -0.00070    0.00313    0.00881
 54 H    -0.00287    0.00121    0.00569
 55 H     0.01731   -0.00830    0.01046
 56 H     0.00809    0.07072    0.02594
 57 H     0.00304   -0.00159   -0.00028
 58 H    -0.00376   -0.00196   -0.00029
 59 H     0.00789   -0.00598    0.00435
 60 H     0.00203    0.00051   -0.01509
 61 H    -0.00658   -0.01937    0.00839
 62 H    -0.00509   -0.01622   -0.00127
 63 H    -0.00849   -0.04476    0.01775
 64 H     0.01189   -0.03460    0.01163
 65 O     0.01844   -0.00996    0.00934
 66 O     0.03278    0.06511    0.05172
 67 O    -0.00021   -0.01226    0.00965
 68 O     0.01419   -0.03081    0.01836
 69 O    -0.00323    0.00207   -0.00383
 70 O    -0.01188   -0.01582    0.02203
 71 O    -0.00367    0.00234    0.00513
 72 O     0.01884    0.00164   -0.00573

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174446    1.507381   14.206602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448281    3.721689   14.196894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733635    1.503061   14.206007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018096    3.721149   14.198931    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314956    4.485940   16.292764    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987575    2.291559   16.413757    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730789    4.476153   16.352482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452783    2.265068   16.349697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731969    5.933118   14.218990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017719    8.177422   14.191302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299359    5.947120   14.202225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583787    8.179667   14.191722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586896    6.717186   16.289672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291321    8.948298   16.295141    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018154    6.715863   16.284002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280275    1.508837   14.222445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581303    3.719750   14.190601    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144470    4.484996   16.266223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586017    2.251754   16.283065    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162670    5.950840   14.190392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445767    8.177076   14.185600    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727556    8.924250   16.272034    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.705535   16.281695    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160876    8.936141   16.276200    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297104    1.236875   20.076945    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185341    2.110256   19.055439    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870910    2.079471   20.851775    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020425    4.106929   19.608259    ( 0.0000,  0.0000,  0.0000)
  52 H      4.037663    3.316578   17.542229    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779685    3.556221   20.063968    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990071    4.728094   19.052189    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526773    1.253585   20.755930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329465    3.267306   19.997507    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429765    5.814214   20.834509    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684630    6.507072   20.950829    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812075    8.668524   20.060552    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997809    8.749028   19.024281    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600747    7.830995   20.436079    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966519    8.460821   18.995462    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656014    5.518835   20.262089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526495    7.086298   20.536264    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505941    2.125642   19.991377    ( 0.0000,  0.0000,  0.0000)
  66 O      3.997187    4.029960   19.380791    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090858    8.660342   19.956838    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893440    2.141614   21.037301    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024526    6.673646   21.057554    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827661    8.679974   19.994891    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281439    4.432292   19.950691    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016152    6.265158   20.823102    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:19  -5.68   +inf  -266.163315    3             
iter:   2  16:54:22  -5.33  -3.65  -266.163035    2             
iter:   3  16:55:26  -6.21  -3.77  -266.162000    2             
iter:   4  16:56:29  -7.12  -4.60  -266.162004    2             
iter:   5  16:57:32  -8.02  -4.94  -266.162014    2             

Converged after 5 iterations.

Dipole moment: (35.812859, 24.864146, -0.944782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.334435
Potential:     +459.990898
External:        +0.000000
XC:            -123.464272
Entropy (-ST):   -0.545721
Local:          +10.918655
--------------------------
Free energy:   -266.434875
Extrapolated:  -266.162014

Fermi level: -3.09710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37404    0.23525
  0   295     -3.27447    0.21373
  0   296     -3.23188    0.19844
  0   297     -3.12258    0.14084

  1   294     -3.48781    0.24507
  1   295     -3.37025    0.23471
  1   296     -3.32830    0.22747
  1   297     -3.21345    0.19049



Forces in eV/Ang:
  0 Cu   -0.00316    0.00616    0.04711
  1 Cu    0.00580   -0.00507    0.04880
  2 Cu   -0.00184   -0.00475    0.04184
  3 Cu   -0.00001   -0.00473    0.05285
  4 Cu   -0.00245    0.00408   -0.00114
  5 Cu   -0.00071    0.02568   -0.03277
  6 Cu    0.00021   -0.00790   -0.01976
  7 Cu    0.01032    0.02469   -0.01232
  8 Cu    0.00599    0.00311    0.00361
  9 Cu   -0.00023    0.00138    0.00234
 10 Cu   -0.00101   -0.00066   -0.00565
 11 Cu    0.00040    0.00297   -0.00649
 12 Cu    0.00996    0.00728   -0.00852
 13 Cu    0.00693   -0.00024   -0.00966
 14 Cu    0.00007    0.03085   -0.00808
 15 Cu    0.01582    0.01097    0.01306
 16 Cu   -0.00091    0.00464    0.04818
 17 Cu    0.00496    0.00573    0.04300
 18 Cu   -0.00114    0.00534    0.04790
 19 Cu    0.00737   -0.00272    0.04093
 20 Cu   -0.00371    0.00028   -0.01173
 21 Cu   -0.01153    0.03146   -0.01800
 22 Cu   -0.01108    0.02354   -0.00628
 23 Cu   -0.00050    0.00059    0.00425
 24 Cu    0.00074    0.00263   -0.00243
 25 Cu    0.00072    0.00208    0.00048
 26 Cu    0.00220    0.00009   -0.00210
 27 Cu    0.00212    0.00506   -0.00431
 28 Cu    0.00183    0.00215   -0.00646
 29 Cu    0.00328    0.00611   -0.00315
 30 Cu    0.00648    0.00151    0.04458
 31 Cu   -0.00425   -0.00578    0.03196
 32 Cu   -0.01596    0.03925    0.07358
 33 Cu   -0.00534    0.01628   -0.02644
 34 Cu   -0.00165    0.00207    0.00150
 35 Cu    0.00030    0.00071   -0.00208
 36 Cu   -0.00296    0.00640   -0.00988
 37 Cu    0.00955    0.00342   -0.00571
 38 Cu    0.00404    0.01083    0.04070
 39 Cu   -0.01058   -0.00026    0.04148
 40 Cu   -0.00695    0.01323   -0.03005
 41 Cu    0.00364   -0.02554    0.01354
 42 Cu    0.01837    0.02203   -0.02474
 43 Cu    0.00010    0.00132   -0.00011
 44 Cu   -0.00141    0.00115   -0.00312
 45 Cu    0.00019   -0.00360   -0.00804
 46 Cu   -0.00275    0.00280   -0.00555
 47 Cu    0.00427    0.00342   -0.00405
 48 H     0.00668   -0.00273   -0.00318
 49 H    -0.01708   -0.00714    0.00588
 50 H     0.01797   -0.02175    0.01513
 51 H     0.03707    0.03368    0.05784
 52 H     0.00827   -0.29054   -0.37847
 53 H    -0.00087    0.00441    0.00871
 54 H    -0.00320    0.00115    0.00649
 55 H     0.01815   -0.00798    0.00992
 56 H     0.00887    0.07198    0.02547
 57 H     0.00275   -0.00186   -0.00071
 58 H    -0.00369   -0.00315   -0.00075
 59 H     0.00675   -0.00601    0.00322
 60 H    -0.00036    0.00032   -0.01180
 61 H    -0.00662   -0.02047    0.00836
 62 H    -0.00483   -0.01615    0.00068
 63 H    -0.00808   -0.04459    0.01749
 64 H     0.01221   -0.03462    0.01126
 65 O     0.01830   -0.01191    0.01033
 66 O     0.03647    0.06950    0.05482
 67 O    -0.00143   -0.01496    0.00706
 68 O     0.01525   -0.03051    0.01743
 69 O    -0.00325    0.00093   -0.00375
 70 O    -0.01759   -0.01336    0.01845
 71 O    -0.00573    0.00338    0.00726
 72 O     0.01861    0.00489   -0.00455

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174444    1.507379   14.206598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448278    3.721696   14.196901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733632    1.503060   14.206003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018091    3.721151   14.198918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314953    4.485937   16.292774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987586    2.291550   16.413732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730795    4.476150   16.352470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452786    2.265063   16.349666    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731960    5.933120   14.218990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017716    8.177418   14.191304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299362    5.947118   14.202229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583790    8.179659   14.191720    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586900    6.717177   16.289668    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291317    8.948292   16.295140    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018149    6.715863   16.284003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280276    1.508833   14.222440    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581304    3.719755   14.190604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144470    4.485000   16.266210    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586021    2.251756   16.283067    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162671    5.950838   14.190397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445761    8.177068   14.185598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727554    8.924246   16.272026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439415    6.705525   16.281693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160876    8.936131   16.276196    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297108    1.236880   20.076945    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185320    2.110244   19.055425    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870968    2.079433   20.851781    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020497    4.106902   19.608266    ( 0.0000,  0.0000,  0.0000)
  52 H      4.037765    3.316525   17.542139    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779740    3.556205   20.063967    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990110    4.728079   19.052176    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526819    1.253591   20.755943    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329530    3.267323   19.997511    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429786    5.814144   20.834494    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684633    6.507005   20.950831    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812131    8.668498   20.060568    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997830    8.749023   19.024200    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600757    7.830944   20.436087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966512    8.460780   18.995444    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656015    5.518737   20.262059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526547    7.086177   20.536300    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505993    2.125593   19.991441    ( 0.0000,  0.0000,  0.0000)
  66 O      3.997309    4.029970   19.380784    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090865    8.660299   19.956881    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893452    2.141549   21.037288    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024540    6.673576   21.057550    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827596    8.679935   19.995011    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281538    4.432239   19.950654    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016159    6.265208   20.823104    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:14  -6.26   +inf  -266.162417    2             
iter:   2  17:01:17  -5.92  -3.96  -266.162375    2             
iter:   3  17:02:20  -6.87  -4.03  -266.162096    2             
iter:   4  17:03:24  -7.54  -5.05  -266.162090    2             

Converged after 4 iterations.

Dipole moment: (35.813508, 24.864119, -0.944979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.327433
Potential:     +459.983522
External:        +0.000000
XC:            -123.463592
Entropy (-ST):   -0.545725
Local:          +10.918275
--------------------------
Free energy:   -266.434953
Extrapolated:  -266.162090

Fermi level: -3.09762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37459    0.23525
  0   295     -3.27498    0.21373
  0   296     -3.23238    0.19843
  0   297     -3.12309    0.14083

  1   294     -3.48836    0.24508
  1   295     -3.37078    0.23472
  1   296     -3.32881    0.22746
  1   297     -3.21393    0.19047



Forces in eV/Ang:
  0 Cu   -0.00317    0.00616    0.04619
  1 Cu    0.00578   -0.00527    0.04796
  2 Cu   -0.00182   -0.00474    0.04096
  3 Cu   -0.00000   -0.00495    0.05204
  4 Cu   -0.00243    0.00413   -0.00197
  5 Cu   -0.00073    0.02574   -0.03402
  6 Cu    0.00021   -0.00788   -0.02056
  7 Cu    0.01034    0.02477   -0.01348
  8 Cu    0.00593    0.00341    0.00328
  9 Cu   -0.00021    0.00140    0.00090
 10 Cu   -0.00065   -0.00061   -0.00600
 11 Cu    0.00084    0.00301   -0.00719
 12 Cu    0.01005    0.00682   -0.00873
 13 Cu    0.00743   -0.00086   -0.00984
 14 Cu    0.00084    0.03037   -0.00779
 15 Cu    0.01598    0.01011    0.01390
 16 Cu   -0.00091    0.00458    0.04744
 17 Cu    0.00498    0.00593    0.04220
 18 Cu   -0.00114    0.00528    0.04711
 19 Cu    0.00733   -0.00250    0.04003
 20 Cu   -0.00374    0.00025   -0.01269
 21 Cu   -0.01153    0.03141   -0.01867
 22 Cu   -0.01107    0.02352   -0.00688
 23 Cu   -0.00013    0.00039    0.00355
 24 Cu    0.00076    0.00269   -0.00245
 25 Cu    0.00054    0.00171   -0.00014
 26 Cu    0.00198    0.00006   -0.00263
 27 Cu    0.00130    0.00564   -0.00359
 28 Cu    0.00150    0.00267   -0.00597
 29 Cu    0.00378    0.00687   -0.00308
 30 Cu    0.00647    0.00155    0.04368
 31 Cu   -0.00424   -0.00601    0.03105
 32 Cu   -0.01596    0.03932    0.07247
 33 Cu   -0.00536    0.01632   -0.02727
 34 Cu   -0.00188    0.00252    0.00183
 35 Cu   -0.00018    0.00070   -0.00261
 36 Cu   -0.00385    0.00600   -0.00933
 37 Cu    0.00874    0.00283   -0.00592
 38 Cu    0.00404    0.01079    0.03991
 39 Cu   -0.01056   -0.00005    0.04063
 40 Cu   -0.00694    0.01318   -0.03110
 41 Cu    0.00364   -0.02557    0.01262
 42 Cu    0.01837    0.02200   -0.02547
 43 Cu   -0.00005    0.00115   -0.00133
 44 Cu   -0.00118    0.00116   -0.00353
 45 Cu    0.00081   -0.00328   -0.00872
 46 Cu   -0.00239    0.00351   -0.00559
 47 Cu    0.00398    0.00391   -0.00359
 48 H     0.00806   -0.00499   -0.00251
 49 H    -0.01543   -0.00744    0.01042
 50 H     0.01670   -0.02238    0.01575
 51 H     0.03814    0.03357    0.05752
 52 H     0.00829   -0.29058   -0.37886
 53 H    -0.00060    0.00358    0.00886
 54 H    -0.00281    0.00098    0.00661
 55 H     0.01673   -0.01150    0.00939
 56 H     0.00935    0.07096    0.02608
 57 H     0.00236   -0.00105   -0.00024
 58 H    -0.00439   -0.00301   -0.00055
 59 H     0.00264   -0.00626    0.00436
 60 H    -0.00216   -0.00050   -0.00194
 61 H    -0.00657   -0.02038    0.00871
 62 H    -0.00446   -0.01576    0.00366
 63 H    -0.00644   -0.04052    0.02039
 64 H     0.00872   -0.02854    0.00976
 65 O     0.01744   -0.01052    0.00784
 66 O     0.03326    0.06977    0.05627
 67 O    -0.00207   -0.01588    0.00616
 68 O     0.01567   -0.02965    0.01893
 69 O    -0.00311    0.00017   -0.00316
 70 O    -0.01391   -0.01391    0.01385
 71 O    -0.00317    0.00233    0.00577
 72 O     0.01915    0.00088   -0.00443

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174440    1.507376   14.206590    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448273    3.721705   14.196908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733629    1.503059   14.205997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018086    3.721153   14.198896    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314948    4.485932   16.292784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987602    2.291540   16.413693    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730807    4.476142   16.352450    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452791    2.265056   16.349617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731947    5.933122   14.218988    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017711    8.177413   14.191306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299366    5.947114   14.202234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583794    8.179648   14.191715    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586904    6.717162   16.289658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291312    8.948283   16.295134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018143    6.715863   16.283999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280276    1.508828   14.222431    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581304    3.719763   14.190605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144469    4.485004   16.266186    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586026    2.251759   16.283066    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162672    5.950834   14.190401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445753    8.177056   14.185593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727553    8.924239   16.272014    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439404    6.705510   16.281686    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160875    8.936116   16.276187    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297117    1.236880   20.076946    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185293    2.110222   19.055419    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871049    2.079374   20.851789    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020612    4.106860   19.608276    ( 0.0000,  0.0000,  0.0000)
  52 H      4.037919    3.316447   17.542004    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779824    3.556180   20.063966    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990171    4.728056   19.052157    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526886    1.253589   20.755960    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329632    3.267348   19.997517    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429816    5.814042   20.834474    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684635    6.506902   20.950834    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812201    8.668459   20.060594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997850    8.749012   19.024116    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600772    7.830866   20.436101    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966502    8.460719   18.995431    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656024    5.518604   20.262022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526614    7.086015   20.536348    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506067    2.125521   19.991530    ( 0.0000,  0.0000,  0.0000)
  66 O      3.997489    4.029991   19.380782    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090870    8.660226   19.956939    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893472    2.141453   21.037273    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024561    6.673466   21.057546    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827503    8.679879   19.995171    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281694    4.432156   19.950597    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016171    6.265272   20.823109    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:24  -6.32   +inf  -266.162487    2             
iter:   2  17:08:28  -6.15  -4.06  -266.162338    2             
iter:   3  17:09:31  -7.00  -4.13  -266.162208    2             
iter:   4  17:10:34  -7.62  -4.98  -266.162198    2             

Converged after 4 iterations.

Dipole moment: (35.814820, 24.863913, -0.945280) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.349481
Potential:     +460.003260
External:        +0.000000
XC:            -123.461347
Entropy (-ST):   -0.545723
Local:          +10.918231
--------------------------
Free energy:   -266.435060
Extrapolated:  -266.162198

Fermi level: -3.09760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37457    0.23525
  0   295     -3.27497    0.21373
  0   296     -3.23237    0.19844
  0   297     -3.12307    0.14083

  1   294     -3.48834    0.24508
  1   295     -3.37076    0.23472
  1   296     -3.32880    0.22747
  1   297     -3.21393    0.19048



Forces in eV/Ang:
  0 Cu   -0.00304    0.00617    0.04698
  1 Cu    0.00590   -0.00485    0.04857
  2 Cu   -0.00193   -0.00471    0.04170
  3 Cu   -0.00000   -0.00450    0.05268
  4 Cu   -0.00249    0.00421   -0.00166
  5 Cu   -0.00072    0.02572   -0.03313
  6 Cu    0.00029   -0.00778   -0.02045
  7 Cu    0.01036    0.02470   -0.01281
  8 Cu    0.00625    0.00311    0.00353
  9 Cu   -0.00031    0.00123    0.00177
 10 Cu   -0.00123   -0.00074   -0.00589
 11 Cu    0.00030    0.00298   -0.00689
 12 Cu    0.01005    0.00713   -0.00852
 13 Cu    0.00656   -0.00047   -0.00944
 14 Cu    0.00002    0.03053   -0.00754
 15 Cu    0.01586    0.01049    0.01352
 16 Cu   -0.00091    0.00458    0.04803
 17 Cu    0.00486    0.00550    0.04287
 18 Cu   -0.00104    0.00531    0.04771
 19 Cu    0.00745   -0.00293    0.04077
 20 Cu   -0.00374    0.00014   -0.01209
 21 Cu   -0.01150    0.03148   -0.01862
 22 Cu   -0.01108    0.02351   -0.00672
 23 Cu   -0.00051    0.00058    0.00395
 24 Cu    0.00066    0.00269   -0.00275
 25 Cu    0.00070    0.00220   -0.00010
 26 Cu    0.00229    0.00014   -0.00239
 27 Cu    0.00213    0.00560   -0.00411
 28 Cu    0.00188    0.00226   -0.00648
 29 Cu    0.00320    0.00660   -0.00308
 30 Cu    0.00644    0.00154    0.04444
 31 Cu   -0.00435   -0.00555    0.03174
 32 Cu   -0.01599    0.03929    0.07316
 33 Cu   -0.00538    0.01645   -0.02682
 34 Cu   -0.00159    0.00199    0.00131
 35 Cu    0.00051    0.00061   -0.00254
 36 Cu   -0.00294    0.00622   -0.00947
 37 Cu    0.00977    0.00286   -0.00597
 38 Cu    0.00394    0.01080    0.04054
 39 Cu   -0.01055   -0.00048    0.04134
 40 Cu   -0.00698    0.01306   -0.03034
 41 Cu    0.00368   -0.02566    0.01328
 42 Cu    0.01833    0.02199   -0.02510
 43 Cu    0.00020    0.00144   -0.00072
 44 Cu   -0.00137    0.00131   -0.00313
 45 Cu   -0.00001   -0.00347   -0.00854
 46 Cu   -0.00258    0.00337   -0.00564
 47 Cu    0.00448    0.00367   -0.00415
 48 H     0.00978   -0.00800   -0.00207
 49 H    -0.01390   -0.00741    0.01515
 50 H     0.01434   -0.02240    0.01615
 51 H     0.04102    0.03363    0.05669
 52 H     0.00839   -0.29058   -0.37886
 53 H    -0.00012    0.00349    0.00870
 54 H    -0.00229    0.00065    0.00706
 55 H     0.01549   -0.01479    0.00838
 56 H     0.01010    0.07091    0.02602
 57 H     0.00170   -0.00040   -0.00003
 58 H    -0.00513   -0.00355   -0.00072
 59 H    -0.00303   -0.00651    0.00495
 60 H    -0.00425   -0.00137    0.00880
 61 H    -0.00657   -0.02054    0.00855
 62 H    -0.00408   -0.01548    0.00658
 63 H    -0.00416   -0.03604    0.02375
 64 H     0.00466   -0.02207    0.00746
 65 O     0.01350   -0.00782    0.00216
 66 O     0.03283    0.07102    0.05640
 67 O    -0.00263   -0.01735    0.00202
 68 O     0.01947   -0.02645    0.01960
 69 O    -0.00181   -0.00205   -0.00341
 70 O    -0.00808   -0.01281    0.00160
 71 O    -0.00322    0.00218    0.00529
 72 O     0.02123   -0.00905   -0.00542

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174437    1.507372   14.206580    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448267    3.721717   14.196919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733624    1.503056   14.205987    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018077    3.721157   14.198867    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314941    4.485926   16.292794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987619    2.291529   16.413641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730820    4.476131   16.352421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452799    2.265050   16.349548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731929    5.933126   14.218986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017706    8.177405   14.191306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299371    5.947109   14.202239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583800    8.179634   14.191708    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586912    6.717142   16.289641    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291306    8.948271   16.295122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018133    6.715860   16.283991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280278    1.508820   14.222416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581305    3.719772   14.190607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144470    4.485011   16.266152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586036    2.251763   16.283062    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162674    5.950831   14.190406    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445741    8.177041   14.185586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727549    8.924230   16.271996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439389    6.705489   16.281674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160875    8.936095   16.276172    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297139    1.236864   20.076951    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185267    2.110191   19.055439    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871145    2.079294   20.851803    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020780    4.106804   19.608286    ( 0.0000,  0.0000,  0.0000)
  52 H      4.038126    3.316343   17.541823    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779938    3.556146   20.063964    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990254    4.728024   19.052135    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526968    1.253567   20.755978    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329772    3.267379   19.997525    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429853    5.813909   20.834447    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684634    6.506762   20.950837    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812263    8.668406   20.060631    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997864    8.748992   19.024069    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600791    7.830760   20.436119    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966491    8.460640   18.995432    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656047    5.518452   20.261992    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526682    7.085835   20.536400    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506151    2.125436   19.991623    ( 0.0000,  0.0000,  0.0000)
  66 O      3.997726    4.030027   19.380786    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090873    8.660119   19.956998    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893515    2.141339   21.037257    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024584    6.673308   21.057542    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827403    8.679809   19.995325    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281905    4.432044   19.950518    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016196    6.265316   20.823113    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:19  -6.68   +inf  -266.162409    2             
iter:   2  17:15:22  -6.77  -4.37  -266.162395    2             
iter:   3  17:16:26  -7.58  -4.43  -266.162346    2             

Converged after 3 iterations.

Dipole moment: (35.815419, 24.863367, -0.945564) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.300130
Potential:     +459.957589
External:        +0.000000
XC:            -123.465914
Entropy (-ST):   -0.545704
Local:          +10.918961
--------------------------
Free energy:   -266.435198
Extrapolated:  -266.162346

Fermi level: -3.09783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37469    0.23524
  0   295     -3.27516    0.21372
  0   296     -3.23261    0.19844
  0   297     -3.12327    0.14081

  1   294     -3.48863    0.24508
  1   295     -3.37096    0.23471
  1   296     -3.32899    0.22746
  1   297     -3.21418    0.19049



Forces in eV/Ang:
  0 Cu   -0.00337    0.00603    0.04684
  1 Cu    0.00563   -0.00532    0.04873
  2 Cu   -0.00169   -0.00490    0.04165
  3 Cu   -0.00002   -0.00504    0.05278
  4 Cu   -0.00254    0.00409   -0.00151
  5 Cu   -0.00078    0.02556   -0.03372
  6 Cu    0.00020   -0.00792   -0.02003
  7 Cu    0.01021    0.02471   -0.01299
  8 Cu    0.00588    0.00329    0.00307
  9 Cu   -0.00006    0.00118   -0.00000
 10 Cu   -0.00043   -0.00086   -0.00650
 11 Cu    0.00115    0.00288   -0.00732
 12 Cu    0.01003    0.00675   -0.00937
 13 Cu    0.00744   -0.00093   -0.01002
 14 Cu    0.00125    0.03004   -0.00865
 15 Cu    0.01617    0.00970    0.01381
 16 Cu   -0.00088    0.00472    0.04805
 17 Cu    0.00517    0.00603    0.04290
 18 Cu   -0.00131    0.00540    0.04783
 19 Cu    0.00720   -0.00241    0.04064
 20 Cu   -0.00370    0.00029   -0.01225
 21 Cu   -0.01166    0.03150   -0.01828
 22 Cu   -0.01094    0.02364   -0.00648
 23 Cu    0.00019    0.00046    0.00315
 24 Cu    0.00084    0.00296   -0.00265
 25 Cu    0.00034    0.00176   -0.00031
 26 Cu    0.00184    0.00024   -0.00274
 27 Cu    0.00095    0.00613   -0.00376
 28 Cu    0.00163    0.00274   -0.00588
 29 Cu    0.00412    0.00719   -0.00336
 30 Cu    0.00654    0.00141    0.04435
 31 Cu   -0.00407   -0.00609    0.03175
 32 Cu   -0.01580    0.03920    0.07293
 33 Cu   -0.00526    0.01625   -0.02691
 34 Cu   -0.00197    0.00255    0.00187
 35 Cu   -0.00057    0.00043   -0.00290
 36 Cu   -0.00427    0.00592   -0.00967
 37 Cu    0.00844    0.00238   -0.00610
 38 Cu    0.00418    0.01093    0.04058
 39 Cu   -0.01062    0.00006    0.04128
 40 Cu   -0.00679    0.01318   -0.03076
 41 Cu    0.00343   -0.02555    0.01296
 42 Cu    0.01836    0.02213   -0.02518
 43 Cu   -0.00013    0.00139   -0.00197
 44 Cu   -0.00103    0.00147   -0.00385
 45 Cu    0.00104   -0.00339   -0.00831
 46 Cu   -0.00223    0.00410   -0.00578
 47 Cu    0.00373    0.00400   -0.00347
 48 H     0.01119   -0.01064   -0.00154
 49 H    -0.01225   -0.00766    0.02011
 50 H     0.01307   -0.02299    0.01665
 51 H     0.04210    0.03381    0.05636
 52 H     0.00857   -0.29066   -0.37933
 53 H     0.00013    0.00247    0.00874
 54 H    -0.00187    0.00039    0.00710
 55 H     0.01404   -0.01916    0.00738
 56 H     0.01127    0.06943    0.02708
 57 H     0.00122    0.00009    0.00034
 58 H    -0.00592   -0.00383   -0.00070
 59 H    -0.00799   -0.00680    0.00565
 60 H    -0.00610   -0.00225    0.01936
 61 H    -0.00655   -0.02051    0.00856
 62 H    -0.00383   -0.01529    0.00921
 63 H    -0.00196   -0.03143    0.02722
 64 H     0.00022   -0.01461    0.00516
 65 O     0.01013   -0.00461   -0.00279
 66 O     0.02849    0.07240    0.06182
 67 O    -0.00340   -0.01891   -0.00061
 68 O     0.02284   -0.02378    0.02097
 69 O    -0.00074   -0.00361   -0.00271
 70 O     0.00076   -0.01238   -0.00949
 71 O    -0.00126    0.00105    0.00421
 72 O     0.02294   -0.02011   -0.00594

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174432    1.507367   14.206566    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448260    3.721731   14.196926    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733619    1.503052   14.205973    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018069    3.721160   14.198829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314931    4.485918   16.292803    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987641    2.291517   16.413573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730839    4.476114   16.352381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452809    2.265040   16.349462    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731909    5.933130   14.218981    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017699    8.177397   14.191306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299376    5.947103   14.202243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583807    8.179617   14.191697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586919    6.717118   16.289619    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291298    8.948256   16.295106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018123    6.715859   16.283978    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280278    1.508811   14.222399    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581305    3.719782   14.190606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144469    4.485018   16.266106    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586046    2.251767   16.283055    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162676    5.950827   14.190408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445727    8.177023   14.185576    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727546    8.924218   16.271974    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439372    6.705465   16.281656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160872    8.936071   16.276154    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297177    1.236822   20.076961    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185249    2.110151   19.055502    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871250    2.079191   20.851824    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021002    4.106737   19.608294    ( 0.0000,  0.0000,  0.0000)
  52 H      4.038385    3.316215   17.541599    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780083    3.556100   20.063962    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990361    4.727982   19.052109    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527060    1.253509   20.755991    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329954    3.267411   19.997540    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429895    5.813748   20.834416    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684626    6.506584   20.950841    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812299    8.668337   20.060683    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997864    8.748961   19.024095    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600816    7.830628   20.436142    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966481    8.460544   18.995457    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656094    5.518299   20.261981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526733    7.085667   20.536447    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506230    2.125350   19.991702    ( 0.0000,  0.0000,  0.0000)
  66 O      3.998001    4.030083   19.380815    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090870    8.659973   19.957046    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893593    2.141217   21.037245    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024603    6.673097   21.057539    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827330    8.679727   19.995433    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282177    4.431899   19.950413    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016239    6.265296   20.823114    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:14  -5.99   +inf  -266.162738    3             
iter:   2  17:22:17  -6.31  -4.16  -266.162593    2             
iter:   3  17:23:21  -7.00  -4.24  -266.162520    2             
iter:   4  17:24:24  -7.18  -4.88  -266.162512    2             
iter:   5  17:25:27  -7.39  -5.00  -266.162512    2             
iter:   6  17:26:30  -8.51  -5.24  -266.162515    1             

Converged after 6 iterations.

Dipole moment: (35.816547, 24.862950, -0.945785) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.314408
Potential:     +459.971749
External:        +0.000000
XC:            -123.466939
Entropy (-ST):   -0.545705
Local:          +10.919935
--------------------------
Free energy:   -266.435367
Extrapolated:  -266.162515

Fermi level: -3.09803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37500    0.23525
  0   295     -3.27536    0.21372
  0   296     -3.23275    0.19842
  0   297     -3.12347    0.14082

  1   294     -3.48882    0.24508
  1   295     -3.37120    0.23472
  1   296     -3.32921    0.22746
  1   297     -3.21438    0.19049



Forces in eV/Ang:
  0 Cu   -0.00328    0.00610    0.04675
  1 Cu    0.00571   -0.00505    0.04841
  2 Cu   -0.00175   -0.00482    0.04149
  3 Cu   -0.00002   -0.00474    0.05252
  4 Cu   -0.00263    0.00405   -0.00149
  5 Cu   -0.00075    0.02564   -0.03324
  6 Cu    0.00030   -0.00795   -0.02004
  7 Cu    0.01025    0.02466   -0.01263
  8 Cu    0.00587    0.00308    0.00370
  9 Cu   -0.00011    0.00098    0.00108
 10 Cu   -0.00080   -0.00093   -0.00598
 11 Cu    0.00092    0.00293   -0.00661
 12 Cu    0.01028    0.00709   -0.00866
 13 Cu    0.00777   -0.00149   -0.00991
 14 Cu    0.00024    0.03101   -0.00747
 15 Cu    0.01544    0.00994    0.01422
 16 Cu   -0.00088    0.00468    0.04774
 17 Cu    0.00508    0.00571    0.04263
 18 Cu   -0.00123    0.00538    0.04749
 19 Cu    0.00728   -0.00273    0.04047
 20 Cu   -0.00373    0.00028   -0.01194
 21 Cu   -0.01158    0.03157   -0.01834
 22 Cu   -0.01102    0.02357   -0.00654
 23 Cu    0.00017    0.00055    0.00393
 24 Cu    0.00087    0.00285   -0.00235
 25 Cu    0.00033    0.00201    0.00021
 26 Cu    0.00188    0.00044   -0.00205
 27 Cu    0.00131    0.00594   -0.00354
 28 Cu    0.00197    0.00253   -0.00605
 29 Cu    0.00370    0.00675   -0.00288
 30 Cu    0.00651    0.00147    0.04420
 31 Cu   -0.00415   -0.00580    0.03153
 32 Cu   -0.01586    0.03923    0.07326
 33 Cu   -0.00528    0.01627   -0.02672
 34 Cu   -0.00161    0.00223    0.00206
 35 Cu   -0.00024    0.00023   -0.00232
 36 Cu   -0.00355    0.00580   -0.00865
 37 Cu    0.00913    0.00255   -0.00559
 38 Cu    0.00411    0.01090    0.04027
 39 Cu   -0.01061   -0.00026    0.04105
 40 Cu   -0.00688    0.01320   -0.03052
 41 Cu    0.00355   -0.02551    0.01323
 42 Cu    0.01835    0.02203   -0.02516
 43 Cu   -0.00014    0.00147   -0.00107
 44 Cu   -0.00113    0.00163   -0.00305
 45 Cu    0.00046   -0.00351   -0.00791
 46 Cu   -0.00219    0.00372   -0.00522
 47 Cu    0.00398    0.00400   -0.00355
 48 H     0.01220   -0.01279   -0.00162
 49 H    -0.01156   -0.00729    0.02189
 50 H     0.01179   -0.02238    0.01673
 51 H     0.04400    0.03425    0.05528
 52 H     0.00810   -0.29029   -0.37839
 53 H    -0.00006    0.00259    0.00842
 54 H    -0.00184    0.00016    0.00774
 55 H     0.01290   -0.02138    0.00629
 56 H     0.01139    0.06964    0.02653
 57 H     0.00114    0.00003    0.00033
 58 H    -0.00657   -0.00408   -0.00096
 59 H    -0.01229   -0.00664    0.00511
 60 H    -0.00664   -0.00245    0.02362
 61 H    -0.00691   -0.02051    0.00831
 62 H    -0.00377   -0.01508    0.00981
 63 H    -0.00043   -0.02854    0.02964
 64 H    -0.00284   -0.01007    0.00294
 65 O     0.00581    0.00035   -0.01006
 66 O     0.02547    0.07101    0.05830
 67 O    -0.00391   -0.01720   -0.00414
 68 O     0.02759   -0.01626    0.02160
 69 O     0.00224   -0.00330   -0.00360
 70 O     0.01285   -0.00998   -0.02478
 71 O    -0.00550    0.00412    0.00493
 72 O     0.02608   -0.03978   -0.00801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174425    1.507361   14.206550    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448251    3.721746   14.196934    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733614    1.503047   14.205955    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018060    3.721164   14.198785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314921    4.485909   16.292813    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987668    2.291500   16.413493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730861    4.476096   16.352335    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452820    2.265028   16.349361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731888    5.933135   14.218976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017691    8.177388   14.191306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299381    5.947097   14.202249    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583813    8.179598   14.191686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586927    6.717091   16.289592    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291290    8.948239   16.295086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018111    6.715857   16.283963    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280280    1.508801   14.222379    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581303    3.719793   14.190606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144468    4.485026   16.266053    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586059    2.251771   16.283048    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162678    5.950823   14.190410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445712    8.177004   14.185564    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727542    8.924204   16.271951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439352    6.705436   16.281636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160869    8.936043   16.276131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297235    1.236748   20.076975    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185240    2.110104   19.055612    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871359    2.079070   20.851851    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021285    4.106659   19.608298    ( 0.0000,  0.0000,  0.0000)
  52 H      4.038692    3.316063   17.541332    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780254    3.556042   20.063958    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990491    4.727929   19.052083    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527156    1.253409   20.755997    ( 0.0000,  0.0000,  0.0000)
  56 H      4.330176    3.267445   19.997560    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429940    5.813561   20.834380    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684611    6.506371   20.950844    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812295    8.668255   20.060746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997849    8.748917   19.024207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600844    7.830470   20.436169    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966471    8.460433   18.995506    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656169    5.518154   20.261997    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526757    7.085525   20.536481    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506288    2.125284   19.991739    ( 0.0000,  0.0000,  0.0000)
  66 O      3.998303    4.030152   19.380853    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090860    8.659797   19.957071    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893723    2.141117   21.037241    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024609    6.672838   21.057536    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827330    8.679642   19.995435    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282490    4.431735   19.950287    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016312    6.265140   20.823103    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:11  -6.40   +inf  -266.162812    2             
iter:   2  17:29:14  -6.61  -4.29  -266.162799    2             
iter:   3  17:30:18  -7.44  -4.39  -266.162736    2             

Converged after 3 iterations.

Dipole moment: (35.816684, 24.862270, -0.945866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.286868
Potential:     +459.949349
External:        +0.000000
XC:            -123.473847
Entropy (-ST):   -0.545710
Local:          +10.921485
--------------------------
Free energy:   -266.435591
Extrapolated:  -266.162736

Fermi level: -3.09791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37486    0.23525
  0   295     -3.27524    0.21371
  0   296     -3.23266    0.19843
  0   297     -3.12337    0.14082

  1   294     -3.48872    0.24508
  1   295     -3.37105    0.23471
  1   296     -3.32909    0.22746
  1   297     -3.21425    0.19049



Forces in eV/Ang:
  0 Cu   -0.00254    0.00628    0.04823
  1 Cu    0.00628   -0.00448    0.04979
  2 Cu   -0.00231   -0.00454    0.04301
  3 Cu    0.00006   -0.00402    0.05402
  4 Cu   -0.00250    0.00488   -0.00255
  5 Cu   -0.00069    0.02584   -0.03364
  6 Cu    0.00043   -0.00717   -0.02191
  7 Cu    0.01050    0.02474   -0.01396
  8 Cu    0.00693    0.00332    0.00298
  9 Cu   -0.00040    0.00108   -0.00015
 10 Cu   -0.00163   -0.00088   -0.00634
 11 Cu   -0.00004    0.00294   -0.00817
 12 Cu    0.00993    0.00669   -0.00898
 13 Cu    0.00546   -0.00071   -0.00911
 14 Cu   -0.00005    0.02947   -0.00765
 15 Cu    0.01657    0.00974    0.01397
 16 Cu   -0.00093    0.00439    0.04969
 17 Cu    0.00443    0.00503    0.04466
 18 Cu   -0.00066    0.00518    0.04940
 19 Cu    0.00779   -0.00333    0.04241
 20 Cu   -0.00384   -0.00049   -0.01291
 21 Cu   -0.01140    0.03149   -0.01964
 22 Cu   -0.01110    0.02337   -0.00729
 23 Cu   -0.00071    0.00062    0.00234
 24 Cu    0.00023    0.00270   -0.00365
 25 Cu    0.00065    0.00237   -0.00217
 26 Cu    0.00251   -0.00004   -0.00344
 27 Cu    0.00229    0.00664   -0.00424
 28 Cu    0.00180    0.00238   -0.00621
 29 Cu    0.00296    0.00754   -0.00335
 30 Cu    0.00632    0.00164    0.04569
 31 Cu   -0.00479   -0.00512    0.03301
 32 Cu   -0.01618    0.03938    0.07218
 33 Cu   -0.00554    0.01724   -0.02742
 34 Cu   -0.00173    0.00205    0.00063
 35 Cu    0.00101    0.00061   -0.00443
 36 Cu   -0.00253    0.00590   -0.00970
 37 Cu    0.01015    0.00195   -0.00622
 38 Cu    0.00360    0.01068    0.04227
 39 Cu   -0.01046   -0.00090    0.04306
 40 Cu   -0.00710    0.01224   -0.03060
 41 Cu    0.00386   -0.02629    0.01286
 42 Cu    0.01823    0.02185   -0.02538
 43 Cu    0.00050    0.00150   -0.00280
 44 Cu   -0.00102    0.00144   -0.00359
 45 Cu   -0.00031   -0.00309   -0.00819
 46 Cu   -0.00228    0.00455   -0.00615
 47 Cu    0.00505    0.00403   -0.00406
 48 H     0.01205   -0.01293   -0.00171
 49 H    -0.01239   -0.00753    0.02078
 50 H     0.01301   -0.02315    0.01691
 51 H     0.04469    0.03465    0.05511
 52 H     0.00852   -0.29070   -0.37933
 53 H     0.00108    0.00178    0.00808
 54 H    -0.00078   -0.00028    0.00726
 55 H     0.01386   -0.02155    0.00653
 56 H     0.01258    0.06995    0.02671
 57 H     0.00113   -0.00117    0.00042
 58 H    -0.00654   -0.00544   -0.00087
 59 H    -0.01202   -0.00727    0.00470
 60 H    -0.00577   -0.00253    0.01999
 61 H    -0.00670   -0.02106    0.00796
 62 H    -0.00390   -0.01621    0.00888
 63 H    -0.00046   -0.03046    0.02895
 64 H    -0.00255   -0.01100    0.00307
 65 O     0.00322    0.00159   -0.01256
 66 O     0.02408    0.07421    0.06207
 67 O    -0.00219   -0.02022   -0.00477
 68 O     0.02955   -0.01802    0.02454
 69 O     0.00188   -0.00634   -0.00180
 70 O     0.01657   -0.01232   -0.02782
 71 O    -0.00004    0.00022    0.00276
 72 O     0.02768   -0.04195   -0.00669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174421    1.507355   14.206529    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448241    3.721763   14.196938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733604    1.503040   14.205934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018046    3.721169   14.198729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314908    4.485897   16.292823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987690    2.291484   16.413403    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730883    4.476071   16.352282    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452835    2.265013   16.349244    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731860    5.933141   14.218964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017681    8.177377   14.191300    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299387    5.947091   14.202247    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583823    8.179575   14.191668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586939    6.717064   16.289557    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291282    8.948219   16.295061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018095    6.715856   16.283944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280282    1.508787   14.222352    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581305    3.719805   14.190598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144471    4.485033   16.265989    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586078    2.251772   16.283037    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162682    5.950818   14.190405    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445695    8.176982   14.185550    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727534    8.924188   16.271924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439330    6.705407   16.281610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160869    8.936011   16.276103    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297312    1.236642   20.076993    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185236    2.110049   19.055762    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871478    2.078927   20.851884    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021630    4.106574   19.608296    ( 0.0000,  0.0000,  0.0000)
  52 H      4.039050    3.315888   17.541024    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780457    3.555970   20.063951    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990647    4.727864   19.052054    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527260    1.253269   20.755995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.330443    3.267482   19.997584    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429989    5.813343   20.834341    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684587    6.506115   20.950846    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812253    8.668157   20.060817    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997823    8.748861   19.024384    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600876    7.830286   20.436197    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966460    8.460301   18.995576    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656270    5.518010   20.262036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526757    7.085404   20.536503    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506316    2.125239   19.991725    ( 0.0000,  0.0000,  0.0000)
  66 O      3.998626    4.030245   19.380916    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090851    8.659578   19.957072    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893911    2.141029   21.037256    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024603    6.672518   21.057538    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827414    8.679546   19.995326    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282866    4.431535   19.950131    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016420    6.264843   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  17:35:22  -5.51   +inf  -266.163493    2             
iter:   2  17:36:25  -6.36  -4.18  -266.163186    2             
iter:   3  17:37:28  -6.88  -4.31  -266.163087    2             
iter:   4  17:38:31  -6.35  -4.60  -266.163003    2             
iter:   5  17:39:34  -7.69  -4.95  -266.162992    2             

Converged after 5 iterations.

Dipole moment: (35.815375, 24.861163, -0.945740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.256787
Potential:     +459.925834
External:        +0.000000
XC:            -123.480810
Entropy (-ST):   -0.545700
Local:          +10.921621
--------------------------
Free energy:   -266.435842
Extrapolated:  -266.162992

Fermi level: -3.09813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37515    0.23526
  0   295     -3.27542    0.21370
  0   296     -3.23280    0.19840
  0   297     -3.12356    0.14081

  1   294     -3.48897    0.24508
  1   295     -3.37132    0.23472
  1   296     -3.32931    0.22746
  1   297     -3.21447    0.19049



Forces in eV/Ang:
  0 Cu   -0.00319    0.00613    0.04657
  1 Cu    0.00580   -0.00524    0.04829
  2 Cu   -0.00180   -0.00478    0.04125
  3 Cu   -0.00000   -0.00493    0.05237
  4 Cu   -0.00266    0.00404   -0.00228
  5 Cu   -0.00071    0.02560   -0.03410
  6 Cu    0.00042   -0.00798   -0.02081
  7 Cu    0.01035    0.02451   -0.01350
  8 Cu    0.00578    0.00321    0.00339
  9 Cu   -0.00012    0.00071    0.00027
 10 Cu   -0.00071   -0.00111   -0.00658
 11 Cu    0.00124    0.00302   -0.00700
 12 Cu    0.01058    0.00721   -0.00888
 13 Cu    0.00791   -0.00184   -0.00997
 14 Cu   -0.00005    0.03113   -0.00677
 15 Cu    0.01509    0.00983    0.01498
 16 Cu   -0.00088    0.00461    0.04778
 17 Cu    0.00500    0.00589    0.04263
 18 Cu   -0.00116    0.00533    0.04748
 19 Cu    0.00734   -0.00253    0.04047
 20 Cu   -0.00387    0.00029   -0.01259
 21 Cu   -0.01147    0.03179   -0.01897
 22 Cu   -0.01114    0.02361   -0.00706
 23 Cu    0.00074    0.00052    0.00349
 24 Cu    0.00104    0.00283   -0.00294
 25 Cu    0.00002    0.00208   -0.00037
 26 Cu    0.00150    0.00062   -0.00254
 27 Cu    0.00090    0.00618   -0.00345
 28 Cu    0.00222    0.00260   -0.00638
 29 Cu    0.00385    0.00670   -0.00306
 30 Cu    0.00646    0.00153    0.04409
 31 Cu   -0.00425   -0.00598    0.03142
 32 Cu   -0.01602    0.03918    0.07245
 33 Cu   -0.00540    0.01632   -0.02732
 34 Cu   -0.00149    0.00228    0.00177
 35 Cu   -0.00048   -0.00005   -0.00283
 36 Cu   -0.00354    0.00534   -0.00796
 37 Cu    0.00943    0.00227   -0.00582
 38 Cu    0.00404    0.01083    0.04025
 39 Cu   -0.01058   -0.00005    0.04095
 40 Cu   -0.00698    0.01316   -0.03133
 41 Cu    0.00377   -0.02547    0.01254
 42 Cu    0.01835    0.02204   -0.02582
 43 Cu   -0.00037    0.00149   -0.00194
 44 Cu   -0.00082    0.00193   -0.00349
 45 Cu    0.00041   -0.00350   -0.00826
 46 Cu   -0.00178    0.00381   -0.00518
 47 Cu    0.00392    0.00449   -0.00367
 48 H     0.01051   -0.01047   -0.00223
 49 H    -0.01425   -0.00738    0.01470
 50 H     0.01549   -0.02277    0.01631
 51 H     0.04289    0.03518    0.05489
 52 H     0.00797   -0.29007   -0.37815
 53 H     0.00087    0.00198    0.00760
 54 H    -0.00107   -0.00042    0.00717
 55 H     0.01479   -0.01850    0.00711
 56 H     0.01258    0.07021    0.02610
 57 H     0.00198   -0.00308   -0.00007
 58 H    -0.00606   -0.00575   -0.00105
 59 H    -0.00760   -0.00702    0.00371
 60 H    -0.00339   -0.00151    0.00713
 61 H    -0.00728   -0.02160    0.00809
 62 H    -0.00450   -0.01689    0.00517
 63 H    -0.00239   -0.03475    0.02583
 64 H     0.00118   -0.01723    0.00485
 65 O     0.00741    0.00041   -0.00746
 66 O     0.02410    0.06966    0.05882
 67 O    -0.00163   -0.01583   -0.00111
 68 O     0.02509   -0.01730    0.02289
 69 O     0.00265   -0.00236   -0.00261
 70 O     0.01261   -0.01137   -0.01584
 71 O    -0.00548    0.00366    0.00522
 72 O     0.02639   -0.03636   -0.00602

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174414    1.507346   14.206503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448229    3.721782   14.196940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733593    1.503030   14.205904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018032    3.721175   14.198659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314893    4.485884   16.292835    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987723    2.291459   16.413289    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730910    4.476043   16.352221    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452848    2.264993   16.349101    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731831    5.933148   14.218949    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017669    8.177364   14.191292    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299392    5.947084   14.202244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583832    8.179549   14.191646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586950    6.717030   16.289515    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291273    8.948193   16.295027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018075    6.715855   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     6.280285    1.508771   14.222318    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581304    3.719818   14.190587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144474    4.485040   16.265915    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586102    2.251773   16.283023    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162684    5.950813   14.190396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445675    8.176957   14.185530    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727524    8.924169   16.271890    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439305    6.705369   16.281578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160867    8.935974   16.276067    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297410    1.236500   20.077014    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185229    2.109979   19.055944    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871635    2.078743   20.851925    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022079    4.106472   19.608288    ( 0.0000,  0.0000,  0.0000)
  52 H      4.039506    3.315664   17.540629    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780718    3.555875   20.063937    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990851    4.727776   19.052017    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527392    1.253080   20.755988    ( 0.0000,  0.0000,  0.0000)
  56 H      4.330793    3.267528   19.997614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430054    5.813052   20.834288    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684554    6.505781   20.950848    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812187    8.668030   20.060903    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997796    8.748790   19.024590    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600914    7.830047   20.436231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966445    8.460128   18.995655    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656402    5.517824   20.262089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526750    7.085257   20.536524    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506335    2.125209   19.991678    ( 0.0000,  0.0000,  0.0000)
  66 O      3.999011    4.030354   19.380996    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090844    8.659308   19.957064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894164    2.140948   21.037287    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024578    6.672112   21.057543    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827584    8.679428   19.995140    ( 0.0000,  0.0000,  0.0000)
  71 O      1.283332    4.431288   19.949934    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016575    6.264378   20.823069    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:33  -6.37   +inf  -266.163468    2             
iter:   2  17:43:36  -6.46  -4.18  -266.163381    2             
iter:   3  17:44:39  -7.37  -4.25  -266.163321    2             
iter:   4  17:45:43  -7.75  -4.85  -266.163310    2             

Converged after 4 iterations.

Dipole moment: (35.812869, 24.859473, -0.945646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.274638
Potential:     +459.946647
External:        +0.000000
XC:            -123.484057
Entropy (-ST):   -0.545693
Local:          +10.921585
--------------------------
Free energy:   -266.436156
Extrapolated:  -266.163310

Fermi level: -3.09805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37514    0.23527
  0   295     -3.27532    0.21370
  0   296     -3.23267    0.19838
  0   297     -3.12347    0.14081

  1   294     -3.48892    0.24508
  1   295     -3.37126    0.23472
  1   296     -3.32923    0.22746
  1   297     -3.21441    0.19050



Forces in eV/Ang:
  0 Cu   -0.00310    0.00618    0.04647
  1 Cu    0.00589   -0.00531    0.04816
  2 Cu   -0.00190   -0.00476    0.04119
  3 Cu    0.00003   -0.00505    0.05225
  4 Cu   -0.00261    0.00400   -0.00199
  5 Cu   -0.00078    0.02545   -0.03387
  6 Cu    0.00035   -0.00805   -0.02078
  7 Cu    0.01037    0.02454   -0.01349
  8 Cu    0.00606    0.00326    0.00378
  9 Cu    0.00011    0.00077    0.00089
 10 Cu   -0.00077   -0.00082   -0.00588
 11 Cu    0.00090    0.00292   -0.00558
 12 Cu    0.00979    0.00685   -0.00828
 13 Cu    0.00725   -0.00050   -0.00937
 14 Cu    0.00083    0.03049   -0.00680
 15 Cu    0.01605    0.01011    0.01470
 16 Cu   -0.00091    0.00457    0.04765
 17 Cu    0.00490    0.00601    0.04252
 18 Cu   -0.00104    0.00529    0.04740
 19 Cu    0.00743   -0.00243    0.04028
 20 Cu   -0.00375    0.00037   -0.01247
 21 Cu   -0.01150    0.03178   -0.01879
 22 Cu   -0.01109    0.02371   -0.00668
 23 Cu    0.00046    0.00027    0.00408
 24 Cu    0.00091    0.00288   -0.00257
 25 Cu    0.00022    0.00202    0.00020
 26 Cu    0.00174    0.00042   -0.00216
 27 Cu    0.00102    0.00599   -0.00311
 28 Cu    0.00218    0.00239   -0.00600
 29 Cu    0.00386    0.00631   -0.00245
 30 Cu    0.00647    0.00158    0.04391
 31 Cu   -0.00437   -0.00606    0.03131
 32 Cu   -0.01599    0.03903    0.07243
 33 Cu   -0.00540    0.01627   -0.02699
 34 Cu   -0.00160    0.00238    0.00215
 35 Cu   -0.00026    0.00011   -0.00219
 36 Cu   -0.00358    0.00578   -0.00799
 37 Cu    0.00905    0.00264   -0.00572
 38 Cu    0.00395    0.01081    0.04012
 39 Cu   -0.01058    0.00007    0.04090
 40 Cu   -0.00699    0.01316   -0.03089
 41 Cu    0.00363   -0.02545    0.01278
 42 Cu    0.01830    0.02216   -0.02519
 43 Cu   -0.00025    0.00152   -0.00138
 44 Cu   -0.00086    0.00181   -0.00297
 45 Cu    0.00046   -0.00351   -0.00789
 46 Cu   -0.00179    0.00384   -0.00509
 47 Cu    0.00404    0.00404   -0.00373
 48 H     0.00785   -0.00646   -0.00314
 49 H    -0.01736   -0.00750    0.00686
 50 H     0.01945   -0.02320    0.01581
 51 H     0.04027    0.03598    0.05529
 52 H     0.00834   -0.29001   -0.37856
 53 H     0.00186    0.00147    0.00683
 54 H    -0.00031   -0.00081    0.00604
 55 H     0.01779   -0.01368    0.00856
 56 H     0.01341    0.07129    0.02574
 57 H     0.00264   -0.00570   -0.00047
 58 H    -0.00477   -0.00742   -0.00103
 59 H     0.00076   -0.00754    0.00206
 60 H     0.00006   -0.00064   -0.01013
 61 H    -0.00717   -0.02247    0.00766
 62 H    -0.00506   -0.01865    0.00125
 63 H    -0.00526   -0.04354    0.02021
 64 H     0.00754   -0.02809    0.00800
 65 O     0.00914   -0.00161   -0.00315
 66 O     0.02518    0.07092    0.06039
 67 O     0.00126   -0.01681    0.00160
 68 O     0.02237   -0.02228    0.02457
 69 O     0.00111   -0.00296   -0.00113
 70 O     0.00787   -0.01481   -0.00382
 71 O    -0.00171    0.00068    0.00385
 72 O     0.02593   -0.02534   -0.00350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174404    1.507336   14.206472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448215    3.721803   14.196943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733580    1.503018   14.205868    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018016    3.721182   14.198581    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314872    4.485866   16.292853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987765    2.291433   16.413150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730947    4.476009   16.352151    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452867    2.264970   16.348925    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731797    5.933154   14.218935    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017656    8.177348   14.191282    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299397    5.947075   14.202243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583840    8.179518   14.191620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586960    6.716988   16.289465    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291263    8.948161   16.294984    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018053    6.715848   16.283891    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280290    1.508752   14.222279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581302    3.719832   14.190577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144476    4.485047   16.265829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586131    2.251775   16.283007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162685    5.950808   14.190386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445652    8.176928   14.185508    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727512    8.924143   16.271850    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439276    6.705321   16.281540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160863    8.935928   16.276022    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297518    1.236340   20.077034    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185197    2.109890   19.056112    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871866    2.078507   20.851972    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022642    4.106356   19.608274    ( 0.0000,  0.0000,  0.0000)
  52 H      4.040087    3.315382   17.540128    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781058    3.555747   20.063909    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991121    4.727658   19.051963    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527577    1.252865   20.755982    ( 0.0000,  0.0000,  0.0000)
  56 H      4.331252    3.267593   19.997650    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430142    5.812653   20.834216    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684520    6.505336   20.950848    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812148    8.667865   20.060993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997788    8.748706   19.024714    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600959    7.829733   20.436271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966420    8.459890   18.995723    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656554    5.517526   20.262120    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526776    7.085006   20.536565    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506355    2.125183   19.991619    ( 0.0000,  0.0000,  0.0000)
  66 O      3.999482    4.030490   19.381107    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090860    8.658967   19.957065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894479    2.140842   21.037349    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024542    6.671595   21.057563    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827828    8.679261   19.994940    ( 0.0000,  0.0000,  0.0000)
  71 O      1.283934    4.430964   19.949679    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016783    6.263782   20.823061    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:32  -6.21   +inf  -266.163811    3             
iter:   2  17:51:35  -6.86  -4.34  -266.163741    2             
iter:   3  17:52:38  -7.46  -4.50  -266.163704    2             

Converged after 3 iterations.

Dipole moment: (35.810253, 24.857809, -0.944774) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.187636
Potential:     +459.873060
External:        +0.000000
XC:            -123.495731
Entropy (-ST):   -0.545668
Local:          +10.919438
--------------------------
Free energy:   -266.436538
Extrapolated:  -266.163704

Fermi level: -3.09737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37420    0.23524
  0   295     -3.27461    0.21369
  0   296     -3.23207    0.19841
  0   297     -3.12277    0.14079

  1   294     -3.48830    0.24509
  1   295     -3.37049    0.23471
  1   296     -3.32849    0.22745
  1   297     -3.21373    0.19050



Forces in eV/Ang:
  0 Cu   -0.00322    0.00601    0.04730
  1 Cu    0.00575   -0.00397    0.04876
  2 Cu   -0.00180   -0.00488    0.04204
  3 Cu   -0.00002   -0.00362    0.05298
  4 Cu   -0.00298    0.00478   -0.00268
  5 Cu   -0.00078    0.02592   -0.03353
  6 Cu    0.00052   -0.00726   -0.02142
  7 Cu    0.01013    0.02488   -0.01324
  8 Cu    0.00649    0.00321    0.00272
  9 Cu   -0.00004    0.00026   -0.00176
 10 Cu   -0.00110   -0.00127   -0.00762
 11 Cu    0.00100    0.00271   -0.00833
 12 Cu    0.01031    0.00664   -0.01113
 13 Cu    0.00639   -0.00120   -0.01116
 14 Cu    0.00014    0.02960   -0.00818
 15 Cu    0.01584    0.00922    0.01349
 16 Cu   -0.00082    0.00471    0.04815
 17 Cu    0.00503    0.00457    0.04324
 18 Cu   -0.00122    0.00542    0.04794
 19 Cu    0.00733   -0.00380    0.04087
 20 Cu   -0.00388   -0.00048   -0.01237
 21 Cu   -0.01171    0.03150   -0.01977
 22 Cu   -0.01090    0.02325   -0.00755
 23 Cu    0.00050    0.00040    0.00218
 24 Cu    0.00067    0.00340   -0.00402
 25 Cu   -0.00010    0.00221   -0.00208
 26 Cu    0.00194    0.00095   -0.00357
 27 Cu    0.00131    0.00721   -0.00570
 28 Cu    0.00254    0.00294   -0.00896
 29 Cu    0.00354    0.00737   -0.00568
 30 Cu    0.00649    0.00136    0.04474
 31 Cu   -0.00419   -0.00466    0.03188
 32 Cu   -0.01576    0.03954    0.07288
 33 Cu   -0.00522    0.01708   -0.02749
 34 Cu   -0.00160    0.00234    0.00095
 35 Cu   -0.00020   -0.00047   -0.00455
 36 Cu   -0.00329    0.00504   -0.01004
 37 Cu    0.00989    0.00126   -0.00865
 38 Cu    0.00405    0.01097    0.04069
 39 Cu   -0.01059   -0.00133    0.04160
 40 Cu   -0.00674    0.01231   -0.03099
 41 Cu    0.00349   -0.02622    0.01298
 42 Cu    0.01830    0.02167   -0.02622
 43 Cu    0.00011    0.00175   -0.00376
 44 Cu   -0.00072    0.00252   -0.00422
 45 Cu   -0.00018   -0.00326   -0.01121
 46 Cu   -0.00158    0.00488   -0.00778
 47 Cu    0.00442    0.00497   -0.00626
 48 H     0.00495   -0.00152   -0.00384
 49 H    -0.02030   -0.00783   -0.00125
 50 H     0.02287   -0.02381    0.01557
 51 H     0.03618    0.03667    0.05606
 52 H     0.00849   -0.29016   -0.37908
 53 H     0.00332    0.00090    0.00591
 54 H     0.00079   -0.00150    0.00487
 55 H     0.02094   -0.00790    0.01059
 56 H     0.01422    0.07227    0.02547
 57 H     0.00323   -0.00832   -0.00076
 58 H    -0.00313   -0.00923   -0.00083
 59 H     0.01045   -0.00819    0.00115
 60 H     0.00310    0.00015   -0.02664
 61 H    -0.00713   -0.02380    0.00775
 62 H    -0.00557   -0.02044   -0.00245
 63 H    -0.00812   -0.05225    0.01467
 64 H     0.01535   -0.04086    0.01240
 65 O     0.01533   -0.00716    0.00667
 66 O     0.02788    0.07117    0.06463
 67 O     0.00452   -0.01654    0.00693
 68 O     0.01481   -0.03025    0.02490
 69 O    -0.00088   -0.00190    0.00013
 70 O    -0.00578   -0.01821    0.01920
 71 O     0.00082   -0.00201    0.00408
 72 O     0.02393   -0.00193    0.00084

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174395    1.507324   14.206429    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448200    3.721823   14.196928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733563    1.502999   14.205813    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017997    3.721189   14.198473    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314846    4.485842   16.292857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987808    2.291401   16.412969    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730990    4.475961   16.352059    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452887    2.264934   16.348700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731760    5.933161   14.218906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017638    8.177332   14.191260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299399    5.947064   14.202229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583850    8.179484   14.191579    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586972    6.716945   16.289387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291256    8.948124   16.294909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018025    6.715844   16.283837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280296    1.508728   14.222224    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581296    3.719842   14.190550    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144480    4.485050   16.265711    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586172    2.251768   16.282966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162687    5.950803   14.190356    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445626    8.176900   14.185474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727493    8.924113   16.271778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439244    6.705270   16.281475    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160860    8.935878   16.275946    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297613    1.236196   20.077047    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185115    2.109775   19.056200    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872210    2.078205   20.852022    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023310    4.106228   19.608259    ( 0.0000,  0.0000,  0.0000)
  52 H      4.040821    3.315035   17.539503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781499    3.555577   20.063859    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991476    4.727497   19.051879    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527848    1.252663   20.755993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.331846    3.267685   19.997688    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430263    5.812108   20.834118    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684495    6.504748   20.950849    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812214    8.667649   20.061082    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997826    8.748612   19.024616    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601013    7.829322   20.436317    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966379    8.459564   18.995746    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656707    5.517030   20.262082    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526902    7.084534   20.536662    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506426    2.125117   19.991624    ( 0.0000,  0.0000,  0.0000)
  66 O      4.000072    4.030655   19.381284    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090928    8.658546   19.957117    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894808    2.140644   21.037449    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024508    6.670955   21.057609    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828051    8.679008   19.994902    ( 0.0000,  0.0000,  0.0000)
  71 O      1.284715    4.430527   19.949355    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017038    6.263215   20.823102    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:53  -5.37   +inf  -266.166467    3             
iter:   2  18:00:56  -5.14  -3.56  -266.165612    3             
iter:   3  18:01:59  -6.03  -3.64  -266.164179    2             
iter:   4  18:03:03  -7.07  -4.67  -266.164189    2             
iter:   5  18:04:06  -7.62  -4.86  -266.164195    2             

Converged after 5 iterations.

Dipole moment: (35.807389, 24.855189, -0.945750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.277275
Potential:     +459.956670
External:        +0.000000
XC:            -123.486357
Entropy (-ST):   -0.545664
Local:          +10.915599
--------------------------
Free energy:   -266.437027
Extrapolated:  -266.164195

Fermi level: -3.09823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37528    0.23527
  0   295     -3.27544    0.21368
  0   296     -3.23280    0.19836
  0   297     -3.12360    0.14078

  1   294     -3.48922    0.24509
  1   295     -3.37143    0.23472
  1   296     -3.32938    0.22746
  1   297     -3.21460    0.19050



Forces in eV/Ang:
  0 Cu   -0.00323    0.00606    0.04649
  1 Cu    0.00580   -0.00432    0.04795
  2 Cu   -0.00182   -0.00488    0.04122
  3 Cu    0.00000   -0.00396    0.05224
  4 Cu   -0.00310    0.00465   -0.00272
  5 Cu   -0.00081    0.02574   -0.03389
  6 Cu    0.00052   -0.00742   -0.02158
  7 Cu    0.01010    0.02481   -0.01361
  8 Cu    0.00634    0.00319    0.00327
  9 Cu    0.00027    0.00041   -0.00072
 10 Cu   -0.00090   -0.00103   -0.00669
 11 Cu    0.00098    0.00283   -0.00659
 12 Cu    0.01037    0.00696   -0.00914
 13 Cu    0.00785   -0.00254   -0.01002
 14 Cu   -0.00008    0.03116   -0.00643
 15 Cu    0.01553    0.00901    0.01584
 16 Cu   -0.00085    0.00466    0.04733
 17 Cu    0.00505    0.00494    0.04246
 18 Cu   -0.00118    0.00539    0.04720
 19 Cu    0.00734   -0.00351    0.04012
 20 Cu   -0.00376   -0.00036   -0.01266
 21 Cu   -0.01176    0.03165   -0.01976
 22 Cu   -0.01082    0.02343   -0.00749
 23 Cu    0.00070    0.00015    0.00328
 24 Cu    0.00065    0.00314   -0.00313
 25 Cu   -0.00012    0.00194   -0.00086
 26 Cu    0.00191    0.00076   -0.00265
 27 Cu    0.00099    0.00691   -0.00282
 28 Cu    0.00233    0.00270   -0.00587
 29 Cu    0.00359    0.00694   -0.00253
 30 Cu    0.00652    0.00145    0.04384
 31 Cu   -0.00427   -0.00507    0.03112
 32 Cu   -0.01571    0.03935    0.07236
 33 Cu   -0.00513    0.01702   -0.02750
 34 Cu   -0.00163    0.00259    0.00195
 35 Cu   -0.00040   -0.00031   -0.00336
 36 Cu   -0.00329    0.00523   -0.00763
 37 Cu    0.00940    0.00162   -0.00640
 38 Cu    0.00404    0.01097    0.03993
 39 Cu   -0.01063   -0.00100    0.04090
 40 Cu   -0.00672    0.01243   -0.03126
 41 Cu    0.00332   -0.02608    0.01272
 42 Cu    0.01824    0.02181   -0.02605
 43 Cu   -0.00006    0.00164   -0.00280
 44 Cu   -0.00064    0.00226   -0.00338
 45 Cu   -0.00000   -0.00344   -0.00814
 46 Cu   -0.00124    0.00475   -0.00479
 47 Cu    0.00450    0.00453   -0.00313
 48 H     0.00313    0.00178   -0.00344
 49 H    -0.02047   -0.00832   -0.00312
 50 H     0.02176   -0.02391    0.01590
 51 H     0.03111    0.03717    0.05708
 52 H     0.00789   -0.28964   -0.37766
 53 H     0.00328    0.00022    0.00551
 54 H     0.00072   -0.00180    0.00452
 55 H     0.02115   -0.00537    0.01179
 56 H     0.01398    0.07224    0.02522
 57 H     0.00325   -0.00851   -0.00065
 58 H    -0.00212   -0.00914   -0.00073
 59 H     0.01730   -0.00835    0.00188
 60 H     0.00219   -0.00007   -0.02591
 61 H    -0.00703   -0.02393    0.00825
 62 H    -0.00534   -0.02044   -0.00142
 63 H    -0.00890   -0.05276    0.01366
 64 H     0.01930   -0.04546    0.01518
 65 O     0.02531   -0.01616    0.01914
 66 O     0.03771    0.06599    0.05880
 67 O     0.00352   -0.01343    0.01136
 68 O     0.00701   -0.03764    0.02080
 69 O    -0.00260    0.00093   -0.00124
 70 O    -0.02696   -0.01803    0.04036
 71 O    -0.00515    0.00123    0.00780
 72 O     0.01691    0.02621    0.00156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174385    1.507308   14.206375    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448184    3.721843   14.196902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733541    1.502977   14.205742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017975    3.721197   14.198344    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314815    4.485813   16.292864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987869    2.291351   16.412752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731041    4.475913   16.351959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452908    2.264881   16.348440    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731719    5.933166   14.218870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017616    8.177316   14.191230    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299397    5.947051   14.202208    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583862    8.179446   14.191529    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586981    6.716899   16.289303    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291249    8.948081   16.294825    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017990    6.715840   16.283779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280302    1.508703   14.222160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581286    3.719850   14.190514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144486    4.485049   16.265580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586221    2.251754   16.282916    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162689    5.950798   14.190310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445597    8.176871   14.185433    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727465    8.924076   16.271695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439212    6.705214   16.281406    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160857    8.935820   16.275862    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297678    1.236102   20.077054    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184972    2.109626   19.056175    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872679    2.077822   20.852078    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024062    4.106091   19.608255    ( 0.0000,  0.0000,  0.0000)
  52 H      4.041734    3.314600   17.538723    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782061    3.555350   20.063778    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991933    4.727283   19.051757    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528223    1.252499   20.756033    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332601    3.267810   19.997730    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430422    5.811386   20.833989    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684491    6.503989   20.950851    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812470    8.667370   20.061178    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997911    8.748503   19.024261    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601080    7.828792   20.436376    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966321    8.459132   18.995729    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656853    5.516289   20.261954    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527185    7.083752   20.536853    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506650    2.124921   19.991818    ( 0.0000,  0.0000,  0.0000)
  66 O      4.000896    4.030811   19.381485    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091049    8.658056   19.957271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895082    2.140267   21.037558    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024492    6.670195   21.057674    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828050    8.678653   19.995255    ( 0.0000,  0.0000,  0.0000)
  71 O      1.285655    4.429986   19.948985    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017284    6.262941   20.823207    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:15  -5.85   +inf  -266.165120    2             
iter:   2  18:10:18  -6.12  -4.01  -266.164971    2             
iter:   3  18:11:21  -7.05  -4.06  -266.164841    2             
iter:   4  18:12:24  -7.06  -4.56  -266.164845    2             
iter:   5  18:13:28  -7.42  -4.73  -266.164866    2             

Converged after 5 iterations.

Dipole moment: (35.805564, 24.852065, -0.947749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.328675
Potential:     +459.999731
External:        +0.000000
XC:            -123.476834
Entropy (-ST):   -0.545624
Local:          +10.913725
--------------------------
Free energy:   -266.437677
Extrapolated:  -266.164866

Fermi level: -3.09941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37647    0.23527
  0   295     -3.27655    0.21366
  0   296     -3.23389    0.19832
  0   297     -3.12472    0.14074

  1   294     -3.49046    0.24509
  1   295     -3.37264    0.23473
  1   296     -3.33055    0.22745
  1   297     -3.21583    0.19053



Forces in eV/Ang:
  0 Cu   -0.00316    0.00607    0.04815
  1 Cu    0.00585   -0.00449    0.04953
  2 Cu   -0.00187   -0.00488    0.04280
  3 Cu    0.00001   -0.00412    0.05385
  4 Cu   -0.00316    0.00442   -0.00239
  5 Cu   -0.00082    0.02558   -0.03351
  6 Cu    0.00066   -0.00766   -0.02108
  7 Cu    0.01023    0.02454   -0.01307
  8 Cu    0.00592    0.00282    0.00328
  9 Cu    0.00010    0.00010   -0.00133
 10 Cu   -0.00068   -0.00173   -0.00704
 11 Cu    0.00155    0.00281   -0.00703
 12 Cu    0.01130    0.00721   -0.00725
 13 Cu    0.00950   -0.00534   -0.00806
 14 Cu   -0.00102    0.03270   -0.00412
 15 Cu    0.01415    0.00792    0.01892
 16 Cu   -0.00082    0.00467    0.04898
 17 Cu    0.00499    0.00511    0.04406
 18 Cu   -0.00113    0.00542    0.04879
 19 Cu    0.00742   -0.00331    0.04180
 20 Cu   -0.00385   -0.00017   -0.01204
 21 Cu   -0.01161    0.03198   -0.01930
 22 Cu   -0.01100    0.02352   -0.00702
 23 Cu    0.00124    0.00061    0.00302
 24 Cu    0.00089    0.00325   -0.00311
 25 Cu   -0.00039    0.00226   -0.00096
 26 Cu    0.00144    0.00123   -0.00249
 27 Cu    0.00055    0.00753   -0.00022
 28 Cu    0.00224    0.00293   -0.00271
 29 Cu    0.00354    0.00780    0.00017
 30 Cu    0.00650    0.00144    0.04545
 31 Cu   -0.00434   -0.00521    0.03277
 32 Cu   -0.01586    0.03918    0.07284
 33 Cu   -0.00526    0.01684   -0.02705
 34 Cu   -0.00136    0.00215    0.00211
 35 Cu   -0.00071   -0.00075   -0.00344
 36 Cu   -0.00336    0.00467   -0.00469
 37 Cu    0.00963    0.00086   -0.00324
 38 Cu    0.00395    0.01099    0.04153
 39 Cu   -0.01065   -0.00080    0.04244
 40 Cu   -0.00687    0.01265   -0.03091
 41 Cu    0.00353   -0.02588    0.01315
 42 Cu    0.01825    0.02190   -0.02568
 43 Cu   -0.00034    0.00187   -0.00315
 44 Cu   -0.00039    0.00264   -0.00330
 45 Cu    0.00028   -0.00368   -0.00380
 46 Cu   -0.00070    0.00534   -0.00177
 47 Cu    0.00439    0.00503    0.00060
 48 H     0.00568   -0.00282   -0.00237
 49 H    -0.01548   -0.00861    0.00990
 50 H     0.01365   -0.02341    0.01751
 51 H     0.03114    0.03729    0.05712
 52 H     0.00710   -0.28912   -0.37569
 53 H     0.00290   -0.00114    0.00514
 54 H     0.00090   -0.00239    0.00533
 55 H     0.01740   -0.01207    0.00990
 56 H     0.01428    0.07038    0.02632
 57 H     0.00169   -0.00509    0.00034
 58 H    -0.00226   -0.00868   -0.00084
 59 H     0.00952   -0.00855    0.00333
 60 H    -0.00393   -0.00242    0.00536
 61 H    -0.00648   -0.02303    0.00806
 62 H    -0.00413   -0.01884    0.00656
 63 H    -0.00268   -0.03900    0.02366
 64 H     0.01153   -0.03083    0.01097
 65 O     0.02167   -0.01471    0.00915
 66 O     0.04300    0.06449    0.05296
 67 O    -0.00145   -0.01416    0.00357
 68 O     0.01546   -0.03206    0.01806
 69 O    -0.00008   -0.00190   -0.00406
 70 O    -0.02157   -0.01296    0.01227
 71 O    -0.01109    0.00594    0.00937
 72 O     0.01541    0.00740   -0.00484

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174369    1.507285   14.206309    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448168    3.721858   14.196853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733518    1.502940   14.205649    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017956    3.721205   14.198186    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314789    4.485782   16.292897    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987969    2.291245   16.412515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731087    4.475886   16.351878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452912    2.264796   16.348174    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731680    5.933174   14.218822    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017590    8.177299   14.191192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299387    5.947036   14.202178    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583869    8.179409   14.191470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586984    6.716858   16.289241    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291240    8.948034   16.294766    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017947    6.715845   16.283750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280312    1.508670   14.222087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581266    3.719849   14.190465    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144491    4.485036   16.265467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586284    2.251721   16.282893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162688    5.950796   14.190241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445568    8.176845   14.185383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727432    8.924027   16.271651    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439186    6.705160   16.281367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160855    8.935759   16.275815    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297736    1.236014   20.077067    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184813    2.109429   19.056163    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873211    2.077340   20.852162    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024925    4.105949   19.608271    ( 0.0000,  0.0000,  0.0000)
  52 H      4.042874    3.314037   17.537739    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782771    3.555037   20.063655    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992526    4.726992   19.051595    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528687    1.252301   20.756085    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333566    3.267962   19.997790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430611    5.810477   20.833830    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684512    6.503015   20.950852    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812872    8.667009   20.061297    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997980    8.748346   19.023955    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601168    7.828121   20.436451    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966256    8.458582   18.995755    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657067    5.515401   20.261832    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527571    7.082751   20.537111    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507026    2.124576   19.992133    ( 0.0000,  0.0000,  0.0000)
  66 O      4.002085    4.030940   19.381650    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091177    8.657468   19.957461    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895389    2.139726   21.037648    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024471    6.669244   21.057731    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827832    8.678227   19.995767    ( 0.0000,  0.0000,  0.0000)
  71 O      1.286728    4.429366   19.948572    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017501    6.262810   20.823316    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:37  -5.66   +inf  -266.165774    2             
iter:   2  18:19:40  -6.14  -3.94  -266.165736    2             
iter:   3  18:20:43  -6.71  -4.11  -266.165578    2             
iter:   4  18:21:47  -6.33  -4.28  -266.165635    2             
iter:   5  18:22:50  -7.47  -4.52  -266.165602    2             

Converged after 5 iterations.

Dipole moment: (35.803427, 24.847451, -0.950183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.414257
Potential:     +460.073413
External:        +0.000000
XC:            -123.466805
Entropy (-ST):   -0.545604
Local:          +10.914849
--------------------------
Free energy:   -266.438404
Extrapolated:  -266.165602

Fermi level: -3.10104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37831    0.23530
  0   295     -3.27817    0.21365
  0   296     -3.23539    0.19827
  0   297     -3.12634    0.14073

  1   294     -3.49219    0.24510
  1   295     -3.37438    0.23474
  1   296     -3.33223    0.22746
  1   297     -3.21751    0.19054



Forces in eV/Ang:
  0 Cu   -0.00311    0.00610    0.04825
  1 Cu    0.00592   -0.00435    0.04954
  2 Cu   -0.00190   -0.00486    0.04277
  3 Cu    0.00003   -0.00400    0.05382
  4 Cu   -0.00317    0.00447   -0.00237
  5 Cu   -0.00083    0.02558   -0.03333
  6 Cu    0.00063   -0.00761   -0.02106
  7 Cu    0.01025    0.02458   -0.01287
  8 Cu    0.00585    0.00279    0.00543
  9 Cu    0.00021   -0.00013    0.00085
 10 Cu   -0.00073   -0.00163   -0.00492
 11 Cu    0.00141    0.00272   -0.00434
 12 Cu    0.01100    0.00698   -0.00449
 13 Cu    0.00958   -0.00465   -0.00632
 14 Cu   -0.00070    0.03275   -0.00185
 15 Cu    0.01400    0.00811    0.02108
 16 Cu   -0.00083    0.00466    0.04901
 17 Cu    0.00494    0.00492    0.04405
 18 Cu   -0.00107    0.00543    0.04885
 19 Cu    0.00749   -0.00348    0.04185
 20 Cu   -0.00381   -0.00023   -0.01189
 21 Cu   -0.01156    0.03196   -0.01925
 22 Cu   -0.01109    0.02345   -0.00697
 23 Cu    0.00137    0.00054    0.00495
 24 Cu    0.00097    0.00329   -0.00105
 25 Cu   -0.00029    0.00226    0.00095
 26 Cu    0.00141    0.00142   -0.00018
 27 Cu    0.00046    0.00737    0.00243
 28 Cu    0.00271    0.00271   -0.00081
 29 Cu    0.00382    0.00733    0.00267
 30 Cu    0.00647    0.00149    0.04551
 31 Cu   -0.00443   -0.00504    0.03285
 32 Cu   -0.01590    0.03915    0.07284
 33 Cu   -0.00527    0.01694   -0.02690
 34 Cu   -0.00108    0.00205    0.00396
 35 Cu   -0.00047   -0.00090   -0.00129
 36 Cu   -0.00328    0.00462   -0.00168
 37 Cu    0.00988    0.00105   -0.00098
 38 Cu    0.00392    0.01099    0.04151
 39 Cu   -0.01066   -0.00096    0.04243
 40 Cu   -0.00696    0.01260   -0.03078
 41 Cu    0.00354   -0.02592    0.01327
 42 Cu    0.01825    0.02179   -0.02553
 43 Cu   -0.00045    0.00180   -0.00096
 44 Cu   -0.00028    0.00278   -0.00100
 45 Cu    0.00022   -0.00353   -0.00229
 46 Cu   -0.00068    0.00521    0.00077
 47 Cu    0.00419    0.00517    0.00270
 48 H     0.01211   -0.01388   -0.00017
 49 H    -0.00851   -0.00942    0.02960
 50 H     0.00521   -0.02456    0.02016
 51 H     0.04124    0.03691    0.05495
 52 H     0.00724   -0.28878   -0.37549
 53 H     0.00479   -0.00384    0.00447
 54 H     0.00314   -0.00378    0.00517
 55 H     0.01261   -0.02424    0.00736
 56 H     0.01689    0.06741    0.02847
 57 H    -0.00036   -0.00215    0.00184
 58 H    -0.00288   -0.00954   -0.00052
 59 H    -0.01069   -0.01001    0.00663
 60 H    -0.01113   -0.00592    0.04251
 61 H    -0.00495   -0.02202    0.00732
 62 H    -0.00283   -0.01869    0.01475
 63 H     0.00609   -0.02124    0.03709
 64 H    -0.00361   -0.00482    0.00321
 65 O     0.01204   -0.00895   -0.00748
 66 O     0.04052    0.07038    0.05175
 67 O    -0.00428   -0.02209   -0.00483
 68 O     0.02727   -0.02789    0.02114
 69 O     0.00057   -0.01034   -0.00383
 70 O    -0.00677   -0.01229   -0.02104
 71 O    -0.00446    0.00255    0.00480
 72 O     0.01961   -0.02002   -0.00796

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174344    1.507253   14.206258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448151    3.721866   14.196809    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733491    1.502888   14.205559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017938    3.721213   14.198032    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314764    4.485746   16.292999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988114    2.291087   16.412284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731135    4.475888   16.351851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452893    2.264674   16.347932    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731646    5.933184   14.218790    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017561    8.177283   14.191172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299369    5.947020   14.202164    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583870    8.179375   14.191431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586975    6.716820   16.289243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291236    8.947978   16.294764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017897    6.715857   16.283789    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280329    1.508628   14.222030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581237    3.719836   14.190430    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144497    4.485011   16.265416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586365    2.251670   16.282933    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162679    5.950796   14.190175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445540    8.176825   14.185357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727390    8.923968   16.271672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439166    6.705105   16.281399    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160849    8.935695   16.275837    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297874    1.235777   20.077118    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184735    2.109164   19.056438    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873697    2.076724   20.852310    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026059    4.105796   19.608281    ( 0.0000,  0.0000,  0.0000)
  52 H      4.044288    3.313317   17.536503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783678    3.554587   20.063473    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993308    4.726592   19.051382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529188    1.251894   20.756113    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334812    3.268104   19.997900    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430806    5.809395   20.833654    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684551    6.501779   20.950858    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813159    8.666532   20.061491    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997930    8.748082   19.024224    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601303    7.827299   20.436533    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966199    8.457897   18.995946    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657482    5.514588   20.261907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527866    7.081855   20.537337    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507443    2.124139   19.992355    ( 0.0000,  0.0000,  0.0000)
  66 O      4.003671    4.031115   19.381758    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091277    8.656656   19.957576    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895899    2.139053   21.037758    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024429    6.667950   21.057780    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827574    8.677725   19.995991    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288049    4.428605   19.948045    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017744    6.262444   20.823381    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:59  -5.14   +inf  -266.170101    2             
iter:   2  18:29:02  -4.90  -3.42  -266.169210    2             
iter:   3  18:30:05  -5.74  -3.54  -266.166514    2             
iter:   4  18:31:09  -6.38  -4.25  -266.166512    2             
iter:   5  18:32:12  -7.48  -4.59  -266.166514    2             

Converged after 5 iterations.

Dipole moment: (35.800248, 24.839352, -0.951782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -613.261089
Potential:     +459.936528
External:        +0.000000
XC:            -123.493191
Entropy (-ST):   -0.545578
Local:          +10.924028
--------------------------
Free energy:   -266.439303
Extrapolated:  -266.166514

Fermi level: -3.10211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37936    0.23529
  0   295     -3.27922    0.21365
  0   296     -3.23643    0.19825
  0   297     -3.12744    0.14075

  1   294     -3.49339    0.24510
  1   295     -3.37547    0.23474
  1   296     -3.33331    0.22747
  1   297     -3.21862    0.19057



Forces in eV/Ang:
  0 Cu   -0.00308    0.00612    0.04895
  1 Cu    0.00595   -0.00426    0.05018
  2 Cu   -0.00194   -0.00485    0.04349
  3 Cu    0.00005   -0.00390    0.05454
  4 Cu   -0.00330    0.00450   -0.00207
  5 Cu   -0.00087    0.02552   -0.03273
  6 Cu    0.00073   -0.00762   -0.02070
  7 Cu    0.01029    0.02452   -0.01236
  8 Cu    0.00596    0.00292    0.00540
  9 Cu    0.00025   -0.00015    0.00105
 10 Cu   -0.00077   -0.00152   -0.00504
 11 Cu    0.00144    0.00286   -0.00389
 12 Cu    0.01103    0.00710   -0.00748
 13 Cu    0.00905   -0.00355   -0.00984
 14 Cu   -0.00079    0.03213   -0.00420
 15 Cu    0.01445    0.00916    0.01865
 16 Cu   -0.00081    0.00466    0.04965
 17 Cu    0.00492    0.00488    0.04478
 18 Cu   -0.00104    0.00542    0.04950
 19 Cu    0.00753   -0.00357    0.04253
 20 Cu   -0.00384   -0.00029   -0.01116
 21 Cu   -0.01158    0.03205   -0.01890
 22 Cu   -0.01114    0.02341   -0.00644
 23 Cu    0.00148    0.00033    0.00523
 24 Cu    0.00101    0.00327   -0.00112
 25 Cu   -0.00033    0.00213    0.00128
 26 Cu    0.00144    0.00137   -0.00026
 27 Cu    0.00046    0.00675   -0.00075
 28 Cu    0.00313    0.00242   -0.00457
 29 Cu    0.00401    0.00650   -0.00061
 30 Cu    0.00649    0.00151    0.04623
 31 Cu   -0.00448   -0.00495    0.03357
 32 Cu   -0.01592    0.03914    0.07345
 33 Cu   -0.00529    0.01701   -0.02634
 34 Cu   -0.00096    0.00218    0.00388
 35 Cu   -0.00043   -0.00085   -0.00092
 36 Cu   -0.00308    0.00459   -0.00446
 37 Cu    0.01031    0.00161   -0.00442
 38 Cu    0.00387    0.01102    0.04217
 39 Cu   -0.01068   -0.00105    0.04314
 40 Cu   -0.00696    0.01255   -0.03027
 41 Cu    0.00353   -0.02595    0.01397
 42 Cu    0.01828    0.02173   -0.02498
 43 Cu   -0.00044    0.00160   -0.00067
 44 Cu   -0.00022    0.00281   -0.00093
 45 Cu    0.00019   -0.00362   -0.00568
 46 Cu   -0.00071    0.00445   -0.00256
 47 Cu    0.00410    0.00523   -0.00104
 48 H     0.01695   -0.02365    0.00002
 49 H    -0.00636   -0.00991    0.03621
 50 H     0.00583   -0.02556    0.02114
 51 H     0.05599    0.03682    0.05120
 52 H     0.00690   -0.28817   -0.37477
 53 H     0.00660   -0.00592    0.00313
 54 H     0.00494   -0.00486    0.00405
 55 H     0.01031   -0.03258    0.00501
 56 H     0.01968    0.06526    0.02976
 57 H    -0.00026   -0.00364    0.00226
 58 H    -0.00316   -0.01134   -0.00041
 59 H    -0.02861   -0.01127    0.00612
 60 H    -0.01164   -0.00699    0.04685
 61 H    -0.00363   -0.02120    0.00558
 62 H    -0.00294   -0.02073    0.01305
 63 H     0.01072   -0.01433    0.04326
 64 H    -0.01430    0.01151   -0.00356
 65 O    -0.00221    0.00504   -0.03002
 66 O     0.02562    0.07613    0.05496
 67 O    -0.00789   -0.02920   -0.00988
 68 O     0.04097   -0.01612    0.02470
 69 O     0.00186   -0.01908   -0.00367
 70 O     0.02590   -0.01069   -0.05850
 71 O    -0.00008    0.00065    0.00157
 72 O     0.02805   -0.06839   -0.01113

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      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     1.174311    1.507213   14.206225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448135    3.721864   14.196776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733461    1.502822   14.205471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017922    3.721223   14.197889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314741    4.485705   16.293133    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988304    2.290887   16.412005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731182    4.475918   16.351848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452855    2.264528   16.347678    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731621    5.933191   14.218779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017530    8.177267   14.191173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299340    5.947000   14.202173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583864    8.179345   14.191415    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586953    6.716776   16.289266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291243    8.947909   16.294764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017845    6.715861   16.283854    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280356    1.508577   14.221990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581198    3.719809   14.190418    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144505    4.484969   16.265391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586475    2.251607   16.282988    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162663    5.950794   14.190118    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445514    8.176813   14.185357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727339    8.923895   16.271712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439154    6.705038   16.281458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160837    8.935632   16.275879    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298191    1.235195   20.077215    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184797    2.108810   19.057170    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874138    2.075928   20.852550    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027771    4.105630   19.608224    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046044    3.312402   17.534952    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784851    3.553936   20.063197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994358    4.726038   19.051086    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529694    1.251093   20.756067    ( 0.0000,  0.0000,  0.0000)
  56 H      4.336449    3.268200   19.998090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431009    5.808071   20.833461    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684606    6.500188   20.950870    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813005    8.665890   20.061765    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997727    8.747668   19.025258    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601515    7.826305   20.436597    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966150    8.457011   18.996307    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658218    5.513972   20.262321    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527871    7.081356   20.537411    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507671    2.123828   19.992078    ( 0.0000,  0.0000,  0.0000)
  66 O      4.005502    4.031442   19.381855    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091280    8.655449   19.957515    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896891    2.138415   21.037950    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024342    6.666088   21.057823    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827823    8.677154   19.995233    ( 0.0000,  0.0000,  0.0000)
  71 O      1.289746    4.427639   19.947323    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018160    6.260967   20.823339    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:21  -5.07   +inf  -266.170847    3             
iter:   2  18:38:24  -4.99  -3.45  -266.170081    2             
iter:   3  18:39:27  -5.86  -3.54  -266.167848    2             
iter:   4  18:40:30  -6.30  -4.25  -266.167817    2             
iter:   5  18:41:33  -6.80  -4.35  -266.167783    2             
iter:   6  18:42:37  -7.25  -4.54  -266.167749    2             
