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

User:   hhkri@x108.nifl.fysik.dtu.dk
Date:   Sat Aug 28 09:11:39 2021
Arch:   x86_64
Pid:    9909
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:  48

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: 268.80 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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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.167254    1.503482   14.201691    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446873    3.720748   14.195127    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733546    1.502835   14.209028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017202    3.718481   14.201695    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303949    4.477737   16.302003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988458    2.283457   16.400429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729564    4.456989   16.331342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440383    2.255040   16.327695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730725    5.936184   14.210715    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016692    8.174621   14.193778    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299684    5.945184   14.201984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582188    8.178244   14.193536    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586056    6.709420   16.292458    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290223    8.943417   16.300734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013894    6.708839   16.286981    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284206    1.504822   14.216658    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581789    3.719904   14.192195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149024    4.479175   16.273842    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578892    2.249885   16.290315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162142    5.949371   14.191354    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445879    8.174777   14.188366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726648    8.927092   16.280525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440120    6.700944   16.287299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156902    8.930918   16.279606    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290844    1.238517   20.079677    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201416    2.114564   19.046021    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864187    2.099277   20.822682    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997705    4.066238   19.535784    ( 0.0000,  0.0000,  0.0000)
  52 H      4.040188    3.574454   17.996691    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796914    3.547819   20.053331    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007801    4.721621   19.040164    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512125    1.266776   20.731538    ( 0.0000,  0.0000,  0.0000)
  56 H      4.354414    3.168146   19.970397    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431885    5.798233   20.828994    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690063    6.491283   20.950869    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816019    8.667956   20.060073    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001169    8.745857   19.022876    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611096    7.840444   20.428268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970514    8.467783   18.991903    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670768    5.547570   20.236095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525054    7.096006   20.530832    ( 0.0000,  0.0000,  0.0000)
  65 O      7.495308    2.126047   19.994746    ( 0.0000,  0.0000,  0.0000)
  66 O      3.984358    3.933809   19.287760    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093869    8.663241   19.957192    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875279    2.175228   20.975474    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023552    6.650989   21.063328    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832724    8.688027   19.997998    ( 0.0000,  0.0000,  0.0000)
  71 O      1.319209    4.412842   19.932035    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997383    6.266128   20.831450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:13  +0.56   +inf  -314.244687    3             
iter:   2  09:15:18  -1.45  -1.13  -302.489634    36            
iter:   3  09:16:23  -0.75  -1.17  -361.308842    36            
iter:   4  09:17:28  -0.36  -1.07  -321.999305    35            
iter:   5  09:18:33  -1.66  -1.39  -288.105504    35            
iter:   6  09:19:38  -1.74  -1.52  -274.037412    4             
iter:   7  09:20:43  -1.07  -1.66  -300.327154    38            
iter:   8  09:21:47  -1.03  -1.39  -277.140066    37            
iter:   9  09:22:52  -1.36  -1.66  -268.113738    36            
iter:  10  09:23:57  -1.75  -1.98  -274.691343    3             
iter:  11  09:25:02  -2.57  -1.70  -270.561372    4             
iter:  12  09:26:07  -2.37  -1.84  -266.975176    4             
iter:  13  09:27:12  -2.64  -2.17  -266.203355    3             
iter:  14  09:28:17  -3.47  -2.58  -266.177005    3             
iter:  15  09:29:22  -3.54  -2.63  -266.141978    4             
iter:  16  09:30:27  -4.19  -2.98  -266.133375    3             
iter:  17  09:31:32  -5.03  -2.89  -266.126086    3             
iter:  18  09:32:37  -5.55  -3.05  -266.124325    3             
iter:  19  09:33:42  -4.85  -3.07  -266.122424    3             
iter:  20  09:34:47  -5.20  -3.15  -266.122771    3             
iter:  21  09:35:52  -6.23  -3.20  -266.122023    2             
iter:  22  09:36:56  -7.29  -3.25  -266.121907    2             
iter:  23  09:38:01  -4.66  -3.25  -266.120188    3             
iter:  24  09:39:06  -5.75  -3.63  -266.119515    2             
iter:  25  09:40:11  -7.22  -3.86  -266.119489    2             
iter:  26  09:41:16  -6.72  -3.90  -266.119517    3             
iter:  27  09:42:21  -6.32  -3.95  -266.119486    2             
iter:  28  09:43:26  -7.00  -4.17  -266.119475    2             
iter:  29  09:44:31  -7.68  -4.27  -266.119482    2             

Converged after 29 iterations.

Dipole moment: (36.149997, 25.051238, -0.433302) |e|*Ang

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

Kinetic:       -618.707922
Potential:     +463.586568
External:        +0.000000
XC:            -121.630097
Entropy (-ST):   -0.550746
Local:          +10.907343
--------------------------
Free energy:   -266.394854
Extrapolated:  -266.119482

Fermi level: -2.67151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.94006    0.23404
  0   295     -2.86628    0.21880
  0   296     -2.83904    0.21057
  0   297     -2.70552    0.14605

  1   294     -3.00384    0.24130
  1   295     -2.94882    0.23530
  1   296     -2.90858    0.22864
  1   297     -2.78457    0.18899


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00468    0.04107
  1 Cu    0.00291   -0.00195    0.04594
  2 Cu   -0.00282   -0.00209    0.04114
  3 Cu    0.00278   -0.00110    0.04675
  4 Cu    0.00112    0.00171    0.00437
  5 Cu    0.00429    0.02474   -0.01217
  6 Cu   -0.00380   -0.00321   -0.00924
  7 Cu    0.00093    0.02181    0.00640
  8 Cu   -0.00625   -0.00355   -0.00378
  9 Cu   -0.00440   -0.00140   -0.00780
 10 Cu   -0.00067   -0.00292   -0.00443
 11 Cu    0.00077   -0.00159   -0.00094
 12 Cu   -0.01221   -0.01136    0.00837
 13 Cu    0.01274   -0.02065   -0.05001
 14 Cu    0.00685   -0.02501   -0.02340
 15 Cu    0.00937    0.00287   -0.00848
 16 Cu   -0.00148    0.00287    0.04547
 17 Cu    0.00275    0.00360    0.03660
 18 Cu    0.00003    0.00197    0.04339
 19 Cu    0.00330   -0.00102    0.04066
 20 Cu   -0.00500    0.00072   -0.01128
 21 Cu   -0.00639    0.01983   -0.00151
 22 Cu   -0.00921    0.01791   -0.01350
 23 Cu   -0.00143    0.01206   -0.02031
 24 Cu   -0.00000    0.00049    0.00238
 25 Cu    0.00145   -0.00036   -0.00160
 26 Cu   -0.00085   -0.00116    0.00161
 27 Cu    0.00151   -0.00631    0.00713
 28 Cu    0.00482   -0.00865    0.00873
 29 Cu   -0.00330   -0.00267    0.00267
 30 Cu    0.00590    0.00198    0.04461
 31 Cu   -0.00378   -0.00485    0.03456
 32 Cu   -0.01392    0.03083    0.04170
 33 Cu   -0.00473    0.01325   -0.02913
 34 Cu    0.00817   -0.00572   -0.01101
 35 Cu    0.00224   -0.00017    0.00046
 36 Cu    0.00676   -0.00483    0.01196
 37 Cu   -0.00102   -0.00140    0.01050
 38 Cu    0.00330    0.00762    0.04017
 39 Cu   -0.00464   -0.00014    0.04277
 40 Cu   -0.00735    0.01509   -0.02407
 41 Cu    0.00416   -0.01010   -0.00205
 42 Cu    0.01077    0.01711   -0.01983
 43 Cu   -0.00107   -0.00050    0.00011
 44 Cu   -0.00026   -0.00027    0.00326
 45 Cu   -0.00097   -0.00019    0.01063
 46 Cu   -0.00134    0.00264    0.01049
 47 Cu   -0.00256   -0.00249    0.01035
 48 H    -0.00985    0.00634    0.00150
 49 H     0.02212    0.00405   -0.00768
 50 H    -0.00470    0.02674   -0.05606
 51 H    -0.01438   -0.05596   -0.11431
 52 H    -0.08383    0.33041    1.11530
 53 H     0.03230   -0.01169   -0.01521
 54 H     0.03431   -0.01465   -0.01216
 55 H    -0.02267    0.03149   -0.05784
 56 H    -0.00002   -0.06514   -0.13822
 57 H     0.00949   -0.03171   -0.01251
 58 H     0.01986   -0.02409   -0.00111
 59 H     0.01161   -0.00418   -0.00014
 60 H     0.00680   -0.00528   -0.01361
 61 H     0.01712    0.01594   -0.01281
 62 H     0.00596    0.00467   -0.00248
 63 H     0.01363    0.00236   -0.06307
 64 H     0.01151   -0.01561   -0.00109
 65 O    -0.00975   -0.00296    0.01420
 66 O     0.06645   -0.40086   -0.54959
 67 O    -0.00070    0.00598    0.01096
 68 O    -0.02297    0.04752    0.03837
 69 O    -0.00379   -0.01218    0.00414
 70 O     0.00880    0.00943    0.03257
 71 O     0.03695   -0.00787   -0.01283
 72 O    -0.01157    0.04122    0.04420

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   |                  |  
 |    |    CuH   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     1.167295    1.503504   14.201710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446898    3.720781   14.195132    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733563    1.502843   14.209038    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017186    3.718491   14.201698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303928    4.477737   16.302018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988228    2.283784   16.401033    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729769    4.456321   16.332683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440436    2.255111   16.327854    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730715    5.936093   14.210812    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016684    8.174621   14.193761    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299663    5.945171   14.201987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582187    8.178242   14.193506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586062    6.709446   16.292434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290207    8.943447   16.300696    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013889    6.708887   16.286921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284127    1.504862   14.216735    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581767    3.719899   14.192211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148979    4.479199   16.273751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578896    2.249860   16.290239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162163    5.949367   14.191343    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445873    8.174780   14.188346    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726642    8.927041   16.280434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440107    6.700957   16.287254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156887    8.930914   16.279589    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290857    1.238568   20.079679    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201364    2.114505   19.046122    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864294    2.098907   20.823150    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998211    4.066174   19.536272    ( 0.0000,  0.0000,  0.0000)
  52 H      4.040323    3.575953   17.997783    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796910    3.547803   20.053353    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007821    4.721556   19.040269    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512446    1.266639   20.732000    ( 0.0000,  0.0000,  0.0000)
  56 H      4.353395    3.170166   19.969421    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431956    5.798039   20.828983    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690137    6.491172   20.950900    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816083    8.667898   20.060092    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001168    8.745839   19.022758    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611093    7.840349   20.428305    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970482    8.467667   18.991980    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670519    5.546896   20.235864    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525192    7.095587   20.530939    ( 0.0000,  0.0000,  0.0000)
  65 O      7.495496    2.126018   19.994762    ( 0.0000,  0.0000,  0.0000)
  66 O      3.985666    3.932351   19.285214    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093816    8.663184   19.957296    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875695    2.174394   20.978708    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023596    6.651139   21.063198    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832713    8.687820   19.998202    ( 0.0000,  0.0000,  0.0000)
  71 O      1.318827    4.413063   19.932210    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997611    6.266422   20.831637    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:43  -5.16   +inf  -266.123657    2             
iter:   2  09:56:48  -5.95  -3.86  -266.123362    2             
iter:   3  09:57:53  -6.23  -3.94  -266.123351    2             
iter:   4  09:58:58  -5.91  -3.99  -266.123007    2             
iter:   5  10:00:02  -7.05  -4.37  -266.122997    2             
iter:   6  10:01:07  -6.60  -4.54  -266.123026    3             
iter:   7  10:02:12  -7.15  -4.52  -266.123003    2             
iter:   8  10:03:17  -7.25  -4.72  -266.122994    2             
iter:   9  10:04:22  -7.92  -5.02  -266.122980    2             

Converged after 9 iterations.

Dipole moment: (36.150241, 25.054614, -0.432909) |e|*Ang

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

Kinetic:       -620.769346
Potential:     +465.513483
External:        +0.000000
XC:            -121.547903
Entropy (-ST):   -0.550674
Local:          +10.956123
--------------------------
Free energy:   -266.398316
Extrapolated:  -266.122980

Fermi level: -2.67333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.94187    0.23404
  0   295     -2.86822    0.21883
  0   296     -2.84096    0.21060
  0   297     -2.70743    0.14611

  1   294     -3.00557    0.24130
  1   295     -2.95069    0.23531
  1   296     -2.91048    0.22866
  1   297     -2.78627    0.18893


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00467    0.04156
  1 Cu    0.00298   -0.00200    0.04717
  2 Cu   -0.00286   -0.00227    0.04210
  3 Cu    0.00276   -0.00109    0.04791
  4 Cu    0.00116    0.00222   -0.00060
  5 Cu    0.00413    0.02484   -0.01722
  6 Cu   -0.00345   -0.00306   -0.01395
  7 Cu    0.00094    0.02191    0.00156
  8 Cu   -0.00671   -0.00378   -0.00398
  9 Cu   -0.00386   -0.00168   -0.00736
 10 Cu   -0.00114   -0.00270   -0.00443
 11 Cu    0.00018   -0.00129    0.00026
 12 Cu   -0.01363   -0.01021    0.00667
 13 Cu    0.01617   -0.02658   -0.06126
 14 Cu    0.00380   -0.01522   -0.04197
 15 Cu    0.00900    0.00169   -0.01267
 16 Cu   -0.00156    0.00289    0.04617
 17 Cu    0.00277    0.00389    0.03807
 18 Cu   -0.00007    0.00200    0.04452
 19 Cu    0.00318   -0.00108    0.04171
 20 Cu   -0.00521    0.00090   -0.01606
 21 Cu   -0.00669    0.02009   -0.00643
 22 Cu   -0.00903    0.01804   -0.01899
 23 Cu   -0.00099    0.01276   -0.02016
 24 Cu    0.00003   -0.00016    0.00374
 25 Cu    0.00083   -0.00003   -0.00142
 26 Cu   -0.00123   -0.00106    0.00214
 27 Cu    0.00003   -0.00713    0.00472
 28 Cu    0.00413   -0.00874    0.00595
 29 Cu   -0.00325   -0.00595    0.00443
 30 Cu    0.00594    0.00191    0.04550
 31 Cu   -0.00381   -0.00476    0.03565
 32 Cu   -0.01378    0.03159    0.03645
 33 Cu   -0.00512    0.01332   -0.03414
 34 Cu    0.00907   -0.00653   -0.01196
 35 Cu    0.00237   -0.00004    0.00006
 36 Cu    0.00949   -0.00508    0.01154
 37 Cu   -0.00248   -0.00047    0.00896
 38 Cu    0.00351    0.00764    0.04104
 39 Cu   -0.00453   -0.00015    0.04401
 40 Cu   -0.00727    0.01521   -0.02858
 41 Cu    0.00428   -0.00995   -0.00740
 42 Cu    0.01088    0.01718   -0.02445
 43 Cu   -0.00085   -0.00050    0.00075
 44 Cu    0.00003   -0.00098    0.00422
 45 Cu   -0.00024    0.00232    0.01044
 46 Cu    0.00010   -0.00023    0.00858
 47 Cu   -0.00258   -0.00233    0.00560
 48 H    -0.00632   -0.00097    0.00134
 49 H     0.02174    0.00321   -0.01033
 50 H    -0.00714    0.02508   -0.05126
 51 H     0.02199   -0.05645   -0.13601
 52 H    -0.08220    0.32233    1.12566
 53 H     0.02865   -0.01711   -0.01497
 54 H     0.03077   -0.01122   -0.02158
 55 H    -0.02070    0.03224   -0.05193
 56 H     0.02409   -0.09645   -0.12873
 57 H     0.00428   -0.02254   -0.00995
 58 H     0.01532   -0.02398   -0.00180
 59 H     0.00597   -0.00453   -0.00015
 60 H     0.00456   -0.00632   -0.00234
 61 H     0.01570    0.01445   -0.01251
 62 H     0.00591    0.00420   -0.00269
 63 H     0.03175    0.04082   -0.03399
 64 H    -0.00046    0.00539   -0.00928
 65 O    -0.01247   -0.00085    0.00561
 66 O    -0.01121   -0.35789   -0.52446
 67 O    -0.00244    0.00080    0.00253
 68 O    -0.02053    0.04462    0.02924
 69 O     0.00397   -0.03518    0.00795
 70 O     0.00838    0.01462    0.00695
 71 O     0.05373   -0.01601   -0.01316
 72 O    -0.03092   -0.02608    0.01452

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   |                  |  
 |    |    CuH   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     1.167370    1.503544   14.201744    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446957    3.720843   14.195147    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733591    1.502860   14.209056    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017149    3.718516   14.201718    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303874    4.477752   16.302029    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987809    2.284367   16.402117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730138    4.455119   16.335130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440534    2.255237   16.328125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730701    5.935919   14.211007    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016670    8.174614   14.193741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299613    5.945148   14.201997    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582181    8.178241   14.193450    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586056    6.709488   16.292361    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290163    8.943507   16.300591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013880    6.708947   16.286823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283978    1.504932   14.216878    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581723    3.719891   14.192236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148917    4.479243   16.273566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578887    2.249823   16.290074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162207    5.949359   14.191328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445865    8.174777   14.188316    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726638    8.926969   16.280255    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440096    6.700949   16.287143    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156858    8.930909   16.279502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290925    1.238582   20.079680    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201254    2.114376   19.046290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864486    2.098148   20.824140    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999654    4.066050   19.537008    ( 0.0000,  0.0000,  0.0000)
  52 H      4.040649    3.578737   17.999771    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796859    3.547703   20.053399    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007820    4.721465   19.040366    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513108    1.266361   20.732991    ( 0.0000,  0.0000,  0.0000)
  56 H      4.351669    3.173806   19.967640    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432042    5.797749   20.828988    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690231    6.490948   20.950953    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816149    8.667777   20.060128    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001143    8.745791   19.022643    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611069    7.840135   20.428384    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970417    8.467426   18.992128    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670225    5.545972   20.235735    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525334    7.094984   20.531061    ( 0.0000,  0.0000,  0.0000)
  65 O      7.495839    2.125986   19.994694    ( 0.0000,  0.0000,  0.0000)
  66 O      3.987355    3.930064   19.280612    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093689    8.663011   19.957405    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876554    2.172700   20.984977    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023600    6.651176   21.062978    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832682    8.687466   19.998319    ( 0.0000,  0.0000,  0.0000)
  71 O      1.318248    4.413416   19.932552    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997847    6.266246   20.831671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:05  -4.67   +inf  -266.130450    2             
iter:   2  10:07:10  -5.50  -3.67  -266.129565    3             
iter:   3  10:08:15  -5.67  -3.70  -266.129487    2             
iter:   4  10:09:19  -5.45  -3.77  -266.128575    3             
iter:   5  10:10:24  -6.32  -4.11  -266.128420    3             
iter:   6  10:11:29  -6.17  -4.29  -266.128429    3             
iter:   7  10:12:34  -6.71  -4.39  -266.128472    2             
iter:   8  10:13:39  -7.02  -4.43  -266.128439    2             
iter:   9  10:14:43  -6.77  -4.59  -266.128391    2             
iter:  10  10:15:48  -8.20  -4.81  -266.128395    2             

Converged after 10 iterations.

Dipole moment: (36.148579, 25.058657, -0.434307) |e|*Ang

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

Kinetic:       -620.805095
Potential:     +465.530156
External:        +0.000000
XC:            -121.535781
Entropy (-ST):   -0.550622
Local:          +10.957635
--------------------------
Free energy:   -266.403706
Extrapolated:  -266.128395

Fermi level: -2.67361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.94214    0.23404
  0   295     -2.86869    0.21888
  0   296     -2.84146    0.21068
  0   297     -2.70778    0.14615

  1   294     -3.00565    0.24128
  1   295     -2.95110    0.23533
  1   296     -2.91085    0.22867
  1   297     -2.78657    0.18894


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00487    0.04182
  1 Cu    0.00293   -0.00192    0.04727
  2 Cu   -0.00281   -0.00204    0.04228
  3 Cu    0.00282   -0.00099    0.04818
  4 Cu    0.00114    0.00216    0.00024
  5 Cu    0.00408    0.02500   -0.01625
  6 Cu   -0.00339   -0.00322   -0.01298
  7 Cu    0.00101    0.02204    0.00263
  8 Cu   -0.00748   -0.00406   -0.00376
  9 Cu   -0.00294   -0.00156   -0.00483
 10 Cu   -0.00116   -0.00223   -0.00287
 11 Cu   -0.00100   -0.00128    0.00323
 12 Cu   -0.01479   -0.01017    0.00857
 13 Cu    0.02148   -0.03373   -0.06756
 14 Cu   -0.00136   -0.00069   -0.06422
 15 Cu    0.00714    0.00029   -0.01383
 16 Cu   -0.00164    0.00268    0.04653
 17 Cu    0.00275    0.00386    0.03819
 18 Cu   -0.00007    0.00180    0.04488
 19 Cu    0.00310   -0.00115    0.04207
 20 Cu   -0.00522    0.00091   -0.01538
 21 Cu   -0.00680    0.02000   -0.00527
 22 Cu   -0.00900    0.01782   -0.01835
 23 Cu   -0.00097    0.01215   -0.01848
 24 Cu    0.00010   -0.00055    0.00410
 25 Cu    0.00115    0.00034   -0.00142
 26 Cu   -0.00138   -0.00053    0.00311
 27 Cu   -0.00004   -0.00728    0.00580
 28 Cu    0.00370   -0.00815    0.00752
 29 Cu   -0.00456   -0.00879    0.00682
 30 Cu    0.00589    0.00213    0.04571
 31 Cu   -0.00381   -0.00467    0.03613
 32 Cu   -0.01382    0.03196    0.03747
 33 Cu   -0.00516    0.01322   -0.03330
 34 Cu    0.00982   -0.00690   -0.01197
 35 Cu    0.00275   -0.00004   -0.00041
 36 Cu    0.01260   -0.00530    0.01514
 37 Cu   -0.00341   -0.00009    0.01179
 38 Cu    0.00360    0.00739    0.04149
 39 Cu   -0.00443   -0.00021    0.04432
 40 Cu   -0.00731    0.01527   -0.02795
 41 Cu    0.00430   -0.01012   -0.00647
 42 Cu    0.01098    0.01709   -0.02341
 43 Cu   -0.00116   -0.00030    0.00093
 44 Cu    0.00010   -0.00141    0.00487
 45 Cu   -0.00012    0.00398    0.01294
 46 Cu    0.00162   -0.00299    0.01109
 47 Cu   -0.00234   -0.00213    0.00660
 48 H    -0.00393   -0.00590    0.00180
 49 H     0.02139    0.00273   -0.01414
 50 H    -0.01334    0.02431   -0.04234
 51 H     0.05501   -0.05411   -0.16978
 52 H    -0.08058    0.30706    1.14184
 53 H     0.02755   -0.01867   -0.01441
 54 H     0.02969   -0.00935   -0.02724
 55 H    -0.01758    0.03659   -0.04087
 56 H     0.06307   -0.14561   -0.11644
 57 H    -0.00076   -0.01253   -0.00710
 58 H     0.01526   -0.02287   -0.00204
 59 H     0.00311   -0.00423    0.00053
 60 H     0.00275   -0.00718    0.00766
 61 H     0.01515    0.01544   -0.01257
 62 H     0.00577    0.00420   -0.00394
 63 H     0.04915    0.07628   -0.00962
 64 H    -0.00829    0.01936   -0.01462
 65 O    -0.01676    0.00679    0.00753
 66 O    -0.09760   -0.30505   -0.50135
 67 O    -0.00087    0.00132    0.00272
 68 O    -0.02124    0.04770    0.00398
 69 O     0.00957   -0.04662    0.00776
 70 O     0.01446    0.01723   -0.00603
 71 O     0.07574   -0.02267   -0.01129
 72 O    -0.04070   -0.07229   -0.00498

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   |                  |  
 |    |    CuH   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     1.167468    1.503599   14.201792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447058    3.720933   14.195204    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733631    1.502893   14.209103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017077    3.718553   14.201789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303778    4.477786   16.302065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987280    2.285097   16.403578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730583    4.453635   16.338294    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440641    2.255391   16.328484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730684    5.935658   14.211319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016649    8.174594   14.193722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299539    5.945119   14.202013    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582166    8.178246   14.193381    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586036    6.709544   16.292261    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290087    8.943606   16.300448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013851    6.708981   16.286727    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283772    1.505027   14.217083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581660    3.719878   14.192266    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148878    4.479304   16.273343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578853    2.249778   16.289867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162269    5.949351   14.191311    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445855    8.174762   14.188282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726638    8.926899   16.280029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440108    6.700884   16.287008    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156818    8.930904   16.279368    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291082    1.238490   20.079686    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201083    2.114171   19.046468    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864695    2.097007   20.825731    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002423    4.065914   19.537570    ( 0.0000,  0.0000,  0.0000)
  52 H      4.041248    3.582337   18.002286    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796756    3.547496   20.053469    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007791    4.721368   19.040377    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514129    1.265986   20.734613    ( 0.0000,  0.0000,  0.0000)
  56 H      4.349836    3.178276   19.965362    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432083    5.797475   20.829039    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690342    6.490615   20.951023    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816187    8.667593   20.060191    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001071    8.745700   19.022647    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611019    7.839806   20.428504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970316    8.467056   18.992324    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670107    5.545239   20.236013    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525385    7.094374   20.531131    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496279    2.126044   19.994568    ( 0.0000,  0.0000,  0.0000)
  66 O      3.988242    3.927896   19.274704    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093503    8.662729   19.957516    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877816    2.170250   20.993617    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023505    6.650952   21.062670    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832691    8.687015   19.998196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.317752    4.413816   19.933074    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997970    6.265053   20.831310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:32  -4.47   +inf  -266.136754    3             
iter:   2  10:18:37  -5.82  -3.73  -266.135675    3             
iter:   3  10:19:41  -5.09  -3.88  -266.134763    3             
iter:   4  10:20:46  -5.90  -3.90  -266.134484    3             
iter:   5  10:21:51  -6.40  -3.89  -266.134298    2             
iter:   6  10:22:56  -5.99  -4.22  -266.134290    2             
iter:   7  10:24:01  -6.53  -4.33  -266.134371    2             
iter:   8  10:25:06  -6.98  -4.28  -266.134314    2             
iter:   9  10:26:11  -6.62  -4.41  -266.134239    2             
iter:  10  10:27:15  -7.54  -4.77  -266.134226    2             

Converged after 10 iterations.

Dipole moment: (36.142064, 25.060534, -0.434184) |e|*Ang

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

Kinetic:       -620.693573
Potential:     +465.426128
External:        +0.000000
XC:            -121.550307
Entropy (-ST):   -0.550594
Local:          +10.958823
--------------------------
Free energy:   -266.409523
Extrapolated:  -266.134226

Fermi level: -2.67300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.94154    0.23404
  0   295     -2.86836    0.21896
  0   296     -2.84119    0.21079
  0   297     -2.70725    0.14620

  1   294     -3.00480    0.24126
  1   295     -2.95057    0.23534
  1   296     -2.91031    0.22869
  1   297     -2.78592    0.18892


No gap

Forces in eV/Ang:
  0 Cu   -0.00141    0.00472    0.04159
  1 Cu    0.00294   -0.00198    0.04690
  2 Cu   -0.00280   -0.00212    0.04201
  3 Cu    0.00283   -0.00108    0.04800
  4 Cu    0.00119    0.00211    0.00036
  5 Cu    0.00407    0.02503   -0.01613
  6 Cu   -0.00333   -0.00336   -0.01255
  7 Cu    0.00109    0.02206    0.00285
  8 Cu   -0.00839   -0.00397   -0.00487
  9 Cu   -0.00265   -0.00194   -0.00388
 10 Cu   -0.00128   -0.00176   -0.00301
 11 Cu   -0.00155   -0.00159    0.00428
 12 Cu   -0.01507   -0.01042    0.00748
 13 Cu    0.02794   -0.04215   -0.07786
 14 Cu   -0.00680    0.01559   -0.09354
 15 Cu    0.00436   -0.00215   -0.01866
 16 Cu   -0.00165    0.00272    0.04639
 17 Cu    0.00271    0.00398    0.03790
 18 Cu   -0.00002    0.00182    0.04468
 19 Cu    0.00307   -0.00101    0.04196
 20 Cu   -0.00526    0.00089   -0.01567
 21 Cu   -0.00687    0.02003   -0.00488
 22 Cu   -0.00903    0.01777   -0.01841
 23 Cu   -0.00089    0.01185   -0.01890
 24 Cu    0.00021   -0.00080    0.00284
 25 Cu    0.00206    0.00053   -0.00301
 26 Cu   -0.00157   -0.00001    0.00251
 27 Cu    0.00008   -0.00727    0.00349
 28 Cu    0.00360   -0.00779    0.00572
 29 Cu   -0.00536   -0.01094    0.00552
 30 Cu    0.00585    0.00203    0.04547
 31 Cu   -0.00382   -0.00475    0.03609
 32 Cu   -0.01393    0.03226    0.03763
 33 Cu   -0.00528    0.01319   -0.03296
 34 Cu    0.01079   -0.00699   -0.01373
 35 Cu    0.00311    0.00010   -0.00213
 36 Cu    0.01466   -0.00585    0.01522
 37 Cu   -0.00401    0.00031    0.01084
 38 Cu    0.00357    0.00740    0.04140
 39 Cu   -0.00433   -0.00009    0.04418
 40 Cu   -0.00739    0.01529   -0.02833
 41 Cu    0.00438   -0.01031   -0.00643
 42 Cu    0.01107    0.01713   -0.02319
 43 Cu   -0.00210   -0.00024   -0.00061
 44 Cu    0.00015   -0.00162    0.00383
 45 Cu   -0.00030    0.00556    0.01134
 46 Cu    0.00246   -0.00486    0.01031
 47 Cu   -0.00216   -0.00201    0.00442
 48 H    -0.00408   -0.00603    0.00136
 49 H     0.02143    0.00247   -0.01934
 50 H    -0.01487    0.02403   -0.03215
 51 H     0.02948   -0.04326   -0.19852
 52 H    -0.08226    0.28769    1.15615
 53 H     0.02983   -0.01451   -0.01447
 54 H     0.03245   -0.01073   -0.02296
 55 H    -0.01672    0.03765   -0.02874
 56 H     0.10244   -0.19251   -0.10976
 57 H     0.00032   -0.01513   -0.00815
 58 H     0.01884   -0.02278   -0.00227
 59 H     0.00306   -0.00404    0.00014
 60 H     0.00313   -0.00750    0.00200
 61 H     0.01483    0.01649   -0.01300
 62 H     0.00531    0.00392   -0.00736
 63 H     0.04702    0.07119   -0.02214
 64 H    -0.00384    0.00937   -0.01275
 65 O    -0.01898    0.00773    0.01187
 66 O    -0.11550   -0.27269   -0.46977
 67 O     0.00120    0.00243    0.00585
 68 O    -0.02717    0.06144   -0.04124
 69 O     0.00387   -0.04375    0.01191
 70 O     0.01600    0.01725    0.00069
 71 O     0.08694   -0.03156   -0.01791
 72 O    -0.04178   -0.04499    0.00947

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   |                  |  
 |    |    CuH   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     1.167565    1.503663   14.201834    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447200    3.721042   14.195316    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733677    1.502945   14.209173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016966    3.718595   14.201922    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303647    4.477834   16.302115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986759    2.285817   16.405206    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730994    4.452204   16.341567    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440704    2.255522   16.328839    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730666    5.935320   14.211729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016624    8.174558   14.193687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299457    5.945088   14.202016    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582142    8.178265   14.193295    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586002    6.709608   16.292114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289978    8.943746   16.300258    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013791    6.708961   16.286628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283532    1.505141   14.217318    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581585    3.719865   14.192274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148887    4.479368   16.273101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578784    2.249733   16.289624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162330    5.949342   14.191270    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445842    8.174734   14.188231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726638    8.926856   16.279756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440154    6.700738   16.286851    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156769    8.930898   16.279171    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291319    1.238283   20.079689    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200865    2.113890   19.046575    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864909    2.095530   20.827966    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006028    4.065926   19.537544    ( 0.0000,  0.0000,  0.0000)
  52 H      4.042159    3.586127   18.004956    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796666    3.547237   20.053545    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007797    4.721236   19.040343    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515466    1.265524   20.736930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.348605    3.182624   19.962887    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432099    5.797161   20.829109    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690515    6.490155   20.951103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816200    8.667342   20.060273    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000962    8.745554   19.022698    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610945    7.839370   20.428655    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970178    8.466553   18.992515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670145    5.544634   20.236510    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525410    7.093628   20.531177    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496767    2.126195   19.994449    ( 0.0000,  0.0000,  0.0000)
  66 O      3.988051    3.926579   19.268530    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093283    8.662359   19.957670    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879335    2.167383   21.003377    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023392    6.650489   21.062336    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832758    8.686501   19.997937    ( 0.0000,  0.0000,  0.0000)
  71 O      1.317498    4.414126   19.933661    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997965    6.263276   20.830781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:59  -4.38   +inf  -266.144408    3             
iter:   2  10:30:04  -5.04  -3.43  -266.142001    3             
iter:   3  10:31:09  -5.28  -3.50  -266.141281    3             
iter:   4  10:32:13  -5.22  -3.62  -266.139465    3             
iter:   5  10:33:18  -5.91  -3.93  -266.139130    3             
iter:   6  10:34:23  -5.96  -4.09  -266.139099    2             
iter:   7  10:35:28  -6.29  -4.27  -266.139226    2             
iter:   8  10:36:33  -6.80  -4.22  -266.139143    2             
iter:   9  10:37:38  -6.23  -4.35  -266.139053    2             
iter:  10  10:38:42  -7.46  -4.57  -266.139054    2             

Converged after 10 iterations.

Dipole moment: (36.137617, 25.057653, -0.435439) |e|*Ang

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

Kinetic:       -620.730848
Potential:     +465.463108
External:        +0.000000
XC:            -121.557087
Entropy (-ST):   -0.550522
Local:          +10.961034
--------------------------
Free energy:   -266.414315
Extrapolated:  -266.139054

Fermi level: -2.67302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.94157    0.23404
  0   295     -2.86858    0.21901
  0   296     -2.84144    0.21087
  0   297     -2.70728    0.14621

  1   294     -3.00457    0.24124
  1   295     -2.95075    0.23536
  1   296     -2.91045    0.22871
  1   297     -2.78596    0.18893


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00476    0.04203
  1 Cu    0.00289   -0.00189    0.04718
  2 Cu   -0.00275   -0.00206    0.04249
  3 Cu    0.00290   -0.00099    0.04846
  4 Cu    0.00122    0.00213    0.00149
  5 Cu    0.00402    0.02505   -0.01526
  6 Cu   -0.00340   -0.00353   -0.01152
  7 Cu    0.00120    0.02208    0.00387
  8 Cu   -0.00919   -0.00398   -0.00463
  9 Cu   -0.00183   -0.00224   -0.00055
 10 Cu   -0.00130   -0.00092   -0.00099
 11 Cu   -0.00260   -0.00187    0.00811
 12 Cu   -0.01550   -0.01063    0.01154
 13 Cu    0.03501   -0.05163   -0.08508
 14 Cu   -0.01281    0.03431   -0.12538
 15 Cu    0.00163   -0.00450   -0.01948
 16 Cu   -0.00167    0.00264    0.04686
 17 Cu    0.00272    0.00395    0.03838
 18 Cu   -0.00001    0.00172    0.04519
 19 Cu    0.00302   -0.00105    0.04255
 20 Cu   -0.00525    0.00090   -0.01528
 21 Cu   -0.00710    0.02002   -0.00351
 22 Cu   -0.00904    0.01773   -0.01815
 23 Cu   -0.00075    0.01162   -0.01767
 24 Cu    0.00007   -0.00134    0.00344
 25 Cu    0.00243    0.00055   -0.00272
 26 Cu   -0.00179    0.00051    0.00335
 27 Cu    0.00014   -0.00810    0.00750
 28 Cu    0.00290   -0.00752    0.01061
 29 Cu   -0.00653   -0.01340    0.00992
 30 Cu    0.00583    0.00210    0.04595
 31 Cu   -0.00382   -0.00461    0.03664
 32 Cu   -0.01402    0.03258    0.03843
 33 Cu   -0.00524    0.01316   -0.03218
 34 Cu    0.01157   -0.00715   -0.01410
 35 Cu    0.00344    0.00037   -0.00187
 36 Cu    0.01699   -0.00628    0.02162
 37 Cu   -0.00481    0.00155    0.01735
 38 Cu    0.00360    0.00733    0.04188
 39 Cu   -0.00428   -0.00010    0.04471
 40 Cu   -0.00745    0.01537   -0.02801
 41 Cu    0.00438   -0.01072   -0.00556
 42 Cu    0.01131    0.01717   -0.02202
 43 Cu   -0.00257   -0.00024   -0.00011
 44 Cu    0.00049   -0.00221    0.00466
 45 Cu   -0.00024    0.00714    0.01677
 46 Cu    0.00372   -0.00717    0.01524
 47 Cu   -0.00156   -0.00198    0.00888
 48 H    -0.00718   -0.00077    0.00048
 49 H     0.02273    0.00249   -0.02019
 50 H    -0.01135    0.02401   -0.02143
 51 H    -0.05436   -0.02644   -0.21132
 52 H    -0.08730    0.26976    1.16888
 53 H     0.03406   -0.00708   -0.01450
 54 H     0.03747   -0.01432   -0.01126
 55 H    -0.01863    0.03437   -0.01720
 56 H     0.12755   -0.21821   -0.11465
 57 H     0.00533   -0.02599   -0.01163
 58 H     0.02136   -0.02418   -0.00274
 59 H     0.00633   -0.00375   -0.00084
 60 H     0.00480   -0.00723   -0.01164
 61 H     0.01465    0.01738   -0.01331
 62 H     0.00514    0.00411   -0.00847
 63 H     0.03215    0.03995   -0.05649
 64 H     0.00532   -0.01047   -0.00813
 65 O    -0.02154    0.00214    0.01098
 66 O    -0.04682   -0.28133   -0.43512
 67 O     0.00303    0.00349    0.00581
 68 O    -0.03736    0.08707   -0.10653
 69 O    -0.00461   -0.03273    0.01849
 70 O     0.01361    0.01712    0.01577
 71 O     0.08727   -0.03943   -0.03090
 72 O    -0.03583    0.01681    0.04284

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   |                  |  
 |    |    CuH   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     1.167636    1.503729   14.201868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447386    3.721154   14.195530    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733728    1.503025   14.209295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016809    3.718633   14.202172    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303483    4.477889   16.302252    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986399    2.286314   16.406774    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731236    4.451254   16.344164    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440662    2.255572   16.329142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730650    5.934927   14.212226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016593    8.174500   14.193651    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299377    5.945054   14.202015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582103    8.178302   14.193215    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585954    6.709662   16.292004    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289828    8.943920   16.300120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013682    6.708848   16.286613    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283289    1.505259   14.217564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581503    3.719854   14.192270    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148981    4.479422   16.272967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578668    2.249709   16.289476    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162375    5.949335   14.191219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445833    8.174685   14.188182    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726637    8.926871   16.279554    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440248    6.700481   16.286771    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156719    8.930888   16.279004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291576    1.238042   20.079678    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200655    2.113541   19.046589    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865195    2.093801   20.830847    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008887    4.066344   19.536704    ( 0.0000,  0.0000,  0.0000)
  52 H      4.043364    3.589457   18.007593    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796718    3.547041   20.053592    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007969    4.720990   19.040424    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517003    1.264938   20.739944    ( 0.0000,  0.0000,  0.0000)
  56 H      4.348569    3.186041   19.960362    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432169    5.796603   20.829123    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690779    6.489501   20.951176    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816237    8.667019   20.060362    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000844    8.745345   19.022605    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610857    7.838836   20.428820    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970007    8.465920   18.992677    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670136    5.543692   20.236656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525556    7.092458   20.531265    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497241    2.126327   19.994329    ( 0.0000,  0.0000,  0.0000)
  66 O      3.987966    3.926160   19.263260    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093051    8.661924   19.957859    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880851    2.164723   21.012366    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023382    6.649911   21.062089    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832857    8.685970   19.997774    ( 0.0000,  0.0000,  0.0000)
  71 O      1.317502    4.414187   19.934064    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997922    6.261931   20.830640    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:40:26  -4.53   +inf  -266.144862    3             
iter:   2  10:41:31  -5.68  -3.62  -266.143946    3             
iter:   3  10:42:36  -5.56  -3.83  -266.143651    3             
iter:   4  10:43:40  -5.42  -3.65  -266.142852    3             
iter:   5  10:44:45  -6.10  -4.00  -266.142569    3             
iter:   6  10:45:50  -6.01  -4.19  -266.142541    2             
iter:   7  10:46:55  -6.49  -4.36  -266.142625    2             
iter:   8  10:48:00  -7.54  -4.32  -266.142580    2             

Converged after 8 iterations.

Dipole moment: (36.143587, 25.047875, -0.436757) |e|*Ang

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

Kinetic:       -620.946638
Potential:     +465.652018
External:        +0.000000
XC:            -121.536240
Entropy (-ST):   -0.550451
Local:          +10.963505
--------------------------
Free energy:   -266.417805
Extrapolated:  -266.142580

Fermi level: -2.67272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.94106    0.23401
  0   295     -2.86846    0.21906
  0   296     -2.84143    0.21096
  0   297     -2.70700    0.14622

  1   294     -3.00383    0.24120
  1   295     -2.95054    0.23537
  1   296     -2.91020    0.22872
  1   297     -2.78568    0.18894


No gap

Forces in eV/Ang:
  0 Cu   -0.00169    0.00395    0.04708
  1 Cu    0.00294   -0.00305    0.05133
  2 Cu   -0.00291   -0.00316    0.04790
  3 Cu    0.00273   -0.00216    0.05276
  4 Cu    0.00116    0.00110    0.00234
  5 Cu    0.00354    0.02307   -0.01500
  6 Cu   -0.00344   -0.00412   -0.01103
  7 Cu    0.00130    0.02024    0.00428
  8 Cu   -0.00846   -0.00357   -0.00802
  9 Cu   -0.00069   -0.00389    0.00243
 10 Cu   -0.00176    0.00091   -0.00057
 11 Cu   -0.00340   -0.00257    0.01285
 12 Cu   -0.01636   -0.01386    0.01720
 13 Cu    0.03978   -0.05691   -0.09048
 14 Cu   -0.01668    0.04705   -0.15380
 15 Cu    0.00142   -0.00399   -0.01792
 16 Cu   -0.00108    0.00365    0.05120
 17 Cu    0.00297    0.00498    0.04369
 18 Cu   -0.00014    0.00240    0.04936
 19 Cu    0.00354    0.00004    0.04753
 20 Cu   -0.00396    0.00158   -0.01614
 21 Cu   -0.00632    0.02160   -0.00262
 22 Cu   -0.00906    0.02011   -0.01890
 23 Cu    0.00018    0.01167   -0.02031
 24 Cu   -0.00032   -0.00191   -0.00102
 25 Cu    0.00311   -0.00019   -0.00530
 26 Cu   -0.00182   -0.00001   -0.00273
 27 Cu   -0.00082   -0.01349    0.01166
 28 Cu    0.00053   -0.00520    0.01670
 29 Cu   -0.00688   -0.01824    0.01510
 30 Cu    0.00624    0.00109    0.05111
 31 Cu   -0.00368   -0.00541    0.04134
 32 Cu   -0.01370    0.03035    0.03798
 33 Cu   -0.00516    0.01239   -0.03226
 34 Cu    0.01132   -0.00636   -0.01808
 35 Cu    0.00329    0.00159   -0.00230
 36 Cu    0.01800   -0.01014    0.02900
 37 Cu   -0.00590    0.00722    0.02705
 38 Cu    0.00317    0.00837    0.04618
 39 Cu   -0.00504    0.00107    0.04965
 40 Cu   -0.00852    0.01640   -0.02886
 41 Cu    0.00410   -0.00992   -0.00560
 42 Cu    0.01053    0.01897   -0.02169
 43 Cu   -0.00405   -0.00038   -0.00337
 44 Cu    0.00092   -0.00205   -0.00002
 45 Cu   -0.00004    0.01225    0.02392
 46 Cu    0.00511   -0.01079    0.02048
 47 Cu    0.00078    0.00063    0.01404
 48 H    -0.01046    0.00547   -0.00044
 49 H     0.02465    0.00260   -0.01762
 50 H    -0.00386    0.02322   -0.00923
 51 H    -0.12422   -0.01464   -0.21787
 52 H    -0.09182    0.25752    1.18090
 53 H     0.03597   -0.00550   -0.01381
 54 H     0.03984   -0.01549   -0.00694
 55 H    -0.02241    0.02688   -0.00572
 56 H     0.13607   -0.22488   -0.12598
 57 H     0.00646   -0.02952   -0.01265
 58 H     0.01731   -0.02655   -0.00349
 59 H     0.01045   -0.00378   -0.00159
 60 H     0.00495   -0.00745   -0.01536
 61 H     0.01477    0.01851   -0.01364
 62 H     0.00546    0.00448   -0.00583
 63 H     0.03028    0.03608   -0.06527
 64 H     0.00293   -0.00939   -0.01020
 65 O    -0.02413   -0.00335    0.00745
 66 O     0.01619   -0.31675   -0.43894
 67 O     0.00407    0.00245    0.00293
 68 O    -0.04014    0.09824   -0.15402
 69 O    -0.00261   -0.03217    0.02266
 70 O     0.01115    0.01731    0.01857
 71 O     0.09174   -0.04183   -0.03586
 72 O    -0.03483    0.01928    0.05221

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   |                  |  
 |    |    CuH   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     1.167679    1.503791   14.201837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447609    3.721232   14.195865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733769    1.503148   14.209461    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016613    3.718651   14.202581    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303287    4.477890   16.302548    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986287    2.286482   16.408055    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731237    4.451035   16.345439    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440517    2.255546   16.329375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730650    5.934526   14.212713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016551    8.174417   14.193554    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299317    5.945006   14.201979    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582052    8.178341   14.193058    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585879    6.709610   16.292005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289617    8.944143   16.300141    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013531    6.708590   16.286757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283063    1.505380   14.217737    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581416    3.719865   14.192256    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149155    4.479394   16.273059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578502    2.249792   16.289585    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162374    5.949325   14.191116    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445830    8.174623   14.188074    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726634    8.927015   16.279552    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440396    6.700092   16.286853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156703    8.930911   16.278966    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291777    1.237872   20.079642    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200527    2.113152   19.046563    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865663    2.091977   20.834185    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009720    4.067240   19.535102    ( 0.0000,  0.0000,  0.0000)
  52 H      4.044787    3.591833   18.010070    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796991    3.546910   20.053585    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008377    4.720601   19.040631    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518520    1.264167   20.743428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.349816    3.188141   19.957876    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432308    5.795750   20.829047    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691044    6.488599   20.951223    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816356    8.666627   20.060446    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000731    8.745065   19.022355    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610779    7.838234   20.428977    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969825    8.465193   18.992856    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670093    5.542437   20.236331    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525767    7.090987   20.531350    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497634    2.126323   19.994155    ( 0.0000,  0.0000,  0.0000)
  66 O      3.989169    3.925995   19.259317    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092831    8.661425   19.958017    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882194    2.162669   21.018930    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023400    6.649177   21.061992    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832970    8.685481   19.997722    ( 0.0000,  0.0000,  0.0000)
  71 O      1.317812    4.413957   19.934178    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997858    6.261007   20.830986    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:51:49  -4.51   +inf  -266.149494    3             
iter:   2  10:52:54  -5.26  -3.47  -266.147851    3             
iter:   3  10:53:58  -5.81  -3.71  -266.146567    2             
iter:   4  10:55:03  -5.31  -3.83  -266.146217    3             
iter:   5  10:56:08  -6.00  -4.05  -266.146088    3             
iter:   6  10:57:13  -6.25  -4.25  -266.145958    2             
iter:   7  10:58:18  -6.14  -4.42  -266.146020    2             
iter:   8  10:59:23  -7.14  -4.44  -266.145977    2             
iter:   9  11:00:27  -6.53  -4.45  -266.145923    2             
iter:  10  11:01:32  -7.86  -4.81  -266.145919    2             

Converged after 10 iterations.

Dipole moment: (36.154848, 25.025231, -0.432905) |e|*Ang

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

Kinetic:       -620.695873
Potential:     +465.414537
External:        +0.000000
XC:            -121.541556
Entropy (-ST):   -0.550519
Local:          +10.952233
--------------------------
Free energy:   -266.421178
Extrapolated:  -266.145919

Fermi level: -2.67057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.93891    0.23401
  0   295     -2.86674    0.21918
  0   296     -2.83959    0.21106
  0   297     -2.70500    0.14631

  1   294     -3.00141    0.24118
  1   295     -2.94850    0.23539
  1   296     -2.90826    0.22876
  1   297     -2.78350    0.18893


No gap

Forces in eV/Ang:
  0 Cu   -0.00145    0.00416    0.04096
  1 Cu    0.00301   -0.00230    0.04587
  2 Cu   -0.00280   -0.00247    0.04137
  3 Cu    0.00273   -0.00138    0.04730
  4 Cu    0.00135    0.00237    0.00188
  5 Cu    0.00419    0.02481   -0.01619
  6 Cu   -0.00409   -0.00353   -0.01110
  7 Cu    0.00109    0.02186    0.00335
  8 Cu   -0.01052   -0.00342   -0.00517
  9 Cu   -0.00393   -0.00433   -0.00122
 10 Cu   -0.00189   -0.00089   -0.00083
 11 Cu   -0.00113   -0.00325    0.00892
 12 Cu   -0.01258   -0.01192    0.00913
 13 Cu    0.04245   -0.06156   -0.10208
 14 Cu   -0.01830    0.05050   -0.16495
 15 Cu   -0.00117   -0.00739   -0.02535
 16 Cu   -0.00139    0.00297    0.04572
 17 Cu    0.00274    0.00432    0.03716
 18 Cu   -0.00002    0.00203    0.04422
 19 Cu    0.00305   -0.00047    0.04157
 20 Cu   -0.00534    0.00091   -0.01784
 21 Cu   -0.00762    0.02000   -0.00283
 22 Cu   -0.00909    0.01810   -0.01998
 23 Cu   -0.00040    0.01505   -0.02313
 24 Cu   -0.00055   -0.00202    0.00336
 25 Cu    0.00381    0.00032   -0.00330
 26 Cu   -0.00204    0.00077    0.00404
 27 Cu    0.00026   -0.00879    0.00496
 28 Cu    0.00347   -0.00913    0.00936
 29 Cu   -0.00477   -0.01235    0.00921
 30 Cu    0.00589    0.00165    0.04487
 31 Cu   -0.00375   -0.00490    0.03578
 32 Cu   -0.01421    0.03272    0.03674
 33 Cu   -0.00471    0.01338   -0.03222
 34 Cu    0.01350   -0.00711   -0.01672
 35 Cu    0.00421    0.00110   -0.00155
 36 Cu    0.01466   -0.00795    0.02043
 37 Cu   -0.00483    0.00344    0.01640
 38 Cu    0.00335    0.00761    0.04079
 39 Cu   -0.00433    0.00043    0.04376
 40 Cu   -0.00750    0.01560   -0.03072
 41 Cu    0.00438   -0.01169   -0.00602
 42 Cu    0.01184    0.01735   -0.02176
 43 Cu   -0.00422   -0.00044   -0.00066
 44 Cu    0.00133   -0.00275    0.00487
 45 Cu   -0.00074    0.00771    0.01619
 46 Cu    0.00185   -0.00470    0.01463
 47 Cu   -0.00154   -0.00245    0.00695
 48 H    -0.01121    0.00730   -0.00116
 49 H     0.02539    0.00261   -0.01815
 50 H     0.00778    0.02720   -0.00921
 51 H    -0.11186   -0.01810   -0.23142
 52 H    -0.09424    0.24885    1.18708
 53 H     0.03490   -0.01316   -0.01244
 54 H     0.03816   -0.01109   -0.01585
 55 H    -0.03267    0.01690   -0.00843
 56 H     0.13896   -0.23598   -0.12378
 57 H     0.00346   -0.02208   -0.01059
 58 H     0.01128   -0.02663   -0.00397
 59 H     0.01230   -0.00385   -0.00204
 60 H     0.00396   -0.00796   -0.00868
 61 H     0.01609    0.02202   -0.01515
 62 H     0.00588    0.00536   -0.00621
 63 H     0.04332    0.06458   -0.04627
 64 H    -0.00744    0.00980   -0.01669
 65 O    -0.02358   -0.00707    0.01093
 66 O    -0.01025   -0.30696   -0.42229
 67 O     0.00359    0.00044    0.00365
 68 O    -0.05300    0.13281   -0.21363
 69 O     0.00990   -0.03926    0.02229
 70 O     0.01130    0.01880    0.01389
 71 O     0.11017   -0.04118   -0.03162
 72 O    -0.03638   -0.02352    0.03774

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   |                  |  
 |    |    CuH   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     1.167651    1.503840   14.201795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447788    3.721262   14.196222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733796    1.503266   14.209651    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016436    3.718635   14.203035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303133    4.477866   16.302839    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986449    2.286258   16.408754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730987    4.451551   16.345188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440242    2.255391   16.329378    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730653    5.934218   14.213093    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016498    8.174317   14.193487    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299292    5.944958   14.201955    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581988    8.178389   14.192963    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585801    6.709538   16.292000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289417    8.944322   16.300185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013384    6.708317   16.286937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282911    1.505473   14.217852    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581345    3.719884   14.192253    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149335    4.479325   16.273211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578320    2.249899   16.289746    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162326    5.949313   14.191024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445838    8.174545   14.188007    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726613    8.927190   16.279609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440523    6.699711   16.286984    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156675    8.930906   16.278935    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291896    1.237785   20.079578    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200529    2.112745   19.046490    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866466    2.090279   20.837574    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008945    4.068369   19.532686    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046377    3.593050   18.012516    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797494    3.546669   20.053510    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009022    4.720133   19.040744    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519724    1.263137   20.746905    ( 0.0000,  0.0000,  0.0000)
  56 H      4.352263    3.188581   19.955688    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432471    5.794701   20.828893    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691217    6.487430   20.951232    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816590    8.666168   20.060518    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000629    8.744707   19.022061    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610751    7.837629   20.429087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969657    8.464411   18.993035    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670255    5.541372   20.235852    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525887    7.089589   20.531330    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497950    2.126109   19.993997    ( 0.0000,  0.0000,  0.0000)
  66 O      3.991181    3.926099   19.257132    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092630    8.660839   19.958153    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883074    2.161882   21.021643    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023232    6.648125   21.062026    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833110    8.685082   19.997707    ( 0.0000,  0.0000,  0.0000)
  71 O      1.318736    4.413454   19.934049    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997746    6.259792   20.831518    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:03:16  -5.06   +inf  -266.150725    3             
iter:   2  11:04:21  -6.13  -3.93  -266.150502    2             
iter:   3  11:05:26  -6.54  -3.97  -266.150481    2             
iter:   4  11:06:31  -5.84  -4.06  -266.150282    2             
iter:   5  11:07:36  -6.56  -4.26  -266.150237    2             
iter:   6  11:08:41  -6.75  -4.54  -266.150250    2             
iter:   7  11:09:46  -7.37  -4.67  -266.150243    2             
iter:   8  11:10:51  -7.74  -4.84  -266.150245    2             

Converged after 8 iterations.

Dipole moment: (36.154945, 24.999617, -0.430232) |e|*Ang

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

Kinetic:       -620.996518
Potential:     +465.659428
External:        +0.000000
XC:            -121.484068
Entropy (-ST):   -0.550474
Local:          +10.946150
--------------------------
Free energy:   -266.425482
Extrapolated:  -266.150245

Fermi level: -2.66771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.93563    0.23395
  0   295     -2.86420    0.21926
  0   296     -2.83700    0.21115
  0   297     -2.70219    0.14634

  1   294     -2.99797    0.24113
  1   295     -2.94571    0.23540
  1   296     -2.90554    0.22879
  1   297     -2.78081    0.18900


No gap

Forces in eV/Ang:
  0 Cu   -0.00136    0.00445    0.04258
  1 Cu    0.00289   -0.00209    0.04719
  2 Cu   -0.00265   -0.00207    0.04303
  3 Cu    0.00289   -0.00110    0.04865
  4 Cu    0.00135    0.00238    0.00299
  5 Cu    0.00426    0.02485   -0.01466
  6 Cu   -0.00455   -0.00344   -0.00976
  7 Cu    0.00096    0.02192    0.00484
  8 Cu   -0.01119   -0.00438   -0.00464
  9 Cu   -0.00596   -0.00531   -0.00258
 10 Cu   -0.00239   -0.00219   -0.00054
 11 Cu    0.00036   -0.00376    0.00883
 12 Cu   -0.01237   -0.01201    0.01103
 13 Cu    0.04117   -0.06047   -0.10337
 14 Cu   -0.01711    0.04757   -0.16266
 15 Cu    0.00029   -0.00677   -0.02281
 16 Cu   -0.00142    0.00262    0.04712
 17 Cu    0.00273    0.00402    0.03881
 18 Cu   -0.00001    0.00164    0.04567
 19 Cu    0.00296   -0.00067    0.04313
 20 Cu   -0.00511    0.00101   -0.01674
 21 Cu   -0.00767    0.01960   -0.00131
 22 Cu   -0.00906    0.01813   -0.01930
 23 Cu   -0.00040    0.01837   -0.02601
 24 Cu   -0.00042   -0.00204    0.00486
 25 Cu    0.00439    0.00102   -0.00237
 26 Cu   -0.00192    0.00065    0.00573
 27 Cu    0.00018   -0.00821    0.00644
 28 Cu    0.00446   -0.01116    0.01090
 29 Cu   -0.00359   -0.01031    0.01146
 30 Cu    0.00566    0.00202    0.04651
 31 Cu   -0.00378   -0.00449    0.03744
 32 Cu   -0.01424    0.03266    0.03770
 33 Cu   -0.00428    0.01353   -0.03102
 34 Cu    0.01480   -0.00830   -0.01695
 35 Cu    0.00472    0.00132   -0.00071
 36 Cu    0.01312   -0.00803    0.02312
 37 Cu   -0.00437    0.00311    0.01797
 38 Cu    0.00337    0.00728    0.04230
 39 Cu   -0.00422    0.00018    0.04536
 40 Cu   -0.00769    0.01581   -0.02948
 41 Cu    0.00426   -0.01195   -0.00445
 42 Cu    0.01182    0.01708   -0.02024
 43 Cu   -0.00477    0.00026    0.00031
 44 Cu    0.00111   -0.00269    0.00658
 45 Cu   -0.00106    0.00646    0.01809
 46 Cu    0.00056   -0.00163    0.01692
 47 Cu   -0.00201   -0.00336    0.00817
 48 H    -0.00790    0.00253   -0.00145
 49 H     0.02523    0.00247   -0.01846
 50 H     0.01207    0.03029   -0.01041
 51 H    -0.04257   -0.03408   -0.24445
 52 H    -0.09264    0.24944    1.20361
 53 H     0.03608   -0.01913   -0.01207
 54 H     0.03640   -0.00769   -0.02370
 55 H    -0.03750    0.01643   -0.01168
 56 H     0.13045   -0.23912   -0.12090
 57 H     0.00285   -0.01871   -0.00926
 58 H     0.01280   -0.02617   -0.00329
 59 H     0.01112   -0.00424   -0.00183
 60 H     0.00321   -0.00802    0.00062
 61 H     0.01745    0.02391   -0.01622
 62 H     0.00599    0.00545   -0.00723
 63 H     0.05211    0.07943   -0.03452
 64 H    -0.00899    0.01567   -0.01693
 65 O    -0.02468   -0.00096    0.01292
 66 O    -0.08384   -0.30261   -0.43427
 67 O     0.00395   -0.00127    0.00450
 68 O    -0.05395    0.13487   -0.22685
 69 O     0.00744   -0.04505    0.02142
 70 O     0.01450    0.01730    0.00685
 71 O     0.12323   -0.04287   -0.03177
 72 O    -0.04311   -0.03963    0.02380

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   |                  |  
 |    |    CuH   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     1.167525    1.503851   14.201751    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447879    3.721223   14.196577    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733796    1.503348   14.209872    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016307    3.718570   14.203534    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303016    4.477811   16.303159    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986861    2.285649   16.408816    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730493    4.452784   16.343359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439844    2.255102   16.329153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730658    5.934073   14.213306    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016433    8.174199   14.193486    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299312    5.944918   14.201968    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581910    8.178440   14.192971    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585717    6.709451   16.292007    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289243    8.944409   16.300268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013256    6.708070   16.287187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282861    1.505511   14.217903    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581294    3.719915   14.192284    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149492    4.479206   16.273462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578130    2.250019   16.289979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162213    5.949312   14.190969    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445847    8.174451   14.188023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726559    8.927371   16.279756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440598    6.699395   16.287201    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156617    8.930845   16.278926    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291999    1.237655   20.079481    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200699    2.112291   19.046346    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867750    2.088728   20.840937    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008040    4.069370   19.529121    ( 0.0000,  0.0000,  0.0000)
  52 H      4.048402    3.593054   18.015192    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798350    3.546111   20.053315    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009997    4.719566   19.040553    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520524    1.261784   20.750236    ( 0.0000,  0.0000,  0.0000)
  56 H      4.355959    3.187107   19.953921    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432689    5.793318   20.828625    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691363    6.485819   20.951212    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816973    8.665577   20.060591    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000540    8.744221   19.021828    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610816    7.836975   20.429128    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969497    8.463495   18.993203    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670805    5.540608   20.235334    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525933    7.088218   20.531217    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498209    2.125756   19.993896    ( 0.0000,  0.0000,  0.0000)
  66 O      3.992778    3.926535   19.256630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092458    8.660050   19.958306    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883497    2.162416   21.019966    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022944    6.646485   21.062184    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833317    8.684697   19.997675    ( 0.0000,  0.0000,  0.0000)
  71 O      1.320680    4.412577   19.933592    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997460    6.257984   20.832032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:14:39  -4.80   +inf  -266.157433    3             
iter:   2  11:15:44  -5.33  -3.60  -266.157281    2             
iter:   3  11:16:49  -6.15  -3.68  -266.156277    2             
iter:   4  11:17:54  -5.52  -4.10  -266.156397    2             
iter:   5  11:18:59  -6.57  -4.24  -266.156255    2             
iter:   6  11:20:04  -6.35  -4.32  -266.156183    2             
iter:   7  11:21:08  -7.19  -4.67  -266.156152    2             
iter:   8  11:22:13  -7.74  -4.77  -266.156144    2             

Converged after 8 iterations.

Dipole moment: (36.150508, 24.973642, -0.422286) |e|*Ang

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

Kinetic:       -620.964530
Potential:     +465.604610
External:        +0.000000
XC:            -121.465366
Entropy (-ST):   -0.550553
Local:          +10.944418
--------------------------
Free energy:   -266.431420
Extrapolated:  -266.156144

Fermi level: -2.66199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.92951    0.23389
  0   295     -2.85883    0.21936
  0   296     -2.83156    0.21124
  0   297     -2.69657    0.14640

  1   294     -2.99166    0.24108
  1   295     -2.93997    0.23539
  1   296     -2.89994    0.22881
  1   297     -2.77516    0.18904


No gap

Forces in eV/Ang:
  0 Cu   -0.00135    0.00448    0.04046
  1 Cu    0.00313   -0.00272    0.04534
  2 Cu   -0.00285   -0.00186    0.04092
  3 Cu    0.00257   -0.00177    0.04672
  4 Cu    0.00157    0.00205    0.00362
  5 Cu    0.00452    0.02528   -0.01539
  6 Cu   -0.00508   -0.00405   -0.00944
  7 Cu    0.00079    0.02237    0.00436
  8 Cu   -0.01145   -0.00427   -0.00489
  9 Cu   -0.00859   -0.00689   -0.00793
 10 Cu   -0.00246   -0.00358   -0.00304
 11 Cu    0.00265   -0.00528    0.00358
 12 Cu   -0.01081   -0.01274    0.00699
 13 Cu    0.03715   -0.05688   -0.10810
 14 Cu   -0.01365    0.03659   -0.15984
 15 Cu    0.00295   -0.00634   -0.02518
 16 Cu   -0.00117    0.00231    0.04486
 17 Cu    0.00273    0.00476    0.03647
 18 Cu   -0.00000    0.00147    0.04362
 19 Cu    0.00300    0.00023    0.04085
 20 Cu   -0.00564    0.00175   -0.01826
 21 Cu   -0.00811    0.01884   -0.00108
 22 Cu   -0.00919    0.01755   -0.02038
 23 Cu   -0.00057    0.02189   -0.03169
 24 Cu   -0.00086   -0.00069    0.00531
 25 Cu    0.00405    0.00083   -0.00248
 26 Cu   -0.00201    0.00144    0.00625
 27 Cu    0.00085   -0.00660    0.00417
 28 Cu    0.00570   -0.01297    0.00790
 29 Cu   -0.00166   -0.00518    0.00725
 30 Cu    0.00585    0.00219    0.04451
 31 Cu   -0.00370   -0.00534    0.03531
 32 Cu   -0.01443    0.03323    0.03600
 33 Cu   -0.00401    0.01292   -0.03108
 34 Cu    0.01528   -0.00861   -0.01833
 35 Cu    0.00488    0.00027   -0.00074
 36 Cu    0.00939   -0.00783    0.01917
 37 Cu   -0.00318    0.00127    0.01338
 38 Cu    0.00312    0.00692    0.03995
 39 Cu   -0.00427    0.00102    0.04319
 40 Cu   -0.00732    0.01662   -0.03123
 41 Cu    0.00434   -0.01164   -0.00511
 42 Cu    0.01233    0.01647   -0.02032
 43 Cu   -0.00421   -0.00018    0.00066
 44 Cu    0.00161   -0.00160    0.00700
 45 Cu   -0.00156    0.00434    0.01430
 46 Cu   -0.00230    0.00403    0.01323
 47 Cu   -0.00253   -0.00388    0.00576
 48 H    -0.00312   -0.00410   -0.00155
 49 H     0.02488    0.00286   -0.01719
 50 H     0.00680    0.03555   -0.01936
 51 H     0.00400   -0.05242   -0.23503
 52 H    -0.09213    0.25916    1.22504
 53 H     0.04376   -0.01454   -0.01359
 54 H     0.03721   -0.00755   -0.02111
 55 H    -0.03868    0.02772   -0.02244
 56 H     0.10513   -0.22940   -0.11776
 57 H     0.00605   -0.02186   -0.01008
 58 H     0.01832   -0.02550   -0.00216
 59 H     0.00691   -0.00472   -0.00139
 60 H     0.00404   -0.00697    0.00530
 61 H     0.01812    0.02336   -0.01621
 62 H     0.00610    0.00594   -0.00866
 63 H     0.04766    0.06564   -0.04460
 64 H    -0.00066    0.00536   -0.01076
 65 O    -0.02516    0.00760    0.01510
 66 O    -0.11846   -0.30801   -0.44115
 67 O     0.00491    0.00180    0.00514
 68 O    -0.05076    0.12663   -0.21529
 69 O    -0.00350   -0.04303    0.02014
 70 O     0.02023    0.01556    0.00649
 71 O     0.10827   -0.04811   -0.03708
 72 O    -0.04559   -0.01038    0.02677

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   |                  |  
 |    |    CuH   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     1.167280    1.503810   14.201698    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447789    3.721068   14.196759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733763    1.503342   14.210045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016302    3.718416   14.203901    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302981    4.477702   16.303384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987399    2.284763   16.408029    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729850    4.454434   16.339969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439394    2.254682   16.328585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730653    5.934222   14.213160    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016349    8.174102   14.193578    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299372    5.944885   14.202031    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581818    8.178498   14.193115    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585642    6.709383   16.291967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289142    8.944330   16.300310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013203    6.708006   16.287385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282945    1.505465   14.217847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581271    3.719929   14.192357    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149511    4.479040   16.273691    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577978    2.250087   16.290148    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162046    5.949309   14.190973    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445864    8.174375   14.188150    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726454    8.927483   16.279900    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440530    6.699319   16.287403    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156508    8.930702   16.278880    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292195    1.237259   20.079362    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201088    2.111803   19.046148    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869409    2.087582   20.843567    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008582    4.069562   19.524807    ( 0.0000,  0.0000,  0.0000)
  52 H      4.051052    3.591877   18.018248    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799822    3.545256   20.052893    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011413    4.718847   19.039987    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520747    1.260384   20.752617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.360294    3.183642   19.953021    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433060    5.791398   20.828168    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691593    6.483649   20.951182    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817435    8.664815   20.060684    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000500    8.743599   19.021813    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611017    7.836214   20.429088    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969361    8.462430   18.993322    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671710    5.539836   20.234565    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526099    7.086682   20.531146    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498419    2.125454   19.993927    ( 0.0000,  0.0000,  0.0000)
  66 O      3.993020    3.927155   19.258065    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092367    8.659073   19.958504    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883481    2.164206   21.013562    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022763    6.644157   21.062433    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833716    8.684282   19.997606    ( 0.0000,  0.0000,  0.0000)
  71 O      1.323402    4.411153   19.932614    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996963    6.256140   20.832531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:26:03  -4.57   +inf  -266.165788    2             
iter:   2  11:27:08  -5.14  -3.51  -266.164680    2             
iter:   3  11:28:13  -5.94  -3.60  -266.163559    2             
iter:   4  11:29:18  -5.75  -3.99  -266.163318    3             
iter:   5  11:30:23  -6.42  -4.11  -266.163212    3             
iter:   6  11:31:28  -6.59  -4.21  -266.163204    2             
iter:   7  11:32:33  -6.56  -4.40  -266.163262    3             
iter:   8  11:33:38  -7.48  -4.57  -266.163278    2             

Converged after 8 iterations.

Dipole moment: (36.157667, 24.951757, -0.415802) |e|*Ang

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

Kinetic:       -621.450358
Potential:     +466.035045
External:        +0.000000
XC:            -121.419106
Entropy (-ST):   -0.550452
Local:          +10.946367
--------------------------
Free energy:   -266.438504
Extrapolated:  -266.163278

Fermi level: -2.65611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.92289    0.23378
  0   295     -2.85314    0.21941
  0   296     -2.82574    0.21126
  0   297     -2.69057    0.14633

  1   294     -2.98500    0.24101
  1   295     -2.93416    0.23540
  1   296     -2.89416    0.22883
  1   297     -2.76949    0.18914


No gap

Forces in eV/Ang:
  0 Cu   -0.00110    0.00448    0.04230
  1 Cu    0.00249   -0.00119    0.04763
  2 Cu   -0.00221   -0.00177    0.04274
  3 Cu    0.00344   -0.00003    0.04894
  4 Cu    0.00148    0.00405    0.00505
  5 Cu    0.00484    0.02545   -0.01222
  6 Cu   -0.00568   -0.00193   -0.00750
  7 Cu    0.00038    0.02249    0.00693
  8 Cu   -0.01127   -0.00542   -0.00439
  9 Cu   -0.01019   -0.00433   -0.00952
 10 Cu   -0.00325   -0.00473   -0.00361
 11 Cu    0.00333   -0.00252    0.00174
 12 Cu   -0.01379   -0.01100    0.01634
 13 Cu    0.03036   -0.04706   -0.09484
 14 Cu   -0.00811    0.02478   -0.13116
 15 Cu    0.00680   -0.00200   -0.01486
 16 Cu   -0.00189    0.00236    0.04777
 17 Cu    0.00262    0.00307    0.03901
 18 Cu    0.00003    0.00145    0.04662
 19 Cu    0.00231   -0.00145    0.04315
 20 Cu   -0.00564    0.00013   -0.01438
 21 Cu   -0.00823    0.01792    0.00118
 22 Cu   -0.00905    0.01715   -0.01759
 23 Cu   -0.00139    0.02352   -0.03230
 24 Cu   -0.00020   -0.00243    0.00708
 25 Cu    0.00410    0.00127   -0.00108
 26 Cu   -0.00137   -0.00115    0.00749
 27 Cu    0.00124   -0.00770    0.01178
 28 Cu    0.00668   -0.01611    0.01551
 29 Cu   -0.00232   -0.00546    0.01485
 30 Cu    0.00495    0.00227    0.04638
 31 Cu   -0.00392   -0.00347    0.03781
 32 Cu   -0.01448    0.03305    0.03875
 33 Cu   -0.00337    0.01511   -0.02896
 34 Cu    0.01610   -0.00999   -0.01831
 35 Cu    0.00562    0.00251   -0.00065
 36 Cu    0.01000   -0.00534    0.02622
 37 Cu   -0.00182    0.00122    0.02170
 38 Cu    0.00381    0.00713    0.04298
 39 Cu   -0.00348   -0.00078    0.04542
 40 Cu   -0.00721    0.01491   -0.02679
 41 Cu    0.00415   -0.01315   -0.00244
 42 Cu    0.01218    0.01569   -0.01757
 43 Cu   -0.00351    0.00025    0.00276
 44 Cu    0.00029   -0.00343    0.00883
 45 Cu   -0.00214    0.00097    0.02245
 46 Cu   -0.00243    0.00434    0.02049
 47 Cu   -0.00255   -0.00585    0.01416
 48 H    -0.00353   -0.00145   -0.00172
 49 H     0.02486    0.00418   -0.01188
 50 H    -0.00550    0.04083   -0.03344
 51 H    -0.03938   -0.06032   -0.19488
 52 H    -0.09618    0.28127    1.25326
 53 H     0.05064   -0.00737   -0.01664
 54 H     0.03895   -0.01027   -0.01313
 55 H    -0.03512    0.04660   -0.03748
 56 H     0.06787   -0.20324   -0.11979
 57 H     0.00829   -0.02508   -0.01164
 58 H     0.01777   -0.02688   -0.00195
 59 H     0.00676   -0.00557   -0.00099
 60 H     0.00737   -0.00510   -0.00178
 61 H     0.01775    0.02052   -0.01486
 62 H     0.00673    0.00691   -0.00656
 63 H     0.03975    0.04747   -0.05770
 64 H     0.00298    0.00129   -0.00804
 65 O    -0.01921    0.00068    0.01187
 66 O    -0.00980   -0.35633   -0.52610
 67 O     0.00576    0.00622   -0.00048
 68 O    -0.03984    0.09920   -0.15792
 69 O    -0.00377   -0.04061    0.01794
 70 O     0.01555    0.01351    0.01875
 71 O     0.07607   -0.04457   -0.04475
 72 O    -0.04052    0.01113    0.03565

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   |                  |  
 |    |    CuH   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     1.166927    1.503673   14.201645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447450    3.720869   14.196658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733672    1.503194   14.210119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016463    3.718252   14.203988    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302954    4.477592   16.303723    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987753    2.284017   16.406815    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729298    4.455934   16.336151    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439025    2.254269   16.327928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730610    5.934737   14.212601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016265    8.173996   14.193818    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299462    5.944867   14.202195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581732    8.178471   14.193437    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585589    6.709309   16.292076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289150    8.943974   16.300489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013218    6.708175   16.287685    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283180    1.505289   14.217686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581286    3.719980   14.192480    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149358    4.478908   16.274014    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577923    2.250068   16.290417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161855    5.949314   14.191109    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445839    8.174277   14.188443    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726275    8.927391   16.280231    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440287    6.699545   16.287735    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156338    8.930407   16.279017    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292497    1.236557   20.079242    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201748    2.111320   19.046078    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871054    2.087094   20.844426    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010010    4.068415   19.521497    ( 0.0000,  0.0000,  0.0000)
  52 H      4.054524    3.590010   18.021301    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802198    3.544288   20.052072    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013405    4.717822   19.039159    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520425    1.259540   20.752934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363907    3.179036   19.953400    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433649    5.788747   20.827418    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691854    6.480741   20.951144    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817912    8.663829   20.060835    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000602    8.742851   19.021995    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611354    7.835162   20.429020    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969277    8.461210   18.993482    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672792    5.538518   20.233304    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526485    7.084912   20.531197    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498792    2.125027   19.993992    ( 0.0000,  0.0000,  0.0000)
  66 O      3.995129    3.926611   19.259506    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092394    8.657970   19.958595    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883375    2.166285   21.004211    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022605    6.641028   21.062650    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834256    8.683765   19.997711    ( 0.0000,  0.0000,  0.0000)
  71 O      1.325835    4.409237   19.930874    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996458    6.254612   20.833095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:37:26  -4.35   +inf  -266.175471    3             
iter:   2  11:38:31  -4.76  -3.33  -266.174363    2             
iter:   3  11:39:36  -5.53  -3.43  -266.170685    2             
iter:   4  11:40:41  -5.06  -3.89  -266.170849    3             
iter:   5  11:41:46  -6.16  -4.08  -266.170411    2             
iter:   6  11:42:51  -5.95  -4.19  -266.170266    3             
iter:   7  11:43:56  -6.59  -4.35  -266.170247    3             
iter:   8  11:45:01  -7.31  -4.54  -266.170232    2             
iter:   9  11:46:06  -7.66  -4.59  -266.170222    2             

Converged after 9 iterations.

Dipole moment: (36.162576, 24.953938, -0.402923) |e|*Ang

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

Kinetic:       -620.906553
Potential:     +465.549631
External:        +0.000000
XC:            -121.484670
Entropy (-ST):   -0.550609
Local:          +10.946675
--------------------------
Free energy:   -266.445527
Extrapolated:  -266.170222

Fermi level: -2.64656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.91299    0.23372
  0   295     -2.84390    0.21950
  0   296     -2.81645    0.21135
  0   297     -2.68121    0.14644

  1   294     -2.97484    0.24096
  1   295     -2.92445    0.23538
  1   296     -2.88468    0.22885
  1   297     -2.76013    0.18922


No gap

Forces in eV/Ang:
  0 Cu   -0.00146    0.00360    0.04187
  1 Cu    0.00309   -0.00128    0.04646
  2 Cu   -0.00271   -0.00256    0.04231
  3 Cu    0.00246   -0.00038    0.04766
  4 Cu    0.00177    0.00398    0.00534
  5 Cu    0.00468    0.02480   -0.01397
  6 Cu   -0.00554   -0.00187   -0.00812
  7 Cu    0.00020    0.02208    0.00571
  8 Cu   -0.00955   -0.00411   -0.00590
  9 Cu   -0.00924   -0.00421   -0.01399
 10 Cu   -0.00236   -0.00391   -0.00694
 11 Cu    0.00360   -0.00262   -0.00399
 12 Cu   -0.01179   -0.01241    0.00581
 13 Cu    0.02774   -0.04354   -0.10323
 14 Cu   -0.00460    0.01171   -0.12592
 15 Cu    0.00913   -0.00075   -0.02184
 16 Cu   -0.00098    0.00303    0.04597
 17 Cu    0.00283    0.00318    0.03822
 18 Cu   -0.00010    0.00228    0.04452
 19 Cu    0.00279   -0.00102    0.04224
 20 Cu   -0.00576   -0.00014   -0.01654
 21 Cu   -0.00775    0.01816    0.00064
 22 Cu   -0.00946    0.01759   -0.01933
 23 Cu   -0.00092    0.02184   -0.03564
 24 Cu   -0.00038   -0.00028    0.00350
 25 Cu    0.00245   -0.00067   -0.00345
 26 Cu   -0.00159   -0.00166    0.00260
 27 Cu    0.00131   -0.00897    0.00649
 28 Cu    0.00652   -0.01313    0.00941
 29 Cu   -0.00082   -0.00466    0.00546
 30 Cu    0.00582    0.00151    0.04597
 31 Cu   -0.00356   -0.00401    0.03643
 32 Cu   -0.01430    0.03232    0.03507
 33 Cu   -0.00393    0.01455   -0.03071
 34 Cu    0.01386   -0.00824   -0.01931
 35 Cu    0.00415    0.00171   -0.00119
 36 Cu    0.00680   -0.00564    0.01483
 37 Cu   -0.00227    0.00043    0.01302
 38 Cu    0.00302    0.00765    0.04091
 39 Cu   -0.00416   -0.00030    0.04477
 40 Cu   -0.00720    0.01509   -0.02958
 41 Cu    0.00413   -0.01228   -0.00493
 42 Cu    0.01203    0.01614   -0.01916
 43 Cu   -0.00238   -0.00158    0.00050
 44 Cu    0.00073   -0.00148    0.00428
 45 Cu   -0.00141    0.00261    0.01478
 46 Cu   -0.00420    0.00500    0.01164
 47 Cu   -0.00263   -0.00286    0.00931
 48 H    -0.00661    0.00426   -0.00200
 49 H     0.02338    0.00485   -0.01238
 50 H    -0.01501    0.04389   -0.05099
 51 H    -0.04965   -0.06463   -0.17252
 52 H    -0.09940    0.30060    1.27891
 53 H     0.04131   -0.02305   -0.01898
 54 H     0.03261   -0.00749   -0.03043
 55 H    -0.03188    0.05536   -0.05577
 56 H     0.05332   -0.19348   -0.11703
 57 H     0.00707   -0.02436   -0.01185
 58 H     0.01512   -0.02887   -0.00197
 59 H     0.01039   -0.00669   -0.00077
 60 H     0.01099   -0.00385   -0.01082
 61 H     0.01927    0.02086   -0.01529
 62 H     0.00681    0.00643   -0.01093
 63 H     0.04354    0.05813   -0.04769
 64 H    -0.00430    0.01398   -0.01294
 65 O    -0.01017   -0.01197    0.01775
 66 O     0.01507   -0.36699   -0.56802
 67 O     0.00388    0.00372    0.00715
 68 O    -0.03452    0.08273   -0.07970
 69 O     0.00167   -0.04263    0.01636
 70 O     0.00389    0.01196    0.03208
 71 O     0.09109   -0.02597   -0.02509
 72 O    -0.03781   -0.02046    0.02575

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   |                  |  
 |    |    CuH   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     1.166554    1.503483   14.201522    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446917    3.720663   14.196086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733561    1.502933   14.209947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016784    3.718095   14.203533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302982    4.477447   16.303799    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987687    2.283740   16.405158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729084    4.456475   16.332831    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438846    2.253940   16.326977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730534    5.935509   14.211564    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016178    8.173960   14.194059    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299502    5.944792   14.202374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581651    8.178318   14.193730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585552    6.709176   16.292150    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289246    8.943461   16.300578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013343    6.708612   16.287720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283445    1.505055   14.217411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581273    3.720032   14.192621    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148902    4.478818   16.273972    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577953    2.249911   16.290444    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161704    5.949260   14.191288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445777    8.174231   14.188714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726052    8.927125   16.280440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439815    6.700078   16.287842    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156104    8.930063   16.279171    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292779    1.235698   20.079147    ( 0.0000,  0.0000,  0.0000)
  49 H      7.202666    2.110855   19.046159    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872209    2.087334   20.842437    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012248    4.065637   19.520733    ( 0.0000,  0.0000,  0.0000)
  52 H      4.058986    3.588493   18.024483    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805146    3.542690   20.050720    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015820    4.716483   19.037458    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519815    1.259720   20.750109    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365909    3.174208   19.955329    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434437    5.785255   20.826300    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692112    6.476930   20.951107    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818489    8.662569   20.061081    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000984    8.741988   19.022003    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611862    7.833694   20.428961    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969250    8.459774   18.993583    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674066    5.536710   20.231866    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526955    7.083118   20.531276    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499714    2.123976   19.994253    ( 0.0000,  0.0000,  0.0000)
  66 O      4.000686    3.924216   19.259241    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092479    8.656609   19.958859    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883542    2.167445   20.995973    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022302    6.636959   21.062698    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834537    8.683046   19.998544    ( 0.0000,  0.0000,  0.0000)
  71 O      1.328189    4.407521   19.929067    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996139    6.252469   20.833364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:48:51  -4.44   +inf  -266.179493    3             
iter:   2  11:49:56  -5.83  -3.76  -266.178855    2             
iter:   3  11:51:01  -5.43  -3.88  -266.178547    2             
iter:   4  11:52:06  -5.57  -3.86  -266.178468    3             
iter:   5  11:53:11  -6.16  -3.88  -266.178157    3             
iter:   6  11:54:16  -6.01  -4.18  -266.178080    2             
iter:   7  11:55:21  -6.01  -4.38  -266.178213    3             
iter:   8  11:56:25  -7.14  -4.43  -266.178210    2             
iter:   9  11:57:30  -6.20  -4.44  -266.178080    2             
iter:  10  11:58:35  -7.48  -4.84  -266.178078    2             

Converged after 10 iterations.

Dipole moment: (36.153979, 24.968256, -0.394335) |e|*Ang

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

Kinetic:       -621.305809
Potential:     +465.895383
External:        +0.000000
XC:            -121.436404
Entropy (-ST):   -0.550561
Local:          +10.944033
--------------------------
Free energy:   -266.453358
Extrapolated:  -266.178078

Fermi level: -2.63982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90551    0.23361
  0   295     -2.83747    0.21957
  0   296     -2.80985    0.21139
  0   297     -2.67458    0.14651

  1   294     -2.96730    0.24089
  1   295     -2.91784    0.23540
  1   296     -2.87801    0.22886
  1   297     -2.75335    0.18920


No gap

Forces in eV/Ang:
  0 Cu   -0.00148    0.00364    0.04202
  1 Cu    0.00304   -0.00185    0.04680
  2 Cu   -0.00262   -0.00257    0.04215
  3 Cu    0.00256   -0.00096    0.04775
  4 Cu    0.00175    0.00310    0.00479
  5 Cu    0.00445    0.02424   -0.01340
  6 Cu   -0.00506   -0.00249   -0.00859
  7 Cu    0.00020    0.02145    0.00602
  8 Cu   -0.00857   -0.00500   -0.00594
  9 Cu   -0.00569   -0.00334   -0.01100
 10 Cu   -0.00216   -0.00289   -0.00597
 11 Cu    0.00042   -0.00187   -0.00125
 12 Cu   -0.01585   -0.01395    0.00929
 13 Cu    0.02920   -0.04397   -0.09832
 14 Cu   -0.00510    0.01181   -0.11501
 15 Cu    0.00986    0.00120   -0.01665
 16 Cu   -0.00091    0.00303    0.04632
 17 Cu    0.00286    0.00365    0.03820
 18 Cu   -0.00008    0.00226    0.04478
 19 Cu    0.00280   -0.00045    0.04231
 20 Cu   -0.00544    0.00043   -0.01556
 21 Cu   -0.00684    0.01844   -0.00006
 22 Cu   -0.00952    0.01804   -0.01894
 23 Cu   -0.00091    0.01798   -0.03045
 24 Cu    0.00059    0.00119    0.00193
 25 Cu    0.00117   -0.00023   -0.00403
 26 Cu   -0.00161   -0.00102    0.00028
 27 Cu    0.00005   -0.01001    0.00992
 28 Cu    0.00520   -0.00857    0.01299
 29 Cu   -0.00378   -0.00963    0.00835
 30 Cu    0.00578    0.00153    0.04590
 31 Cu   -0.00363   -0.00445    0.03692
 32 Cu   -0.01425    0.03126    0.03469
 33 Cu   -0.00451    0.01371   -0.03134
 34 Cu    0.01281   -0.00875   -0.01811
 35 Cu    0.00366    0.00013   -0.00219
 36 Cu    0.01154   -0.00727    0.02016
 37 Cu   -0.00443    0.00027    0.01804
 38 Cu    0.00293    0.00771    0.04116
 39 Cu   -0.00423    0.00031    0.04474
 40 Cu   -0.00761    0.01569   -0.02848
 41 Cu    0.00409   -0.01027   -0.00614
 42 Cu    0.01103    0.01646   -0.01997
 43 Cu   -0.00125   -0.00112   -0.00056
 44 Cu   -0.00021    0.00001    0.00231
 45 Cu    0.00017    0.00615    0.01955
 46 Cu   -0.00009   -0.00041    0.01447
 47 Cu   -0.00260    0.00055    0.01216
 48 H     0.00066   -0.00934    0.00052
 49 H     0.02484    0.00526   -0.00788
 50 H    -0.01649    0.04310   -0.06468
 51 H     0.03777   -0.06721   -0.19912
 52 H    -0.09969    0.31029    1.31443
 53 H     0.03339   -0.03020   -0.02098
 54 H     0.03214   -0.01018   -0.03346
 55 H    -0.03182    0.04410   -0.06874
 56 H     0.07591   -0.20160   -0.12329
 57 H     0.00461   -0.02293   -0.01165
 58 H     0.01702   -0.02942   -0.00188
 59 H    -0.00055   -0.00717    0.00174
 60 H     0.00685   -0.00585    0.02057
 61 H     0.02107    0.02254   -0.01585
 62 H     0.00816    0.00798   -0.00547
 63 H     0.04526    0.06665   -0.04194
 64 H    -0.00462    0.01241   -0.01347
 65 O    -0.02039    0.00671    0.01159
 66 O    -0.11108   -0.35671   -0.58465
 67 O     0.00022   -0.00262    0.00234
 68 O    -0.03627    0.08639   -0.02203
 69 O     0.00262   -0.04179    0.01507
 70 O     0.01957    0.01765   -0.00661
 71 O     0.10734   -0.02061   -0.02536
 72 O    -0.04102   -0.03178    0.01875

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   |                  |  
 |    |    CuH   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     1.166255    1.503229   14.201300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446425    3.720525   14.195212    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733461    1.502645   14.209571    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017078    3.717997   14.202666    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302889    4.477226   16.303695    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987158    2.284077   16.403688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729268    4.455757   16.331334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438855    2.253785   16.325990    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730427    5.936221   14.210429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016123    8.174051   14.194174    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299404    5.944663   14.202508    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581574    8.178065   14.193818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585461    6.708940   16.292272    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289320    8.943063   16.300654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013429    6.709065   16.287534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283602    1.504795   14.217127    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581175    3.720009   14.192708    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148357    4.478714   16.273675    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577951    2.249606   16.290331    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161665    5.949160   14.191413    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445635    8.174294   14.188807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725871    8.926856   16.280623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439330    6.700593   16.287755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155816    8.929833   16.279396    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293288    1.234159   20.079212    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203870    2.110374   19.046529    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872661    2.087955   20.837226    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019109    4.061348   19.521883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.064711    3.588253   18.028095    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808104    3.540126   20.048824    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018620    4.714664   19.034777    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519253    1.260382   20.743871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.367158    3.169717   19.958411    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435349    5.780899   20.824785    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692561    6.472193   20.951100    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818799    8.661038   20.061535    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001460    8.740899   19.022881    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612576    7.831738   20.428965    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969313    8.458113   18.993886    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675419    5.534414   20.230517    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527569    7.080955   20.531408    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500834    2.122972   19.994454    ( 0.0000,  0.0000,  0.0000)
  66 O      4.004672    3.920528   19.256615    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092430    8.654665   19.959199    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884283    2.167100   20.993258    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021870    6.632049   21.062445    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835021    8.682308   19.998676    ( 0.0000,  0.0000,  0.0000)
  71 O      1.330997    4.406432   19.927380    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996015    6.249228   20.833068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:01:21  -4.39   +inf  -266.189150    3             
iter:   2  12:02:26  -5.71  -3.68  -266.188762    2             
iter:   3  12:03:31  -6.03  -3.76  -266.188434    2             
iter:   4  12:04:35  -5.26  -3.74  -266.188103    3             
iter:   5  12:05:40  -6.02  -3.95  -266.187837    3             
iter:   6  12:06:45  -6.08  -4.15  -266.187857    2             
iter:   7  12:07:50  -6.59  -4.33  -266.187862    2             
iter:   8  12:08:55  -7.09  -4.40  -266.187810    2             
iter:   9  12:10:00  -7.37  -4.53  -266.187822    2             
iter:  10  12:11:05  -7.20  -4.52  -266.187793    2             
iter:  11  12:12:09  -7.69  -4.76  -266.187779    2             

Converged after 11 iterations.

Dipole moment: (36.142508, 24.968579, -0.386514) |e|*Ang

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

Kinetic:       -621.142936
Potential:     +465.743504
External:        +0.000000
XC:            -121.460340
Entropy (-ST):   -0.550551
Local:          +10.947269
--------------------------
Free energy:   -266.463054
Extrapolated:  -266.187779

Fermi level: -2.63336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89857    0.23354
  0   295     -2.83139    0.21968
  0   296     -2.80366    0.21148
  0   297     -2.66832    0.14663

  1   294     -2.96019    0.24083
  1   295     -2.91149    0.23542
  1   296     -2.87160    0.22887
  1   297     -2.74697    0.18924


No gap

Forces in eV/Ang:
  0 Cu   -0.00145    0.00429    0.04206
  1 Cu    0.00297   -0.00196    0.04657
  2 Cu   -0.00249   -0.00190    0.04237
  3 Cu    0.00274   -0.00110    0.04749
  4 Cu    0.00163    0.00183    0.00190
  5 Cu    0.00397    0.02411   -0.01439
  6 Cu   -0.00398   -0.00378   -0.01069
  7 Cu    0.00062    0.02123    0.00489
  8 Cu   -0.00890   -0.00609   -0.00664
  9 Cu   -0.00307   -0.00295   -0.00780
 10 Cu   -0.00210   -0.00259   -0.00617
 11 Cu   -0.00230   -0.00171    0.00003
 12 Cu   -0.01902   -0.01369    0.00822
 13 Cu    0.03404   -0.05074   -0.09999
 14 Cu   -0.00899    0.02341   -0.12464
 15 Cu    0.00746   -0.00061   -0.01913
 16 Cu   -0.00094    0.00239    0.04605
 17 Cu    0.00278    0.00367    0.03842
 18 Cu    0.00001    0.00155    0.04405
 19 Cu    0.00278   -0.00040    0.04211
 20 Cu   -0.00522    0.00119   -0.01518
 21 Cu   -0.00587    0.01881   -0.00249
 22 Cu   -0.00955    0.01798   -0.01923
 23 Cu   -0.00113    0.01504   -0.02478
 24 Cu    0.00153    0.00196    0.00042
 25 Cu    0.00177    0.00171   -0.00579
 26 Cu   -0.00156    0.00011   -0.00075
 27 Cu   -0.00010   -0.00833    0.00760
 28 Cu    0.00428   -0.00652    0.01049
 29 Cu   -0.00738   -0.01320    0.00639
 30 Cu    0.00560    0.00222    0.04616
 31 Cu   -0.00373   -0.00446    0.03716
 32 Cu   -0.01436    0.03077    0.03376
 33 Cu   -0.00571    0.01240   -0.03332
 34 Cu    0.01315   -0.01000   -0.01881
 35 Cu    0.00378   -0.00159   -0.00515
 36 Cu    0.01713   -0.00744    0.01945
 37 Cu   -0.00523   -0.00101    0.01632
 38 Cu    0.00285    0.00710    0.04088
 39 Cu   -0.00412    0.00039    0.04463
 40 Cu   -0.00808    0.01639   -0.02820
 41 Cu    0.00415   -0.00795   -0.00798
 42 Cu    0.00994    0.01666   -0.02245
 43 Cu   -0.00162    0.00041   -0.00226
 44 Cu   -0.00107    0.00089    0.00111
 45 Cu    0.00054    0.00807    0.01679
 46 Cu    0.00384   -0.00469    0.01260
 47 Cu   -0.00210    0.00140    0.00925
 48 H    -0.00234   -0.00684    0.00159
 49 H     0.02418    0.00512   -0.02051
 50 H    -0.00549    0.03926   -0.06402
 51 H    -0.02930   -0.04016   -0.22189
 52 H    -0.11113    0.30815    1.34326
 53 H     0.04978    0.00931   -0.02446
 54 H     0.04223   -0.01879   -0.01093
 55 H    -0.02695    0.04110   -0.06021
 56 H     0.10766   -0.19614   -0.15357
 57 H     0.00321   -0.02325   -0.01331
 58 H     0.02004   -0.02912   -0.00238
 59 H     0.00603   -0.00565    0.00054
 60 H     0.01069   -0.00557   -0.01501
 61 H     0.01799    0.01822   -0.01409
 62 H     0.00751    0.00692   -0.00936
 63 H     0.03784    0.05783   -0.05579
 64 H     0.00294   -0.00547   -0.01000
 65 O    -0.02010    0.00477    0.02211
 66 O    -0.04062   -0.39629   -0.55813
 67 O     0.00407    0.00412    0.00642
 68 O    -0.05907    0.08847   -0.02634
 69 O     0.00390   -0.03735    0.01624
 70 O     0.00680    0.02272    0.03420
 71 O     0.07076   -0.05899   -0.04080
 72 O    -0.04292   -0.00458    0.03122

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   |                  |  
 |    |    CuH   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     1.166062    1.502900   14.200927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446230    3.720511   14.194356    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733404    1.502420   14.209054    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017121    3.717978   14.201618    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302498    4.476965   16.303422    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986411    2.284763   16.402918    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729677    4.454264   16.331976    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438829    2.253690   16.324970    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730287    5.936508   14.209745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016134    8.174272   14.194029    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299175    5.944564   14.202480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581497    8.177797   14.193588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585275    6.708680   16.292307    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289246    8.942998   16.300585    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013264    6.709248   16.287076    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283561    1.504525   14.216896    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580964    3.719822   14.192573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148042    4.478577   16.273108    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577811    2.249137   16.289994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161730    5.949089   14.191338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445381    8.174481   14.188595    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725774    8.926735   16.280625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439102    6.700703   16.287393    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155503    8.929773   16.279511    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293907    1.232011   20.079523    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205292    2.109768   19.046581    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873129    2.088160   20.829892    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027638    4.057382   19.523666    ( 0.0000,  0.0000,  0.0000)
  52 H      4.071497    3.589670   18.032228    ( 0.0000,  0.0000,  0.0000)
  53 H      0.811561    3.538527   20.046406    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022221    4.711958   19.032279    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519396    1.260893   20.735806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.369573    3.166706   19.960721    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436252    5.775802   20.822834    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693298    6.466584   20.951110    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819068    8.659347   20.062169    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002040    8.739513   19.023246    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613303    7.828991   20.429191    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969399    8.456080   18.994355    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676510    5.531261   20.229000    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528539    7.077563   20.531684    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502062    2.122073   19.994929    ( 0.0000,  0.0000,  0.0000)
  66 O      4.009723    3.914375   19.253264    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092306    8.652319   19.959833    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884807    2.164953   20.997584    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020989    6.626473   21.061873    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835281    8.681799   19.999415    ( 0.0000,  0.0000,  0.0000)
  71 O      1.332476    4.404208   19.925347    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996091    6.245240   20.832629    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:53  -4.21   +inf  -266.200220    2             
iter:   2  12:14:58  -5.60  -3.65  -266.199491    2             
iter:   3  12:16:03  -5.37  -3.69  -266.199706    3             
iter:   4  12:17:08  -5.28  -3.59  -266.198336    3             
iter:   5  12:18:13  -5.85  -3.84  -266.198216    2             
iter:   6  12:19:18  -5.75  -4.05  -266.198399    3             
iter:   7  12:20:23  -6.33  -4.09  -266.198162    2             
iter:   8  12:21:28  -6.67  -4.26  -266.198124    2             
iter:   9  12:22:33  -6.82  -4.41  -266.198072    2             
iter:  10  12:23:37  -8.08  -4.71  -266.198074    2             

Converged after 10 iterations.

Dipole moment: (36.108465, 24.945648, -0.386505) |e|*Ang

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

Kinetic:       -621.100673
Potential:     +465.705413
External:        +0.000000
XC:            -121.473521
Entropy (-ST):   -0.550491
Local:          +10.945952
--------------------------
Free energy:   -266.473320
Extrapolated:  -266.198074

Fermi level: -2.63218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89712    0.23349
  0   295     -2.83052    0.21976
  0   296     -2.80275    0.21157
  0   297     -2.66731    0.14673

  1   294     -2.95854    0.24079
  1   295     -2.91057    0.23545
  1   296     -2.87051    0.22889
  1   297     -2.74585    0.18927


No gap

Forces in eV/Ang:
  0 Cu   -0.00146    0.00441    0.04269
  1 Cu    0.00297   -0.00152    0.04714
  2 Cu   -0.00246   -0.00180    0.04290
  3 Cu    0.00283   -0.00065    0.04819
  4 Cu    0.00136    0.00183   -0.00058
  5 Cu    0.00377    0.02429   -0.01568
  6 Cu   -0.00319   -0.00398   -0.01208
  7 Cu    0.00085    0.02131    0.00385
  8 Cu   -0.00964   -0.00449   -0.00568
  9 Cu   -0.00133   -0.00227   -0.00144
 10 Cu   -0.00220   -0.00078   -0.00364
 11 Cu   -0.00458   -0.00106    0.00621
 12 Cu   -0.01980   -0.01382    0.01033
 13 Cu    0.04175   -0.05905   -0.10454
 14 Cu   -0.01637    0.04150   -0.14455
 15 Cu    0.00398   -0.00031   -0.01967
 16 Cu   -0.00092    0.00224    0.04692
 17 Cu    0.00275    0.00327    0.03932
 18 Cu    0.00002    0.00141    0.04468
 19 Cu    0.00273   -0.00083    0.04297
 20 Cu   -0.00530    0.00053   -0.01542
 21 Cu   -0.00546    0.01924   -0.00396
 22 Cu   -0.00957    0.01766   -0.01908
 23 Cu   -0.00108    0.01225   -0.01931
 24 Cu    0.00087   -0.00009    0.00120
 25 Cu    0.00297    0.00181   -0.00604
 26 Cu   -0.00179    0.00035    0.00120
 27 Cu    0.00025   -0.00985    0.00753
 28 Cu    0.00319   -0.00599    0.01147
 29 Cu   -0.01004   -0.01892    0.00922
 30 Cu    0.00559    0.00237    0.04687
 31 Cu   -0.00380   -0.00398    0.03826
 32 Cu   -0.01464    0.03088    0.03270
 33 Cu   -0.00647    0.01252   -0.03436
 34 Cu    0.01384   -0.00891   -0.01879
 35 Cu    0.00466   -0.00108   -0.00520
 36 Cu    0.02187   -0.00836    0.02060
 37 Cu   -0.00572    0.00295    0.01980
 38 Cu    0.00282    0.00698    0.04173
 39 Cu   -0.00404    0.00000    0.04543
 40 Cu   -0.00833    0.01569   -0.02866
 41 Cu    0.00425   -0.00766   -0.00881
 42 Cu    0.00936    0.01672   -0.02376
 43 Cu   -0.00280    0.00005   -0.00209
 44 Cu    0.00007   -0.00097    0.00295
 45 Cu    0.00024    0.00985    0.01892
 46 Cu    0.00666   -0.01087    0.01511
 47 Cu   -0.00090    0.00110    0.00950
 48 H    -0.01666    0.01033    0.00233
 49 H     0.03183    0.00340   -0.01180
 50 H    -0.04514    0.03918   -0.03806
 51 H    -0.09139   -0.02292   -0.24760
 52 H    -0.12078    0.29097    1.36183
 53 H     0.02179   -0.02898   -0.01664
 54 H     0.03911   -0.01569   -0.02713
 55 H    -0.02370    0.04851   -0.03323
 56 H     0.14295   -0.22571   -0.15351
 57 H     0.00556   -0.02796   -0.01566
 58 H     0.02981   -0.02706   -0.00171
 59 H     0.00616   -0.00275    0.00029
 60 H     0.00507   -0.00966   -0.00331
 61 H     0.01606    0.01641   -0.01377
 62 H     0.00719    0.00600   -0.00754
 63 H     0.03788    0.05845   -0.06125
 64 H     0.00065   -0.00479   -0.01175
 65 O    -0.02899   -0.02177    0.00444
 66 O    -0.00991   -0.37523   -0.53847
 67 O     0.00328    0.00565    0.00503
 68 O    -0.01369    0.07903   -0.09746
 69 O    -0.00687   -0.03150    0.01958
 70 O     0.01630    0.02708    0.00976
 71 O     0.12343   -0.01473   -0.02664
 72 O    -0.04070   -0.01048    0.03905

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   |                  |  
 |    |    CuH   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     1.165932    1.502621   14.200464    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446501    3.720663   14.194086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733398    1.502412   14.208664    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016732    3.718061   14.200990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301770    4.476690   16.303217    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985976    2.285232   16.403054    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729806    4.453248   16.333734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438416    2.253572   16.323976    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730134    5.936077   14.210017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016148    8.174436   14.193660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298902    5.944502   14.202258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581390    8.177589   14.193154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585005    6.708353   16.292216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288914    8.943333   16.300406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012696    6.708779   16.286580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283303    1.504362   14.216783    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580678    3.719530   14.192200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148280    4.478347   16.272445    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577467    2.248782   16.289670    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161798    5.949040   14.191034    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445111    8.174627   14.188180    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725735    8.926906   16.280487    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439328    6.699949   16.286947    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155232    8.929833   16.279471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293831    1.230342   20.080084    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207213    2.108802   19.046586    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872094    2.087193   20.823944    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033258    4.055388   19.523995    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079080    3.592019   18.036931    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813961    3.536125   20.044159    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026447    4.708560   19.029509    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520841    1.261134   20.729616    ( 0.0000,  0.0000,  0.0000)
  56 H      4.375533    3.164224   19.961433    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437395    5.769604   20.820335    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694945    6.460287   20.951204    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819465    8.657687   20.062944    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002393    8.737605   19.022975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613868    7.825277   20.429733    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969403    8.453470   18.995100    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677067    5.526527   20.226669    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530001    7.072214   20.532204    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502936    2.119851   19.994756    ( 0.0000,  0.0000,  0.0000)
  66 O      4.017624    3.907686   19.250829    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092036    8.649651   19.960812    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887562    2.160508   21.004730    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020475    6.620845   21.061292    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835679    8.681513   20.000061    ( 0.0000,  0.0000,  0.0000)
  71 O      1.335305    4.402915   19.923655    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996434    6.241224   20.832914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:23  -4.13   +inf  -266.210257    3             
iter:   2  12:27:27  -5.12  -3.42  -266.209703    2             
iter:   3  12:28:32  -5.99  -3.52  -266.208369    2             
iter:   4  12:29:37  -5.19  -3.74  -266.207836    3             
iter:   5  12:30:42  -5.90  -3.85  -266.207582    2             
iter:   6  12:31:47  -5.76  -4.07  -266.207746    2             
iter:   7  12:32:52  -6.27  -4.18  -266.207560    2             
iter:   8  12:33:57  -6.90  -4.34  -266.207532    2             
iter:   9  12:35:02  -7.24  -4.47  -266.207536    2             
iter:  10  12:36:07  -7.64  -4.56  -266.207516    2             

Converged after 10 iterations.

Dipole moment: (36.109598, 24.881764, -0.387781) |e|*Ang

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

Kinetic:       -621.271130
Potential:     +465.843065
External:        +0.000000
XC:            -121.443972
Entropy (-ST):   -0.550435
Local:          +10.939738
--------------------------
Free energy:   -266.482734
Extrapolated:  -266.207516

Fermi level: -2.63296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89750    0.23343
  0   295     -2.83164    0.21985
  0   296     -2.80394    0.21170
  0   297     -2.66813    0.14676

  1   294     -2.95876    0.24074
  1   295     -2.91167    0.23549
  1   296     -2.87141    0.22891
  1   297     -2.74647    0.18920


No gap

Forces in eV/Ang:
  0 Cu   -0.00144    0.00417    0.04120
  1 Cu    0.00302   -0.00156    0.04551
  2 Cu   -0.00246   -0.00187    0.04126
  3 Cu    0.00285   -0.00061    0.04671
  4 Cu    0.00087    0.00199   -0.00394
  5 Cu    0.00378    0.02422   -0.01810
  6 Cu   -0.00328   -0.00422   -0.01449
  7 Cu    0.00078    0.02117    0.00136
  8 Cu   -0.01058   -0.00369   -0.00559
  9 Cu   -0.00363   -0.00428   -0.00137
 10 Cu   -0.00288   -0.00100   -0.00224
 11 Cu   -0.00281   -0.00228    0.01016
 12 Cu   -0.01659   -0.01431    0.01232
 13 Cu    0.04708   -0.06658   -0.11067
 14 Cu   -0.01897    0.05097   -0.16033
 15 Cu    0.00331   -0.00281   -0.01759
 16 Cu   -0.00093    0.00220    0.04561
 17 Cu    0.00276    0.00334    0.03766
 18 Cu   -0.00000    0.00151    0.04365
 19 Cu    0.00261   -0.00079    0.04145
 20 Cu   -0.00562    0.00027   -0.01788
 21 Cu   -0.00610    0.01994   -0.00599
 22 Cu   -0.00938    0.01771   -0.02112
 23 Cu   -0.00067    0.01584   -0.02392
 24 Cu   -0.00072   -0.00286    0.00276
 25 Cu    0.00541    0.00212   -0.00599
 26 Cu   -0.00161    0.00044    0.00460
 27 Cu   -0.00002   -0.00834    0.00728
 28 Cu    0.00365   -0.00962    0.01253
 29 Cu   -0.00638   -0.01629    0.01268
 30 Cu    0.00557    0.00234    0.04518
 31 Cu   -0.00386   -0.00397    0.03703
 32 Cu   -0.01481    0.03079    0.03029
 33 Cu   -0.00612    0.01282   -0.03620
 34 Cu    0.01521   -0.00830   -0.02042
 35 Cu    0.00572    0.00103   -0.00451
 36 Cu    0.01785   -0.00918    0.02503
 37 Cu   -0.00658    0.00571    0.02100
 38 Cu    0.00284    0.00700    0.04051
 39 Cu   -0.00392    0.00002    0.04410
 40 Cu   -0.00808    0.01541   -0.03100
 41 Cu    0.00402   -0.00849   -0.00954
 42 Cu    0.00960    0.01712   -0.02539
 43 Cu   -0.00545    0.00077   -0.00251
 44 Cu    0.00165   -0.00340    0.00557
 45 Cu   -0.00034    0.00921    0.01978
 46 Cu    0.00377   -0.00620    0.01765
 47 Cu   -0.00102   -0.00220    0.00897
 48 H    -0.00462   -0.01456    0.00344
 49 H     0.03198   -0.00078   -0.03596
 50 H     0.03316    0.02629   -0.02162
 51 H    -0.00197   -0.04057   -0.28692
 52 H    -0.12020    0.26855    1.37733
 53 H     0.04156   -0.00354   -0.01443
 54 H     0.04066   -0.00975   -0.03822
 55 H    -0.03414    0.02368   -0.01134
 56 H     0.15598   -0.26723   -0.13030
 57 H    -0.01345    0.01490   -0.00462
 58 H     0.00013   -0.02744   -0.00496
 59 H     0.00845   -0.00027   -0.00083
 60 H    -0.00453   -0.01487    0.02715
 61 H     0.01977    0.02506   -0.01947
 62 H     0.00828    0.00555    0.00017
 63 H     0.07130    0.12716   -0.00409
 64 H    -0.02813    0.04790   -0.02870
 65 O    -0.03927    0.02987    0.01961
 66 O    -0.16696   -0.31042   -0.51400
 67 O     0.00096   -0.01043    0.00178
 68 O    -0.08920    0.12661   -0.15933
 69 O     0.05200   -0.07440    0.01381
 70 O     0.02437    0.02819   -0.03251
 71 O     0.12074   -0.07110   -0.02636
 72 O    -0.04975   -0.14590   -0.00803

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   |                  |  
 |    |    CuH   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     1.165923    1.502644   14.200461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446547    3.720662   14.194215    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733398    1.502449   14.208728    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016685    3.718057   14.201145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301758    4.476687   16.303272    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986105    2.285085   16.403158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729710    4.453486   16.333641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438322    2.253520   16.324002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730138    5.936001   14.210130    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016126    8.174383   14.193655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298928    5.944509   14.202238    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581383    8.177608   14.193176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584990    6.708360   16.292190    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288875    8.943349   16.300409    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012677    6.708707   16.286640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283285    1.504391   14.216794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580680    3.719545   14.192185    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148322    4.478322   16.272488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577426    2.248843   16.289695    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161761    5.949050   14.191004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445131    8.174581   14.188193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725732    8.926944   16.280498    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439362    6.699860   16.286985    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155236    8.929804   16.279442    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293846    1.230188   20.080125    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207287    2.108672   19.046364    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872689    2.086779   20.824751    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033555    4.055568   19.523203    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079275    3.591961   18.037170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813972    3.536179   20.044254    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026547    4.708536   19.029336    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520960    1.260727   20.730528    ( 0.0000,  0.0000,  0.0000)
  56 H      4.376281    3.163863   19.961320    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437220    5.769921   20.820385    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694760    6.460153   20.951188    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819502    8.657705   20.062958    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002213    8.737450   19.023351    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613877    7.825201   20.429732    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969391    8.453342   18.995257    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677425    5.527107   20.227258    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529682    7.072570   20.532015    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502767    2.120146   19.994757    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016405    3.908451   19.251288    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091984    8.649420   19.960801    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887271    2.160741   21.004201    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019886    6.620304   21.061241    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835847    8.681535   19.999402    ( 0.0000,  0.0000,  0.0000)
  71 O      1.335627    4.402514   19.923730    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996377    6.239472   20.832491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:41:08  -5.20   +inf  -266.211021    3             
iter:   2  12:42:13  -5.08  -3.51  -266.209918    2             
iter:   3  12:43:18  -6.01  -3.57  -266.208422    2             
iter:   4  12:44:23  -6.24  -4.30  -266.208421    3             
iter:   5  12:45:28  -6.81  -4.39  -266.208358    2             
iter:   6  12:46:33  -7.15  -4.54  -266.208338    1             
iter:   7  12:47:38  -7.01  -4.76  -266.208333    2             
iter:   8  12:48:43  -8.12  -4.90  -266.208333    2             

Converged after 8 iterations.

Dipole moment: (36.071996, 24.875300, -0.386511) |e|*Ang

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

Kinetic:       -621.046968
Potential:     +465.645924
External:        +0.000000
XC:            -121.477685
Entropy (-ST):   -0.550457
Local:          +10.945625
--------------------------
Free energy:   -266.483561
Extrapolated:  -266.208333

Fermi level: -2.63128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89579    0.23343
  0   295     -2.82996    0.21985
  0   296     -2.80229    0.21171
  0   297     -2.66647    0.14677

  1   294     -2.95703    0.24074
  1   295     -2.90996    0.23549
  1   296     -2.86973    0.22891
  1   297     -2.74502    0.18930


No gap

Forces in eV/Ang:
  0 Cu   -0.00148    0.00313    0.04358
  1 Cu    0.00233   -0.00216    0.04790
  2 Cu   -0.00183   -0.00298    0.04374
  3 Cu    0.00350   -0.00126    0.04904
  4 Cu    0.00121    0.00196   -0.00194
  5 Cu    0.00437    0.02342   -0.01691
  6 Cu   -0.00448   -0.00423   -0.01253
  7 Cu    0.00020    0.02067    0.00278
  8 Cu   -0.00998   -0.00357   -0.00454
  9 Cu   -0.00308   -0.00465   -0.00079
 10 Cu   -0.00248   -0.00076   -0.00163
 11 Cu   -0.00282   -0.00271    0.01021
 12 Cu   -0.01554   -0.01304    0.01064
 13 Cu    0.04611   -0.06584   -0.11031
 14 Cu   -0.01651    0.04969   -0.15978
 15 Cu    0.00187   -0.00525   -0.02143
 16 Cu   -0.00147    0.00336    0.04783
 17 Cu    0.00284    0.00390    0.03991
 18 Cu   -0.00001    0.00253    0.04584
 19 Cu    0.00209   -0.00011    0.04361
 20 Cu   -0.00580    0.00054   -0.01745
 21 Cu   -0.00660    0.02009   -0.00457
 22 Cu   -0.00964    0.01859   -0.02032
 23 Cu   -0.00027    0.01543   -0.02329
 24 Cu   -0.00086   -0.00202    0.00348
 25 Cu    0.00433    0.00121   -0.00474
 26 Cu   -0.00206    0.00073    0.00420
 27 Cu    0.00007   -0.00856    0.00861
 28 Cu    0.00336   -0.01065    0.01239
 29 Cu   -0.00615   -0.01394    0.01071
 30 Cu    0.00499    0.00127    0.04755
 31 Cu   -0.00382   -0.00452    0.03936
 32 Cu   -0.01485    0.02971    0.03140
 33 Cu   -0.00536    0.01263   -0.03478
 34 Cu    0.01411   -0.00796   -0.01940
 35 Cu    0.00495    0.00062   -0.00265
 36 Cu    0.01568   -0.00815    0.02370
 37 Cu   -0.00514    0.00450    0.02037
 38 Cu    0.00340    0.00816    0.04261
 39 Cu   -0.00347    0.00066    0.04622
 40 Cu   -0.00784    0.01575   -0.03072
 41 Cu    0.00395   -0.00831   -0.00930
 42 Cu    0.01033    0.01760   -0.02441
 43 Cu   -0.00496    0.00007   -0.00139
 44 Cu    0.00205   -0.00245    0.00575
 45 Cu   -0.00090    0.00739    0.01588
 46 Cu    0.00306   -0.00399    0.01686
 47 Cu   -0.00033   -0.00245    0.00984
 48 H    -0.01237    0.00021    0.00137
 49 H     0.03018    0.00064   -0.03083
 50 H     0.00994    0.03036   -0.01499
 51 H    -0.06142   -0.03415   -0.27119
 52 H    -0.12620    0.27205    1.37965
 53 H     0.03761   -0.00582   -0.01281
 54 H     0.04162   -0.01294   -0.01885
 55 H    -0.03500    0.02658   -0.00885
 56 H     0.14060   -0.25491   -0.13647
 57 H     0.00537   -0.01846   -0.01274
 58 H     0.02192   -0.02063   -0.00271
 59 H     0.01415    0.00075   -0.00269
 60 H     0.00363   -0.01019   -0.01816
 61 H     0.01877    0.02572   -0.01924
 62 H     0.00676    0.00658   -0.00853
 63 H     0.03677    0.05499   -0.06743
 64 H     0.00432   -0.00631   -0.00801
 65 O    -0.03412    0.00508    0.01344
 66 O    -0.08593   -0.34070   -0.54422
 67 O     0.00595   -0.00524    0.00724
 68 O    -0.05883    0.12288   -0.17543
 69 O    -0.00511   -0.03897    0.02307
 70 O     0.01297    0.01515    0.02342
 71 O     0.11718   -0.06200   -0.04864
 72 O    -0.04368    0.00564    0.04333

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   |                  |  
 |    |    CuH   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     1.165912    1.502694   14.200468    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446650    3.720656   14.194497    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733402    1.502531   14.208872    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016583    3.718044   14.201472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301746    4.476696   16.303371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986359    2.284795   16.403405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729541    4.453969   16.333478    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438100    2.253378   16.324008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730151    5.935831   14.210381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016077    8.174281   14.193654    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298970    5.944512   14.202211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581364    8.177654   14.193218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584960    6.708375   16.292150    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288786    8.943370   16.300411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012640    6.708585   16.286744    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283231    1.504458   14.216833    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580673    3.719571   14.192174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148383    4.478280   16.272560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577356    2.248955   16.289738    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161690    5.949062   14.190955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445179    8.174496   14.188221    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725717    8.927002   16.280468    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439425    6.699699   16.287053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155252    8.929738   16.279388    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293780    1.230047   20.080185    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207412    2.108411   19.045938    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873705    2.085938   20.826550    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033427    4.056032   19.521764    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079654    3.591836   18.037466    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813957    3.536288   20.044469    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026779    4.708434   19.029229    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521222    1.259913   20.732510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.377654    3.163303   19.961014    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437115    5.770115   20.820371    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694661    6.459941   20.951183    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819677    8.657755   20.062962    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001952    8.737186   19.023443    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613886    7.825038   20.429736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969343    8.453069   18.995461    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677681    5.527269   20.227602    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529484    7.072504   20.531919    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502493    2.120454   19.994705    ( 0.0000,  0.0000,  0.0000)
  66 O      4.014885    3.909729   19.251988    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091940    8.648988   19.960880    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886994    2.161140   21.002903    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019408    6.619654   21.061261    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836008    8.681398   19.998868    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336224    4.401760   19.923595    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996338    6.237940   20.832319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:29  -5.16   +inf  -266.209341    3             
iter:   2  12:51:34  -6.36  -3.93  -266.209012    3             
iter:   3  12:52:39  -6.17  -4.12  -266.208906    3             
iter:   4  12:53:44  -6.56  -4.25  -266.208842    2             
iter:   5  12:54:49  -6.55  -4.23  -266.208766    2             
iter:   6  12:55:54  -6.91  -4.59  -266.208761    2             
iter:   7  12:56:59  -7.18  -4.73  -266.208779    2             
iter:   8  12:58:04  -7.61  -4.81  -266.208796    2             

Converged after 8 iterations.

Dipole moment: (36.046285, 24.864410, -0.383781) |e|*Ang

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

Kinetic:       -621.162728
Potential:     +465.757684
External:        +0.000000
XC:            -121.472859
Entropy (-ST):   -0.550446
Local:          +10.944330
--------------------------
Free energy:   -266.484018
Extrapolated:  -266.208796

Fermi level: -2.62987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89434    0.23342
  0   295     -2.82857    0.21986
  0   296     -2.80086    0.21170
  0   297     -2.66502    0.14674

  1   294     -2.95559    0.24073
  1   295     -2.90856    0.23549
  1   296     -2.86838    0.22892
  1   297     -2.74356    0.18928


No gap

Forces in eV/Ang:
  0 Cu   -0.00118    0.00464    0.04053
  1 Cu    0.00327   -0.00122    0.04505
  2 Cu   -0.00246   -0.00110    0.04050
  3 Cu    0.00269   -0.00021    0.04617
  4 Cu    0.00109    0.00258   -0.00194
  5 Cu    0.00402    0.02484   -0.01635
  6 Cu   -0.00370   -0.00368   -0.01306
  7 Cu    0.00072    0.02178    0.00287
  8 Cu   -0.01058   -0.00430   -0.00350
  9 Cu   -0.00609   -0.00413   -0.00330
 10 Cu   -0.00333   -0.00258   -0.00224
 11 Cu   -0.00113   -0.00232    0.00693
 12 Cu   -0.01357   -0.01191    0.00985
 13 Cu    0.04362   -0.06372   -0.10857
 14 Cu   -0.01510    0.04434   -0.15607
 15 Cu    0.00227   -0.00582   -0.02164
 16 Cu   -0.00079    0.00156    0.04515
 17 Cu    0.00251    0.00276    0.03689
 18 Cu    0.00015    0.00103    0.04347
 19 Cu    0.00266   -0.00104    0.04096
 20 Cu   -0.00589    0.00023   -0.01666
 21 Cu   -0.00629    0.01871   -0.00398
 22 Cu   -0.00958    0.01669   -0.02010
 23 Cu   -0.00138    0.01795   -0.02522
 24 Cu   -0.00046   -0.00203    0.00521
 25 Cu    0.00518    0.00176   -0.00362
 26 Cu   -0.00144    0.00025    0.00670
 27 Cu    0.00168   -0.00695    0.00809
 28 Cu    0.00598   -0.01295    0.01251
 29 Cu   -0.00446   -0.01059    0.00904
 30 Cu    0.00532    0.00295    0.04445
 31 Cu   -0.00395   -0.00342    0.03628
 32 Cu   -0.01505    0.03162    0.03149
 33 Cu   -0.00598    0.01341   -0.03471
 34 Cu    0.01571   -0.00928   -0.01946
 35 Cu    0.00614    0.00105   -0.00281
 36 Cu    0.01348   -0.00598    0.02106
 37 Cu   -0.00352    0.00205    0.01970
 38 Cu    0.00256    0.00632    0.03996
 39 Cu   -0.00370   -0.00031    0.04359
 40 Cu   -0.00798    0.01538   -0.02953
 41 Cu    0.00416   -0.00913   -0.00776
 42 Cu    0.00993    0.01604   -0.02322
 43 Cu   -0.00468    0.00029    0.00087
 44 Cu    0.00097   -0.00269    0.00810
 45 Cu   -0.00214    0.00492    0.01534
 46 Cu   -0.00037   -0.00031    0.01495
 47 Cu   -0.00151   -0.00400    0.00992
 48 H    -0.02001    0.01503    0.00051
 49 H     0.03112    0.00211   -0.02155
 50 H    -0.01930    0.03523   -0.01502
 51 H    -0.11593   -0.03250   -0.24720
 52 H    -0.13095    0.28036    1.38436
 53 H     0.03317   -0.01493   -0.01324
 54 H     0.04454   -0.01817   -0.00713
 55 H    -0.03626    0.03065   -0.01489
 56 H     0.11773   -0.23400   -0.14347
 57 H     0.02309   -0.05306   -0.02237
 58 H     0.03924   -0.02183   -0.00113
 59 H     0.01532   -0.00026   -0.00365
 60 H     0.00931   -0.00791   -0.04755
 61 H     0.01782    0.02049   -0.01702
 62 H     0.00582    0.00489   -0.01527
 63 H     0.01277    0.00101   -0.11247
 64 H     0.02728   -0.04877    0.00623
 65 O    -0.02809   -0.01744    0.00815
 66 O     0.00552   -0.37595   -0.56801
 67 O     0.00790    0.00356    0.01060
 68 O    -0.02831    0.11839   -0.17007
 69 O    -0.04494   -0.00646    0.03080
 70 O     0.00598    0.01006    0.05714
 71 O     0.10907   -0.04336   -0.05932
 72 O    -0.04154    0.10394    0.07354

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   |                  |  
 |    |    CuH   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     1.165910    1.502697   14.200472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446653    3.720656   14.194519    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733401    1.502535   14.208884    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016578    3.718043   14.201495    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301749    4.476700   16.303377    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986375    2.284775   16.403435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729533    4.454000   16.333475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438078    2.253360   16.324002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935820   14.210402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016073    8.174272   14.193658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298974    5.944512   14.202212    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581363    8.177657   14.193227    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584961    6.708380   16.292145    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288783    8.943366   16.300410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012640    6.708584   16.286747    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283229    1.504461   14.216838    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580674    3.719574   14.192174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148381    4.478282   16.272558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577355    2.248958   16.289739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161684    5.949063   14.190956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445181    8.174489   14.188230    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725712    8.926999   16.280459    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439422    6.699695   16.287053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155251    8.929728   16.279383    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293747    1.230083   20.080187    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207423    2.108389   19.045919    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873721    2.085871   20.826727    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033218    4.056084   19.521706    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079684    3.591843   18.037482    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813947    3.536279   20.044488    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026814    4.708403   19.029271    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521248    1.259852   20.732690    ( 0.0000,  0.0000,  0.0000)
  56 H      4.377713    3.163318   19.960961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437176    5.769995   20.820332    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694722    6.459919   20.951189    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819709    8.657757   20.062957    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001955    8.737171   19.023297    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613885    7.825007   20.429742    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969333    8.453036   18.995450    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677593    5.527035   20.227427    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529575    7.072298   20.531979    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502492    2.120402   19.994688    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015059    3.909734   19.251982    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091947    8.648968   19.960912    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887060    2.161153   21.002778    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019534    6.619718   21.061295    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835980    8.681353   19.999004    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336250    4.401733   19.923525    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996345    6.238267   20.832452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:50  -5.60   +inf  -266.209294    3             
iter:   2  13:00:55  -6.20  -4.07  -266.209159    2             
iter:   3  13:02:00  -6.81  -4.19  -266.208975    2             
iter:   4  13:03:05  -6.42  -4.57  -266.208951    2             
iter:   5  13:04:10  -7.30  -4.99  -266.208974    2             
iter:   6  13:05:15  -8.12  -5.05  -266.208974    2             

Converged after 6 iterations.

Dipole moment: (36.055071, 24.864623, -0.384023) |e|*Ang

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

Kinetic:       -621.204072
Potential:     +465.793873
External:        +0.000000
XC:            -121.464026
Entropy (-ST):   -0.550440
Local:          +10.940471
--------------------------
Free energy:   -266.484194
Extrapolated:  -266.208974

Fermi level: -2.62987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89430    0.23341
  0   295     -2.82857    0.21985
  0   296     -2.80086    0.21170
  0   297     -2.66501    0.14674

  1   294     -2.95555    0.24073
  1   295     -2.90854    0.23549
  1   296     -2.86835    0.22892
  1   297     -2.74357    0.18928


No gap

Forces in eV/Ang:
  0 Cu   -0.00124    0.00371    0.04153
  1 Cu    0.00289   -0.00191    0.04613
  2 Cu   -0.00210   -0.00210    0.04125
  3 Cu    0.00306   -0.00095    0.04709
  4 Cu    0.00129    0.00233   -0.00108
  5 Cu    0.00452    0.02426   -0.01629
  6 Cu   -0.00435   -0.00387   -0.01208
  7 Cu    0.00035    0.02126    0.00321
  8 Cu   -0.01037   -0.00367   -0.00387
  9 Cu   -0.00500   -0.00458   -0.00281
 10 Cu   -0.00276   -0.00176   -0.00209
 11 Cu   -0.00159   -0.00278    0.00809
 12 Cu   -0.01461   -0.01327    0.01021
 13 Cu    0.04400   -0.06407   -0.10944
 14 Cu   -0.01538    0.04449   -0.15458
 15 Cu    0.00288   -0.00496   -0.02036
 16 Cu   -0.00115    0.00252    0.04617
 17 Cu    0.00257    0.00350    0.03759
 18 Cu    0.00014    0.00197    0.04434
 19 Cu    0.00231   -0.00034    0.04168
 20 Cu   -0.00622    0.00037   -0.01700
 21 Cu   -0.00656    0.01930   -0.00360
 22 Cu   -0.00979    0.01741   -0.02001
 23 Cu   -0.00074    0.01689   -0.02565
 24 Cu   -0.00062   -0.00158    0.00411
 25 Cu    0.00429    0.00109   -0.00443
 26 Cu   -0.00201    0.00083    0.00527
 27 Cu    0.00061   -0.00781    0.00851
 28 Cu    0.00454   -0.01100    0.01291
 29 Cu   -0.00512   -0.01181    0.01126
 30 Cu    0.00501    0.00206    0.04526
 31 Cu   -0.00395   -0.00414    0.03746
 32 Cu   -0.01519    0.03092    0.03158
 33 Cu   -0.00555    0.01315   -0.03407
 34 Cu    0.01485   -0.00852   -0.01918
 35 Cu    0.00552    0.00053   -0.00260
 36 Cu    0.01442   -0.00793    0.02257
 37 Cu   -0.00459    0.00299    0.01958
 38 Cu    0.00292    0.00724    0.04084
 39 Cu   -0.00343    0.00039    0.04413
 40 Cu   -0.00779    0.01557   -0.03009
 41 Cu    0.00431   -0.00892   -0.00827
 42 Cu    0.01042    0.01666   -0.02311
 43 Cu   -0.00444   -0.00034   -0.00035
 44 Cu    0.00169   -0.00222    0.00661
 45 Cu   -0.00102    0.00668    0.01830
 46 Cu    0.00135   -0.00176    0.01725
 47 Cu   -0.00123   -0.00227    0.01054
 48 H    -0.01820    0.01333    0.00143
 49 H     0.03062    0.00271   -0.02097
 50 H    -0.01772    0.03652   -0.01849
 51 H    -0.10510   -0.03565   -0.24578
 52 H    -0.13094    0.28144    1.38416
 53 H     0.03332   -0.01563   -0.01357
 54 H     0.04285   -0.01614   -0.01120
 55 H    -0.03678    0.03236   -0.01829
 56 H     0.11511   -0.23294   -0.14208
 57 H     0.01840   -0.04451   -0.01977
 58 H     0.03413   -0.02220   -0.00139
 59 H     0.01317   -0.00076   -0.00284
 60 H     0.00720   -0.00804   -0.03511
 61 H     0.01854    0.02113   -0.01707
 62 H     0.00663    0.00549   -0.01310
 63 H     0.02040    0.02038   -0.09658
 64 H     0.01963   -0.03422    0.00199
 65 O    -0.02649   -0.01505    0.00796
 66 O     0.00246   -0.37655   -0.56568
 67 O     0.00930    0.00224    0.00874
 68 O    -0.02716    0.11700   -0.16612
 69 O    -0.03659   -0.01186    0.02905
 70 O     0.00654    0.01367    0.04776
 71 O     0.11449   -0.04207   -0.05659
 72 O    -0.04460    0.07941    0.06464

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.165907    1.502705   14.200479    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446663    3.720655   14.194563    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733399    1.502544   14.208911    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016564    3.718040   14.201544    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301753    4.476705   16.303391    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986409    2.284736   16.403495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729515    4.454063   16.333473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438033    2.253325   16.323993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730149    5.935795   14.210441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016064    8.174256   14.193664    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298981    5.944512   14.202212    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581359    8.177666   14.193241    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584959    6.708387   16.292138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288773    8.943363   16.300410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012639    6.708577   16.286760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283221    1.504470   14.216848    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580675    3.719578   14.192175    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148379    4.478281   16.272557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577349    2.248968   16.289740    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161673    5.949063   14.190956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445187    8.174475   14.188243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725704    8.926998   16.280448    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439421    6.699682   16.287060    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155250    8.929711   16.279375    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293687    1.230151   20.080193    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207445    2.108347   19.045884    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873756    2.085739   20.827073    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032830    4.056181   19.521594    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079745    3.591860   18.037505    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813926    3.536261   20.044524    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026878    4.708346   19.029344    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521297    1.259734   20.733040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.377824    3.163353   19.960861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437284    5.769782   20.820261    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694830    6.459873   20.951201    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819766    8.657759   20.062950    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001954    8.737142   19.023043    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613885    7.824948   20.429753    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969317    8.452970   18.995435    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677441    5.526624   20.227126    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529734    7.071929   20.532085    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502493    2.120304   19.994652    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015397    3.909744   19.251977    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091965    8.648925   19.960968    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887197    2.161175   21.002540    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019760    6.619829   21.061357    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835929    8.681273   19.999243    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336316    4.401684   19.923395    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996352    6.238841   20.832691    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:11  -5.84   +inf  -266.209342    3             
iter:   2  13:10:16  -6.09  -3.96  -266.209378    2             
iter:   3  13:11:21  -6.78  -4.09  -266.209154    2             
iter:   4  13:12:26  -6.05  -4.48  -266.209260    2             
iter:   5  13:13:31  -7.15  -4.67  -266.209195    2             
iter:   6  13:14:36  -7.11  -4.76  -266.209176    2             
iter:   7  13:15:41  -8.15  -5.09  -266.209172    2             

Converged after 7 iterations.

Dipole moment: (36.070851, 24.864118, -0.383904) |e|*Ang

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

Kinetic:       -621.112760
Potential:     +465.705170
External:        +0.000000
XC:            -121.466353
Entropy (-ST):   -0.550467
Local:          +10.940004
--------------------------
Free energy:   -266.484406
Extrapolated:  -266.209172

Fermi level: -2.62958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89399    0.23341
  0   295     -2.82831    0.21986
  0   296     -2.80062    0.21172
  0   297     -2.66474    0.14675

  1   294     -2.95523    0.24073
  1   295     -2.90824    0.23549
  1   296     -2.86806    0.22891
  1   297     -2.74336    0.18932


No gap

Forces in eV/Ang:
  0 Cu   -0.00154    0.00393    0.04296
  1 Cu    0.00260   -0.00145    0.04711
  2 Cu   -0.00204   -0.00205    0.04327
  3 Cu    0.00315   -0.00052    0.04832
  4 Cu    0.00103    0.00220   -0.00189
  5 Cu    0.00400    0.02406   -0.01658
  6 Cu   -0.00431   -0.00393   -0.01270
  7 Cu    0.00033    0.02135    0.00294
  8 Cu   -0.01037   -0.00444   -0.00521
  9 Cu   -0.00479   -0.00479   -0.00381
 10 Cu   -0.00279   -0.00184   -0.00290
 11 Cu   -0.00143   -0.00287    0.00773
 12 Cu   -0.01502   -0.01298    0.00990
 13 Cu    0.04338   -0.06320   -0.11044
 14 Cu   -0.01490    0.04405   -0.15475
 15 Cu    0.00364   -0.00447   -0.02070
 16 Cu   -0.00115    0.00245    0.04714
 17 Cu    0.00289    0.00317    0.03941
 18 Cu   -0.00009    0.00168    0.04515
 19 Cu    0.00226   -0.00084    0.04296
 20 Cu   -0.00527    0.00046   -0.01714
 21 Cu   -0.00649    0.01923   -0.00431
 22 Cu   -0.00945    0.01796   -0.02070
 23 Cu   -0.00063    0.01708   -0.02646
 24 Cu   -0.00017   -0.00139    0.00325
 25 Cu    0.00465    0.00134   -0.00493
 26 Cu   -0.00169    0.00066    0.00373
 27 Cu    0.00022   -0.00822    0.00795
 28 Cu    0.00450   -0.01126    0.01192
 29 Cu   -0.00488   -0.01226    0.01132
 30 Cu    0.00525    0.00214    0.04695
 31 Cu   -0.00375   -0.00379    0.03869
 32 Cu   -0.01466    0.03038    0.03147
 33 Cu   -0.00532    0.01296   -0.03493
 34 Cu    0.01492   -0.00880   -0.02002
 35 Cu    0.00514    0.00068   -0.00335
 36 Cu    0.01430   -0.00780    0.02230
 37 Cu   -0.00475    0.00321    0.01868
 38 Cu    0.00316    0.00728    0.04205
 39 Cu   -0.00370   -0.00005    0.04574
 40 Cu   -0.00811    0.01577   -0.03025
 41 Cu    0.00368   -0.00883   -0.00870
 42 Cu    0.01001    0.01680   -0.02400
 43 Cu   -0.00489    0.00034   -0.00155
 44 Cu    0.00089   -0.00195    0.00520
 45 Cu   -0.00097    0.00662    0.01813
 46 Cu    0.00146   -0.00192    0.01706
 47 Cu   -0.00122   -0.00247    0.00954
 48 H    -0.01542    0.00854    0.00168
 49 H     0.03034    0.00246   -0.02128
 50 H    -0.01194    0.03602   -0.02031
 51 H    -0.08547   -0.03851   -0.24948
 52 H    -0.12975    0.28137    1.38385
 53 H     0.03389   -0.01543   -0.01400
 54 H     0.04033   -0.01373   -0.01851
 55 H    -0.03663    0.03252   -0.01922
 56 H     0.11627   -0.23550   -0.14042
 57 H     0.00964   -0.02779   -0.01490
 58 H     0.02381   -0.02283   -0.00240
 59 H     0.00944   -0.00097   -0.00198
 60 H     0.00402   -0.00906   -0.01409
 61 H     0.01844    0.02196   -0.01720
 62 H     0.00717    0.00614   -0.00967
 63 H     0.03585    0.05449   -0.06702
 64 H     0.00506   -0.00774   -0.00720
 65 O    -0.02792   -0.00888    0.00801
 66 O    -0.02309   -0.36892   -0.56143
 67 O     0.00807    0.00126    0.00513
 68 O    -0.03466    0.11730   -0.16146
 69 O    -0.01375   -0.02954    0.02483
 70 O     0.01397    0.01705    0.02350
 71 O     0.11746   -0.04518   -0.04854
 72 O    -0.04603    0.01234    0.04188

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   |                  |  
 |    |    CuH   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     1.165902    1.502715   14.200486    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446679    3.720652   14.194630    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733398    1.502559   14.208949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016544    3.718035   14.201621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301755    4.476712   16.303412    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986460    2.284678   16.403586    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729489    4.454158   16.333474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437967    2.253275   16.323980    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730149    5.935755   14.210500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016052    8.174231   14.193669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298992    5.944511   14.202210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581354    8.177679   14.193257    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584955    6.708397   16.292124    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288756    8.943359   16.300408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012636    6.708565   16.286783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283207    1.504484   14.216861    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580674    3.719585   14.192175    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148377    4.478277   16.272557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577337    2.248984   16.289739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161655    5.949065   14.190950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445195    8.174455   14.188257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725694    8.926999   16.280436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439421    6.699659   16.287073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155249    8.929687   16.279359    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293606    1.230236   20.080206    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207477    2.108280   19.045833    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873830    2.085534   20.827602    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032311    4.056317   19.521412    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079849    3.591884   18.037523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813894    3.536229   20.044577    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026968    4.708269   19.029425    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521373    1.259548   20.733577    ( 0.0000,  0.0000,  0.0000)
  56 H      4.377996    3.163399   19.960715    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437414    5.769522   20.820171    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694953    6.459797   20.951216    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819835    8.657760   20.062944    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001935    8.737092   19.022755    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613886    7.824856   20.429772    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969294    8.452870   18.995430    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677274    5.526143   20.226794    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529912    7.071481   20.532208    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502492    2.120176   19.994594    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015832    3.909791   19.251994    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091989    8.648851   19.961037    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887395    2.161210   21.002193    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020016    6.619926   21.061436    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835881    8.681166   19.999500    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336439    4.401600   19.923224    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996355    6.239437   20.832964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:18:24  -5.87   +inf  -266.209348    2             
iter:   2  13:19:29  -6.66  -4.19  -266.209349    2             
iter:   3  13:20:34  -7.04  -4.26  -266.209270    2             
iter:   4  13:21:39  -6.15  -4.45  -266.209320    2             
iter:   5  13:22:44  -6.94  -4.54  -266.209261    2             
iter:   6  13:23:49  -7.07  -4.85  -266.209261    2             
iter:   7  13:24:54  -8.36  -4.98  -266.209259    2             

Converged after 7 iterations.

Dipole moment: (36.089079, 24.862716, -0.383365) |e|*Ang

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

Kinetic:       -621.155869
Potential:     +465.736217
External:        +0.000000
XC:            -121.454267
Entropy (-ST):   -0.550470
Local:          +10.939894
--------------------------
Free energy:   -266.484494
Extrapolated:  -266.209259

Fermi level: -2.62949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89390    0.23341
  0   295     -2.82824    0.21987
  0   296     -2.80051    0.21172
  0   297     -2.66464    0.14674

  1   294     -2.95513    0.24073
  1   295     -2.90813    0.23548
  1   296     -2.86796    0.22891
  1   297     -2.74321    0.18929


No gap

Forces in eV/Ang:
  0 Cu   -0.00126    0.00369    0.04133
  1 Cu    0.00292   -0.00188    0.04596
  2 Cu   -0.00214   -0.00210    0.04115
  3 Cu    0.00299   -0.00091    0.04688
  4 Cu    0.00129    0.00240   -0.00103
  5 Cu    0.00447    0.02421   -0.01632
  6 Cu   -0.00436   -0.00379   -0.01202
  7 Cu    0.00036    0.02126    0.00321
  8 Cu   -0.01047   -0.00383   -0.00465
  9 Cu   -0.00540   -0.00460   -0.00419
 10 Cu   -0.00267   -0.00198   -0.00297
 11 Cu   -0.00116   -0.00285    0.00680
 12 Cu   -0.01439   -0.01298    0.00772
 13 Cu    0.04280   -0.06330   -0.11251
 14 Cu   -0.01553    0.04315   -0.15619
 15 Cu    0.00368   -0.00424   -0.02208
 16 Cu   -0.00106    0.00253    0.04599
 17 Cu    0.00260    0.00346    0.03755
 18 Cu    0.00011    0.00196    0.04418
 19 Cu    0.00234   -0.00036    0.04160
 20 Cu   -0.00613    0.00036   -0.01712
 21 Cu   -0.00658    0.01924   -0.00355
 22 Cu   -0.00975    0.01745   -0.02022
 23 Cu   -0.00078    0.01741   -0.02697
 24 Cu   -0.00044   -0.00133    0.00351
 25 Cu    0.00420    0.00105   -0.00492
 26 Cu   -0.00204    0.00079    0.00439
 27 Cu    0.00079   -0.00802    0.00668
 28 Cu    0.00468   -0.01142    0.01056
 29 Cu   -0.00513   -0.01142    0.00948
 30 Cu    0.00507    0.00201    0.04520
 31 Cu   -0.00390   -0.00411    0.03723
 32 Cu   -0.01516    0.03092    0.03159
 33 Cu   -0.00552    0.01323   -0.03412
 34 Cu    0.01494   -0.00867   -0.01992
 35 Cu    0.00544    0.00051   -0.00324
 36 Cu    0.01437   -0.00765    0.02029
 37 Cu   -0.00423    0.00282    0.01654
 38 Cu    0.00288    0.00726    0.04070
 39 Cu   -0.00348    0.00036    0.04411
 40 Cu   -0.00781    0.01557   -0.03022
 41 Cu    0.00423   -0.00907   -0.00832
 42 Cu    0.01039    0.01663   -0.02312
 43 Cu   -0.00430   -0.00035   -0.00094
 44 Cu    0.00152   -0.00210    0.00582
 45 Cu   -0.00108    0.00610    0.01694
 46 Cu    0.00111   -0.00143    0.01575
 47 Cu   -0.00122   -0.00240    0.00861
 48 H    -0.01198    0.00272    0.00188
 49 H     0.02995    0.00206   -0.02181
 50 H    -0.00413    0.03533   -0.02295
 51 H    -0.06040   -0.04245   -0.25384
 52 H    -0.12818    0.28130    1.38415
 53 H     0.03488   -0.01498   -0.01474
 54 H     0.03739   -0.01101   -0.02706
 55 H    -0.03616    0.03310   -0.02055
 56 H     0.11738   -0.23832   -0.13878
 57 H    -0.00017   -0.00913   -0.00946
 58 H     0.01199   -0.02342   -0.00349
 59 H     0.00537   -0.00127   -0.00087
 60 H     0.00069   -0.01007    0.00880
 61 H     0.01833    0.02302   -0.01735
 62 H     0.00774    0.00688   -0.00616
 63 H     0.05255    0.09154   -0.03491
 64 H    -0.01109    0.02191   -0.01724
 65 O    -0.02923   -0.00169    0.00853
 66 O    -0.05299   -0.36061   -0.55709
 67 O     0.00689   -0.00012    0.00135
 68 O    -0.04390    0.11649   -0.15469
 69 O     0.01059   -0.04837    0.02024
 70 O     0.02150    0.02060   -0.00157
 71 O     0.12075   -0.04889   -0.03983
 72 O    -0.04722   -0.05748    0.01862

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.165894    1.502730   14.200493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446702    3.720648   14.194721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733397    1.502580   14.209002    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016516    3.718027   14.201725    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301758    4.476720   16.303433    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986526    2.284600   16.403703    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729452    4.454286   16.333472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437876    2.253206   16.323956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935699   14.210579    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016034    8.174198   14.193674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299005    5.944508   14.202204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581345    8.177699   14.193276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584948    6.708408   16.292099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288730    8.943356   16.300397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012631    6.708548   16.286811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283187    1.504504   14.216879    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580672    3.719593   14.192172    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148375    4.478269   16.272550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577322    2.249007   16.289728    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161631    5.949065   14.190940    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445208    8.174428   14.188274    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725680    8.927000   16.280415    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699626   16.287088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155247    8.929655   16.279331    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293516    1.230314   20.080227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207521    2.108184   19.045764    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873973    2.085242   20.828326    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031755    4.056477   19.521132    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080012    3.591915   18.037533    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813855    3.536180   20.044647    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027073    4.708178   19.029475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521479    1.259285   20.734318    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378244    3.163444   19.960528    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437523    5.769295   20.820086    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695039    6.459683   20.951229    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819896    8.657758   20.062946    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001880    8.737011   19.022543    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613886    7.824733   20.429798    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969267    8.452733   18.995455    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677172    5.525757   20.226579    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530034    7.071083   20.532302    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502482    2.120044   19.994507    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016247    3.909915   19.252053    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092017    8.648734   19.961101    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887632    2.161258   21.001752    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020194    6.619917   21.061511    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835879    8.681045   19.999651    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336645    4.401462   19.923043    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996349    6.239718   20.833165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:45  -5.86   +inf  -266.209432    2             
iter:   2  13:28:50  -6.46  -4.11  -266.209291    2             
iter:   3  13:29:55  -7.11  -4.24  -266.209263    2             
iter:   4  13:31:00  -6.26  -4.53  -266.209279    2             
iter:   5  13:32:05  -7.48  -4.72  -266.209248    2             

Converged after 5 iterations.

Dipole moment: (36.101532, 24.861297, -0.383242) |e|*Ang

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

Kinetic:       -621.240278
Potential:     +465.808284
External:        +0.000000
XC:            -121.440019
Entropy (-ST):   -0.550472
Local:          +10.938001
--------------------------
Free energy:   -266.484484
Extrapolated:  -266.209248

Fermi level: -2.62955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89394    0.23341
  0   295     -2.82829    0.21987
  0   296     -2.80054    0.21171
  0   297     -2.66468    0.14674

  1   294     -2.95518    0.24072
  1   295     -2.90822    0.23549
  1   296     -2.86804    0.22892
  1   297     -2.74323    0.18927


No gap

Forces in eV/Ang:
  0 Cu   -0.00116    0.00359    0.04046
  1 Cu    0.00305   -0.00211    0.04528
  2 Cu   -0.00216   -0.00214    0.03999
  3 Cu    0.00293   -0.00114    0.04611
  4 Cu    0.00144    0.00243   -0.00074
  5 Cu    0.00473    0.02426   -0.01648
  6 Cu   -0.00441   -0.00374   -0.01207
  7 Cu    0.00033    0.02120    0.00308
  8 Cu   -0.01028   -0.00366   -0.00394
  9 Cu   -0.00564   -0.00441   -0.00401
 10 Cu   -0.00266   -0.00219   -0.00256
 11 Cu   -0.00115   -0.00275    0.00675
 12 Cu   -0.01490   -0.01320    0.00874
 13 Cu    0.04157   -0.06212   -0.11123
 14 Cu   -0.01529    0.04146   -0.15442
 15 Cu    0.00477   -0.00331   -0.02106
 16 Cu   -0.00104    0.00258    0.04533
 17 Cu    0.00248    0.00364    0.03642
 18 Cu    0.00019    0.00210    0.04355
 19 Cu    0.00236   -0.00012    0.04083
 20 Cu   -0.00646    0.00032   -0.01749
 21 Cu   -0.00657    0.01926   -0.00351
 22 Cu   -0.00992    0.01728   -0.02046
 23 Cu   -0.00088    0.01775   -0.02667
 24 Cu   -0.00056   -0.00114    0.00415
 25 Cu    0.00371    0.00094   -0.00433
 26 Cu   -0.00216    0.00069    0.00483
 27 Cu    0.00112   -0.00824    0.00751
 28 Cu    0.00462   -0.01125    0.01155
 29 Cu   -0.00569   -0.01151    0.00954
 30 Cu    0.00499    0.00196    0.04418
 31 Cu   -0.00398   -0.00429    0.03646
 32 Cu   -0.01542    0.03119    0.03121
 33 Cu   -0.00561    0.01335   -0.03401
 34 Cu    0.01488   -0.00878   -0.01948
 35 Cu    0.00567    0.00039   -0.00275
 36 Cu    0.01502   -0.00751    0.02141
 37 Cu   -0.00407    0.00261    0.01803
 38 Cu    0.00277    0.00726    0.03993
 39 Cu   -0.00339    0.00058    0.04314
 40 Cu   -0.00775    0.01551   -0.03066
 41 Cu    0.00450   -0.00920   -0.00848
 42 Cu    0.01055    0.01656   -0.02296
 43 Cu   -0.00367   -0.00069    0.00001
 44 Cu    0.00177   -0.00196    0.00659
 45 Cu   -0.00109    0.00604    0.01704
 46 Cu    0.00133   -0.00158    0.01607
 47 Cu   -0.00101   -0.00207    0.00958
 48 H    -0.00962   -0.00191    0.00193
 49 H     0.02948    0.00113   -0.02276
 50 H     0.00409    0.03376   -0.02360
 51 H    -0.03846   -0.04625   -0.25829
 52 H    -0.12593    0.28150    1.38437
 53 H     0.03607   -0.01428   -0.01595
 54 H     0.03551   -0.00950   -0.03366
 55 H    -0.03422    0.03400   -0.01945
 56 H     0.11986   -0.24104   -0.13775
 57 H    -0.00713    0.00297   -0.00601
 58 H     0.00365   -0.02334   -0.00386
 59 H     0.00299   -0.00172    0.00057
 60 H    -0.00128   -0.01092    0.02263
 61 H     0.01815    0.02397   -0.01738
 62 H     0.00788    0.00705   -0.00394
 63 H     0.06252    0.11413   -0.01589
 64 H    -0.02088    0.04155   -0.02252
 65 O    -0.02674   -0.00104    0.00944
 66 O    -0.05712   -0.35869   -0.56594
 67 O     0.00738   -0.00336   -0.00030
 68 O    -0.04687    0.10919   -0.13604
 69 O     0.01748   -0.05536    0.01875
 70 O     0.02175    0.02020   -0.00867
 71 O     0.12624   -0.05105   -0.03873
 72 O    -0.04912   -0.07591    0.01206

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   |                  |  
 |    |    CuH   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     1.165894    1.502731   14.200494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446703    3.720648   14.194725    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733397    1.502581   14.209004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016514    3.718027   14.201730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301758    4.476720   16.303434    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986529    2.284597   16.403709    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729451    4.454291   16.333473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437872    2.253203   16.323955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935697   14.210582    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016033    8.174196   14.193674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299006    5.944507   14.202204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581345    8.177700   14.193277    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584948    6.708408   16.292098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288728    8.943356   16.300396    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012631    6.708547   16.286811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283186    1.504505   14.216880    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580672    3.719593   14.192172    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148376    4.478269   16.272550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577321    2.249008   16.289727    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161630    5.949064   14.190940    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445208    8.174426   14.188275    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725679    8.927000   16.280414    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699625   16.287089    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155247    8.929654   16.279330    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293515    1.230311   20.080228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207523    2.108178   19.045761    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873988    2.085227   20.828358    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031758    4.056480   19.521113    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080024    3.591916   18.037531    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813854    3.536177   20.044649    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027075    4.708176   19.029467    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521485    1.259272   20.734352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378258    3.163442   19.960521    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437517    5.769305   20.820087    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695030    6.459676   20.951228    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819893    8.657757   20.062948    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001873    8.737006   19.022562    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613886    7.824728   20.429799    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969267    8.452727   18.995461    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677186    5.525782   20.226606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530021    7.071100   20.532296    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502482    2.120043   19.994502    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016246    3.909928   19.252054    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092018    8.648724   19.961099    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887639    2.161257   21.001746    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020180    6.619897   21.061510    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835886    8.681041   19.999631    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336662    4.401452   19.923041    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996347    6.239662   20.833153    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:04  -5.62   +inf  -266.209601    2             
iter:   2  13:38:09  -6.54  -4.25  -266.209353    2             
iter:   3  13:39:14  -6.98  -4.39  -266.209307    2             
iter:   4  13:40:19  -6.40  -4.69  -266.209250    2             
iter:   5  13:41:24  -8.05  -5.13  -266.209253    2             

Converged after 5 iterations.

Dipole moment: (36.101486, 24.860874, -0.383422) |e|*Ang

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

Kinetic:       -621.240415
Potential:     +465.804250
External:        +0.000000
XC:            -121.441630
Entropy (-ST):   -0.550471
Local:          +10.943778
--------------------------
Free energy:   -266.484489
Extrapolated:  -266.209253

Fermi level: -2.62943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89380    0.23341
  0   295     -2.82817    0.21987
  0   296     -2.80045    0.21172
  0   297     -2.66455    0.14673

  1   294     -2.95505    0.24072
  1   295     -2.90809    0.23549
  1   296     -2.86791    0.22892
  1   297     -2.74316    0.18930


No gap

Forces in eV/Ang:
  0 Cu   -0.00163    0.00385    0.04228
  1 Cu    0.00270   -0.00150    0.04650
  2 Cu   -0.00210   -0.00211    0.04249
  3 Cu    0.00291   -0.00057    0.04760
  4 Cu    0.00099    0.00236   -0.00168
  5 Cu    0.00397    0.02394   -0.01667
  6 Cu   -0.00426   -0.00379   -0.01269
  7 Cu    0.00035    0.02115    0.00293
  8 Cu   -0.01059   -0.00462   -0.00495
  9 Cu   -0.00548   -0.00451   -0.00436
 10 Cu   -0.00274   -0.00232   -0.00296
 11 Cu   -0.00088   -0.00266    0.00746
 12 Cu   -0.01444   -0.01307    0.00982
 13 Cu    0.04296   -0.06225   -0.11136
 14 Cu   -0.01472    0.04231   -0.15573
 15 Cu    0.00408   -0.00371   -0.02062
 16 Cu   -0.00092    0.00250    0.04649
 17 Cu    0.00299    0.00320    0.03872
 18 Cu   -0.00021    0.00175    0.04455
 19 Cu    0.00233   -0.00075    0.04237
 20 Cu   -0.00534    0.00043   -0.01727
 21 Cu   -0.00653    0.01927   -0.00401
 22 Cu   -0.00942    0.01796   -0.02102
 23 Cu   -0.00072    0.01794   -0.02701
 24 Cu   -0.00010   -0.00147    0.00373
 25 Cu    0.00436    0.00138   -0.00435
 26 Cu   -0.00182    0.00047    0.00408
 27 Cu    0.00037   -0.00838    0.00830
 28 Cu    0.00518   -0.01143    0.01222
 29 Cu   -0.00429   -0.01170    0.01045
 30 Cu    0.00541    0.00207    0.04630
 31 Cu   -0.00360   -0.00383    0.03788
 32 Cu   -0.01467    0.03039    0.03125
 33 Cu   -0.00533    0.01312   -0.03499
 34 Cu    0.01511   -0.00913   -0.01965
 35 Cu    0.00522    0.00082   -0.00278
 36 Cu    0.01354   -0.00754    0.02263
 37 Cu   -0.00481    0.00292    0.01945
 38 Cu    0.00305    0.00728    0.04125
 39 Cu   -0.00386    0.00002    0.04504
 40 Cu   -0.00808    0.01574   -0.03044
 41 Cu    0.00370   -0.00906   -0.00854
 42 Cu    0.01000    0.01682   -0.02378
 43 Cu   -0.00451    0.00026   -0.00089
 44 Cu    0.00092   -0.00218    0.00551
 45 Cu   -0.00083    0.00605    0.01759
 46 Cu    0.00065   -0.00147    0.01640
 47 Cu   -0.00198   -0.00249    0.00987
 48 H    -0.00851   -0.00277    0.00179
 49 H     0.02919    0.00203   -0.02242
 50 H     0.00292    0.03527   -0.02803
 51 H    -0.03526   -0.04697   -0.25654
 52 H    -0.12668    0.28151    1.38541
 53 H     0.03665   -0.01355   -0.01591
 54 H     0.03477   -0.00928   -0.03292
 55 H    -0.03537    0.03532   -0.02425
 56 H     0.11648   -0.24041   -0.13756
 57 H    -0.00649    0.00324   -0.00562
 58 H     0.00373   -0.02410   -0.00450
 59 H     0.00311   -0.00161   -0.00012
 60 H    -0.00019   -0.01008    0.02224
 61 H     0.01820    0.02403   -0.01748
 62 H     0.00795    0.00768   -0.00454
 63 H     0.06276    0.11269   -0.01579
 64 H    -0.02122    0.04036   -0.02403
 65 O    -0.03198    0.00806    0.01024
 66 O    -0.09298   -0.35137   -0.55406
 67 O     0.00517   -0.00029   -0.00121
 68 O    -0.05753    0.11758   -0.15252
 69 O     0.03211   -0.06398    0.01611
 70 O     0.02838    0.02210   -0.02178
 71 O     0.12040   -0.05377   -0.03133
 72 O    -0.04639   -0.11586   -0.00041

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   |                  |  
 |    |    CuH   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     1.165893    1.502732   14.200494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446705    3.720648   14.194733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733397    1.502583   14.209009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016512    3.718026   14.201740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301757    4.476720   16.303437    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986534    2.284592   16.403720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729448    4.454300   16.333474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437864    2.253198   16.323953    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935692   14.210589    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016032    8.174193   14.193675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299006    5.944507   14.202204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581344    8.177701   14.193278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584947    6.708409   16.292096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288726    8.943356   16.300396    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012630    6.708545   16.286814    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283184    1.504507   14.216882    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580671    3.719593   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148375    4.478268   16.272550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577320    2.249010   16.289727    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161629    5.949064   14.190939    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445210    8.174424   14.188276    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725678    8.927000   16.280412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699621   16.287090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155246    8.929651   16.279327    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293515    1.230304   20.080231    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207527    2.108167   19.045755    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874018    2.085197   20.828421    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031766    4.056484   19.521078    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080046    3.591919   18.037530    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813853    3.536172   20.044652    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027079    4.708172   19.029451    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521497    1.259246   20.734419    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378285    3.163439   19.960508    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437505    5.769324   20.820091    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695011    6.459662   20.951227    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819889    8.657755   20.062952    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001860    8.736995   19.022599    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613886    7.824717   20.429802    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969265    8.452715   18.995472    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677216    5.525828   20.226659    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529995    7.071131   20.532281    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502480    2.120045   19.994494    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016220    3.909958   19.252063    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092019    8.648708   19.961096    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887646    2.161258   21.001724    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020144    6.619852   21.061507    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835904    8.681036   19.999584    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336692    4.401431   19.923040    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996345    6.239525   20.833119    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:09  -6.73   +inf  -266.209338    2             
iter:   2  13:44:14  -7.00  -4.52  -266.209281    2             
iter:   3  13:45:19  -7.87  -4.56  -266.209280    2             

Converged after 3 iterations.

Dipole moment: (36.098562, 24.861032, -0.383269) |e|*Ang

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

Kinetic:       -621.211098
Potential:     +465.778300
External:        +0.000000
XC:            -121.445791
Entropy (-ST):   -0.550475
Local:          +10.944546
--------------------------
Free energy:   -266.484518
Extrapolated:  -266.209280

Fermi level: -2.62963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89400    0.23340
  0   295     -2.82836    0.21987
  0   296     -2.80063    0.21171
  0   297     -2.66479    0.14675

  1   294     -2.95527    0.24073
  1   295     -2.90832    0.23549
  1   296     -2.86812    0.22892
  1   297     -2.74331    0.18927


No gap

Forces in eV/Ang:
  0 Cu   -0.00057    0.00371    0.04024
  1 Cu    0.00295   -0.00214    0.04509
  2 Cu   -0.00215   -0.00202    0.04007
  3 Cu    0.00361   -0.00107    0.04615
  4 Cu    0.00172    0.00233   -0.00083
  5 Cu    0.00509    0.02451   -0.01633
  6 Cu   -0.00494   -0.00385   -0.01220
  7 Cu    0.00024    0.02153    0.00273
  8 Cu   -0.01008   -0.00345   -0.00372
  9 Cu   -0.00519   -0.00481   -0.00348
 10 Cu   -0.00277   -0.00175   -0.00223
 11 Cu   -0.00155   -0.00308    0.00730
 12 Cu   -0.01508   -0.01380    0.00876
 13 Cu    0.04181   -0.06212   -0.11207
 14 Cu   -0.01542    0.04173   -0.15642
 15 Cu    0.00454   -0.00340   -0.02176
 16 Cu   -0.00166    0.00248    0.04520
 17 Cu    0.00195    0.00362    0.03647
 18 Cu    0.00071    0.00192    0.04337
 19 Cu    0.00232   -0.00016    0.04050
 20 Cu   -0.00666    0.00043   -0.01780
 21 Cu   -0.00669    0.01895   -0.00380
 22 Cu   -0.01019    0.01718   -0.02057
 23 Cu   -0.00086    0.01725   -0.02632
 24 Cu   -0.00081   -0.00093    0.00414
 25 Cu    0.00354    0.00059   -0.00439
 26 Cu   -0.00204    0.00109    0.00484
 27 Cu    0.00114   -0.00835    0.00745
 28 Cu    0.00464   -0.01072    0.01140
 29 Cu   -0.00588   -0.01178    0.00925
 30 Cu    0.00440    0.00205    0.04401
 31 Cu   -0.00455   -0.00427    0.03638
 32 Cu   -0.01568    0.03125    0.03125
 33 Cu   -0.00540    0.01323   -0.03387
 34 Cu    0.01468   -0.00842   -0.01939
 35 Cu    0.00558    0.00012   -0.00251
 36 Cu    0.01505   -0.00807    0.02154
 37 Cu   -0.00405    0.00275    0.01857
 38 Cu    0.00286    0.00725    0.03992
 39 Cu   -0.00282    0.00055    0.04308
 40 Cu   -0.00778    0.01561   -0.03056
 41 Cu    0.00473   -0.00909   -0.00886
 42 Cu    0.01094    0.01630   -0.02296
 43 Cu   -0.00354   -0.00093    0.00004
 44 Cu    0.00185   -0.00166    0.00680
 45 Cu   -0.00133    0.00647    0.01649
 46 Cu    0.00145   -0.00172    0.01572
 47 Cu   -0.00088   -0.00166    0.00922
 48 H    -0.00900   -0.00233    0.00175
 49 H     0.02915    0.00179   -0.02248
 50 H     0.00266    0.03492   -0.02720
 51 H    -0.03683   -0.04681   -0.25636
 52 H    -0.12643    0.28163    1.38584
 53 H     0.03663   -0.01360   -0.01605
 54 H     0.03520   -0.00984   -0.03195
 55 H    -0.03480    0.03509   -0.02339
 56 H     0.11674   -0.23962   -0.13844
 57 H    -0.00523    0.00050   -0.00630
 58 H     0.00528   -0.02386   -0.00416
 59 H     0.00402   -0.00165   -0.00003
 60 H     0.00049   -0.00997    0.01861
 61 H     0.01810    0.02402   -0.01738
 62 H     0.00780    0.00755   -0.00504
 63 H     0.06017    0.10653   -0.02097
 64 H    -0.01854    0.03591   -0.02212
 65 O    -0.03060    0.00461    0.01039
 66 O    -0.08035   -0.35385   -0.55876
 67 O     0.00581   -0.00107   -0.00053
 68 O    -0.05306    0.11339   -0.14443
 69 O     0.02638   -0.06044    0.01734
 70 O     0.02641    0.01997   -0.01582
 71 O     0.12135   -0.05345   -0.03452
 72 O    -0.04660   -0.10063    0.00505

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.165892    1.502734   14.200496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446708    3.720647   14.194746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733397    1.502586   14.209017    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016508    3.718024   14.201754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301756    4.476720   16.303440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986541    2.284584   16.403736    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729443    4.454315   16.333474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437853    2.253190   16.323949    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935685   14.210600    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016029    8.174189   14.193676    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299007    5.944506   14.202204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581342    8.177704   14.193281    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584946    6.708410   16.292093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288722    8.943356   16.300394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012628    6.708543   16.286817    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283180    1.504509   14.216885    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580671    3.719594   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148376    4.478266   16.272550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577317    2.249013   16.289726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161626    5.949064   14.190938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445212    8.174421   14.188279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725676    8.927000   16.280408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699616   16.287092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155245    8.929647   16.279323    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293514    1.230294   20.080236    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207533    2.108152   19.045746    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874062    2.085153   20.828514    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031778    4.056490   19.521025    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080081    3.591923   18.037528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813851    3.536164   20.044658    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027085    4.708166   19.029429    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521514    1.259209   20.734517    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378323    3.163435   19.960488    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437489    5.769350   20.820096    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694984    6.459641   20.951226    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819883    8.657752   20.062958    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001841    8.736979   19.022651    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613885    7.824701   20.429806    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969263    8.452697   18.995489    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677257    5.525893   20.226734    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529958    7.071174   20.532261    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502474    2.120050   19.994482    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016179    3.910004   19.252076    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092019    8.648683   19.961091    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887656    2.161260   21.001691    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020089    6.619783   21.061502    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835933    8.681026   19.999514    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336736    4.401398   19.923040    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996342    6.239319   20.833069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:17  -5.78   +inf  -266.209635    2             
iter:   2  13:51:22  -6.48  -4.18  -266.209396    2             
iter:   3  13:52:27  -6.95  -4.37  -266.209356    2             
iter:   4  13:53:32  -6.70  -4.67  -266.209309    2             
iter:   5  13:54:37  -7.75  -5.30  -266.209309    2             

Converged after 5 iterations.

Dipole moment: (36.095343, 24.860404, -0.383094) |e|*Ang

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

Kinetic:       -621.226938
Potential:     +465.793972
External:        +0.000000
XC:            -121.445780
Entropy (-ST):   -0.550473
Local:          +10.944673
--------------------------
Free energy:   -266.484546
Extrapolated:  -266.209309

Fermi level: -2.62926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89364    0.23341
  0   295     -2.82800    0.21987
  0   296     -2.80028    0.21172
  0   297     -2.66439    0.14673

  1   294     -2.95488    0.24072
  1   295     -2.90792    0.23549
  1   296     -2.86775    0.22892
  1   297     -2.74299    0.18929


No gap

Forces in eV/Ang:
  0 Cu   -0.00129    0.00372    0.04176
  1 Cu    0.00279   -0.00172    0.04620
  2 Cu   -0.00212   -0.00217    0.04184
  3 Cu    0.00312   -0.00074    0.04725
  4 Cu    0.00125    0.00243   -0.00122
  5 Cu    0.00434    0.02401   -0.01639
  6 Cu   -0.00451   -0.00374   -0.01235
  7 Cu    0.00030    0.02115    0.00304
  8 Cu   -0.01046   -0.00430   -0.00457
  9 Cu   -0.00552   -0.00455   -0.00446
 10 Cu   -0.00272   -0.00224   -0.00297
 11 Cu   -0.00093   -0.00274    0.00702
 12 Cu   -0.01438   -0.01319    0.00879
 13 Cu    0.04246   -0.06221   -0.11224
 14 Cu   -0.01493    0.04177   -0.15629
 15 Cu    0.00427   -0.00362   -0.02123
 16 Cu   -0.00117    0.00257    0.04620
 17 Cu    0.00263    0.00336    0.03813
 18 Cu    0.00010    0.00189    0.04435
 19 Cu    0.00233   -0.00054    0.04193
 20 Cu   -0.00582    0.00037   -0.01725
 21 Cu   -0.00662    0.01927   -0.00375
 22 Cu   -0.00968    0.01780   -0.02069
 23 Cu   -0.00076    0.01788   -0.02727
 24 Cu   -0.00025   -0.00129    0.00371
 25 Cu    0.00415    0.00115   -0.00444
 26 Cu   -0.00189    0.00055    0.00427
 27 Cu    0.00062   -0.00830    0.00757
 28 Cu    0.00517   -0.01136    0.01141
 29 Cu   -0.00453   -0.01148    0.00945
 30 Cu    0.00509    0.00197    0.04569
 31 Cu   -0.00393   -0.00399    0.03748
 32 Cu   -0.01501    0.03060    0.03142
 33 Cu   -0.00534    0.01322   -0.03447
 34 Cu    0.01501   -0.00896   -0.01960
 35 Cu    0.00529    0.00067   -0.00267
 36 Cu    0.01379   -0.00765    0.02180
 37 Cu   -0.00447    0.00277    0.01853
 38 Cu    0.00298    0.00735    0.04096
 39 Cu   -0.00350    0.00022    0.04458
 40 Cu   -0.00795    0.01564   -0.03028
 41 Cu    0.00405   -0.00916   -0.00843
 42 Cu    0.01034    0.01676   -0.02334
 43 Cu   -0.00425   -0.00006   -0.00068
 44 Cu    0.00113   -0.00204    0.00570
 45 Cu   -0.00101    0.00613    0.01680
 46 Cu    0.00064   -0.00131    0.01575
 47 Cu   -0.00174   -0.00229    0.00927
 48 H    -0.00905   -0.00181    0.00156
 49 H     0.02903    0.00194   -0.02289
 50 H     0.00198    0.03525   -0.02763
 51 H    -0.03912   -0.04661   -0.25543
 52 H    -0.12684    0.28182    1.38565
 53 H     0.03695   -0.01341   -0.01612
 54 H     0.03580   -0.01033   -0.03047
 55 H    -0.03500    0.03551   -0.02399
 56 H     0.11583   -0.23919   -0.13833
 57 H    -0.00303   -0.00351   -0.00751
 58 H     0.00790   -0.02411   -0.00409
 59 H     0.00522   -0.00168   -0.00050
 60 H     0.00137   -0.00962    0.01319
 61 H     0.01836    0.02372   -0.01750
 62 H     0.00775    0.00729   -0.00610
 63 H     0.05621    0.09761   -0.02849
 64 H    -0.01479    0.02853   -0.01997
 65 O    -0.03043    0.00530    0.01064
 66 O    -0.08286   -0.35408   -0.55602
 67 O     0.00611   -0.00053    0.00015
 68 O    -0.05521    0.11494   -0.14750
 69 O     0.02318   -0.05735    0.01779
 70 O     0.02443    0.01995   -0.01146
 71 O     0.12036   -0.05319   -0.03490
 72 O    -0.04632   -0.08812    0.00901

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   |                  |  
 |    |    CuH   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     1.165891    1.502737   14.200497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446712    3.720646   14.194763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733396    1.502589   14.209027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016503    3.718023   14.201774    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301755    4.476720   16.303445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986551    2.284573   16.403757    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729438    4.454335   16.333474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437837    2.253179   16.323943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935675   14.210614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016025    8.174184   14.193677    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299008    5.944505   14.202203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581340    8.177708   14.193284    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584945    6.708411   16.292089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288717    8.943356   16.300392    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012627    6.708539   16.286821    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283176    1.504513   14.216889    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580670    3.719595   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148376    4.478264   16.272550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577314    2.249017   16.289726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161623    5.949063   14.190937    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445214    8.174416   14.188282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725673    8.927000   16.280403    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699610   16.287095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155244    8.929642   16.279318    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293513    1.230281   20.080241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207540    2.108130   19.045733    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874120    2.085094   20.828638    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031793    4.056497   19.520955    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080127    3.591929   18.037525    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813849    3.536154   20.044665    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027094    4.708157   19.029400    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521537    1.259160   20.734648    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378373    3.163430   19.960461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437470    5.769381   20.820101    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694952    6.459612   20.951224    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819877    8.657749   20.062965    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001818    8.736959   19.022714    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613885    7.824679   20.429811    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969261    8.452672   18.995510    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677308    5.525968   20.226825    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529913    7.071221   20.532237    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502467    2.120057   19.994466    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016120    3.910065   19.252098    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092020    8.648651   19.961085    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887667    2.161264   21.001645    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020017    6.619694   21.061496    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835969    8.681013   19.999424    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336794    4.401353   19.923039    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996339    6.239054   20.833006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:21  -6.64   +inf  -266.209482    2             
iter:   2  13:57:26  -6.46  -4.21  -266.209370    2             
iter:   3  13:58:31  -7.27  -4.29  -266.209342    2             
iter:   4  13:59:36  -7.88  -5.08  -266.209340    2             

Converged after 4 iterations.

Dipole moment: (36.090622, 24.860001, -0.383285) |e|*Ang

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

Kinetic:       -621.184191
Potential:     +465.757016
External:        +0.000000
XC:            -121.452113
Entropy (-ST):   -0.550465
Local:          +10.945180
--------------------------
Free energy:   -266.484572
Extrapolated:  -266.209340

Fermi level: -2.62926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89361    0.23340
  0   295     -2.82799    0.21987
  0   296     -2.80028    0.21172
  0   297     -2.66438    0.14673

  1   294     -2.95486    0.24072
  1   295     -2.90792    0.23549
  1   296     -2.86774    0.22892
  1   297     -2.74301    0.18931


No gap

Forces in eV/Ang:
  0 Cu   -0.00130    0.00375    0.04223
  1 Cu    0.00275   -0.00172    0.04664
  2 Cu   -0.00211   -0.00215    0.04230
  3 Cu    0.00316   -0.00077    0.04770
  4 Cu    0.00122    0.00230   -0.00109
  5 Cu    0.00432    0.02403   -0.01628
  6 Cu   -0.00448   -0.00382   -0.01224
  7 Cu    0.00031    0.02119    0.00316
  8 Cu   -0.01034   -0.00438   -0.00487
  9 Cu   -0.00542   -0.00454   -0.00440
 10 Cu   -0.00281   -0.00232   -0.00303
 11 Cu   -0.00112   -0.00271    0.00702
 12 Cu   -0.01509   -0.01323    0.00957
 13 Cu    0.04212   -0.06182   -0.11156
 14 Cu   -0.01470    0.04181   -0.15542
 15 Cu    0.00476   -0.00340   -0.02106
 16 Cu   -0.00117    0.00256    0.04666
 17 Cu    0.00265    0.00336    0.03860
 18 Cu    0.00010    0.00187    0.04469
 19 Cu    0.00233   -0.00053    0.04234
 20 Cu   -0.00570    0.00044   -0.01723
 21 Cu   -0.00654    0.01925   -0.00368
 22 Cu   -0.00967    0.01781   -0.02068
 23 Cu   -0.00080    0.01790   -0.02697
 24 Cu   -0.00030   -0.00124    0.00366
 25 Cu    0.00401    0.00123   -0.00461
 26 Cu   -0.00185    0.00059    0.00385
 27 Cu    0.00064   -0.00841    0.00779
 28 Cu    0.00488   -0.01123    0.01177
 29 Cu   -0.00512   -0.01182    0.00990
 30 Cu    0.00508    0.00201    0.04616
 31 Cu   -0.00392   -0.00399    0.03804
 32 Cu   -0.01500    0.03059    0.03149
 33 Cu   -0.00535    0.01314   -0.03437
 34 Cu    0.01499   -0.00907   -0.01995
 35 Cu    0.00539    0.00059   -0.00304
 36 Cu    0.01433   -0.00753    0.02213
 37 Cu   -0.00460    0.00273    0.01909
 38 Cu    0.00300    0.00735    0.04142
 39 Cu   -0.00353    0.00021    0.04498
 40 Cu   -0.00805    0.01572   -0.03025
 41 Cu    0.00402   -0.00907   -0.00844
 42 Cu    0.01026    0.01672   -0.02326
 43 Cu   -0.00407   -0.00003   -0.00075
 44 Cu    0.00115   -0.00196    0.00570
 45 Cu   -0.00099    0.00604    0.01703
 46 Cu    0.00118   -0.00157    0.01601
 47 Cu   -0.00142   -0.00223    0.00935
 48 H    -0.00952   -0.00106    0.00150
 49 H     0.02882    0.00192   -0.02305
 50 H     0.00115    0.03527   -0.02740
 51 H    -0.04147   -0.04633   -0.25456
 52 H    -0.12699    0.28228    1.38638
 53 H     0.03708   -0.01337   -0.01608
 54 H     0.03647   -0.01103   -0.02858
 55 H    -0.03474    0.03564   -0.02392
 56 H     0.11502   -0.23789   -0.13907
 57 H    -0.00048   -0.00843   -0.00881
 58 H     0.01103   -0.02438   -0.00381
 59 H     0.00688   -0.00178   -0.00085
 60 H     0.00257   -0.00930    0.00682
 61 H     0.01852    0.02346   -0.01745
 62 H     0.00760    0.00698   -0.00707
 63 H     0.05148    0.08632   -0.03774
 64 H    -0.01023    0.01972   -0.01727
 65 O    -0.03003    0.00393    0.01139
 66 O    -0.07775   -0.35565   -0.55953
 67 O     0.00621   -0.00047    0.00116
 68 O    -0.05347    0.11313   -0.14400
 69 O     0.01834   -0.05385    0.01882
 70 O     0.02275    0.01827   -0.00581
 71 O     0.11935   -0.05295   -0.03660
 72 O    -0.04583   -0.07386    0.01415

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   |                  |  
 |    |    CuH   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     1.165889    1.502740   14.200499    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446717    3.720645   14.194783    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733396    1.502593   14.209040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016496    3.718021   14.201798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301754    4.476720   16.303452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986564    2.284560   16.403785    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729431    4.454359   16.333475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437817    2.253165   16.323936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935662   14.210631    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016021    8.174176   14.193678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299010    5.944503   14.202203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581337    8.177713   14.193287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584943    6.708412   16.292083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288711    8.943356   16.300389    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012625    6.708534   16.286826    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283171    1.504517   14.216893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580669    3.719596   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148375    4.478261   16.272550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577310    2.249022   16.289725    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161618    5.949062   14.190935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445217    8.174410   14.188286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725670    8.927000   16.280397    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439424    6.699601   16.287097    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155243    8.929635   16.279311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293511    1.230265   20.080248    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207549    2.108104   19.045717    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874193    2.085019   20.828794    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031808    4.056508   19.520868    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080185    3.591936   18.037521    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813848    3.536141   20.044674    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027106    4.708143   19.029368    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521567    1.259098   20.734813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378435    3.163427   19.960426    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437451    5.769410   20.820106    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694916    6.459575   20.951222    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819872    8.657744   20.062973    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001790    8.736934   19.022782    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613885    7.824650   20.429818    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969257    8.452640   18.995535    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677364    5.526043   20.226924    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529864    7.071265   20.532211    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502459    2.120065   19.994447    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016048    3.910142   19.252124    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092022    8.648611   19.961080    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887681    2.161267   21.001588    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019934    6.619587   21.061490    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836012    8.680993   19.999320    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336864    4.401296   19.923036    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996335    6.238741   20.832933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:03:29  -6.90   +inf  -266.209337    2             
iter:   2  14:04:34  -7.58  -4.66  -266.209350    2             
iter:   3  14:05:39  -7.96  -4.92  -266.209344    2             

Converged after 3 iterations.

Dipole moment: (36.085461, 24.859529, -0.382606) |e|*Ang

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

Kinetic:       -621.234051
Potential:     +465.803578
External:        +0.000000
XC:            -121.449129
Entropy (-ST):   -0.550485
Local:          +10.945501
--------------------------
Free energy:   -266.484586
Extrapolated:  -266.209344

Fermi level: -2.62925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89363    0.23341
  0   295     -2.82798    0.21986
  0   296     -2.80026    0.21171
  0   297     -2.66438    0.14673

  1   294     -2.95489    0.24073
  1   295     -2.90793    0.23549
  1   296     -2.86775    0.22892
  1   297     -2.74289    0.18925


No gap

Forces in eV/Ang:
  0 Cu   -0.00146    0.00387    0.04075
  1 Cu    0.00280   -0.00160    0.04519
  2 Cu   -0.00212   -0.00200    0.04081
  3 Cu    0.00295   -0.00065    0.04622
  4 Cu    0.00116    0.00246   -0.00193
  5 Cu    0.00419    0.02418   -0.01721
  6 Cu   -0.00436   -0.00372   -0.01303
  7 Cu    0.00033    0.02134    0.00235
  8 Cu   -0.01062   -0.00427   -0.00473
  9 Cu   -0.00582   -0.00458   -0.00501
 10 Cu   -0.00270   -0.00231   -0.00334
 11 Cu   -0.00060   -0.00278    0.00644
 12 Cu   -0.01416   -0.01322    0.00881
 13 Cu    0.04237   -0.06200   -0.11242
 14 Cu   -0.01478    0.04124   -0.15614
 15 Cu    0.00438   -0.00351   -0.02110
 16 Cu   -0.00099    0.00238    0.04518
 17 Cu    0.00281    0.00325    0.03712
 18 Cu   -0.00006    0.00171    0.04333
 19 Cu    0.00232   -0.00064    0.04093
 20 Cu   -0.00567    0.00037   -0.01791
 21 Cu   -0.00658    0.01907   -0.00442
 22 Cu   -0.00957    0.01764   -0.02144
 23 Cu   -0.00075    0.01801   -0.02769
 24 Cu   -0.00001   -0.00114    0.00364
 25 Cu    0.00429    0.00109   -0.00444
 26 Cu   -0.00189    0.00051    0.00413
 27 Cu    0.00062   -0.00831    0.00764
 28 Cu    0.00541   -0.01137    0.01146
 29 Cu   -0.00427   -0.01131    0.00943
 30 Cu    0.00526    0.00215    0.04468
 31 Cu   -0.00375   -0.00389    0.03642
 32 Cu   -0.01489    0.03082    0.03066
 33 Cu   -0.00540    0.01324   -0.03530
 34 Cu    0.01520   -0.00895   -0.01974
 35 Cu    0.00526    0.00061   -0.00277
 36 Cu    0.01346   -0.00760    0.02195
 37 Cu   -0.00445    0.00265    0.01867
 38 Cu    0.00298    0.00716    0.03989
 39 Cu   -0.00369    0.00010    0.04356
 40 Cu   -0.00799    0.01566   -0.03107
 41 Cu    0.00391   -0.00918   -0.00915
 42 Cu    0.01019    0.01659   -0.02414
 43 Cu   -0.00438   -0.00012   -0.00073
 44 Cu    0.00090   -0.00191    0.00548
 45 Cu   -0.00097    0.00608    0.01691
 46 Cu    0.00035   -0.00114    0.01585
 47 Cu   -0.00195   -0.00223    0.00944
 48 H    -0.00981   -0.00032    0.00127
 49 H     0.02868    0.00194   -0.02354
 50 H     0.00010    0.03540   -0.02735
 51 H    -0.04542   -0.04595   -0.25317
 52 H    -0.12739    0.28252    1.38611
 53 H     0.03743   -0.01321   -0.01621
 54 H     0.03734   -0.01191   -0.02637
 55 H    -0.03471    0.03585   -0.02413
 56 H     0.11406   -0.23710   -0.13915
 57 H     0.00256   -0.01419   -0.01044
 58 H     0.01470   -0.02467   -0.00355
 59 H     0.00855   -0.00187   -0.00135
 60 H     0.00385   -0.00888   -0.00072
 61 H     0.01879    0.02311   -0.01753
 62 H     0.00747    0.00663   -0.00838
 63 H     0.04599    0.07368   -0.04828
 64 H    -0.00491    0.00948   -0.01406
 65 O    -0.02934    0.00290    0.01165
 66 O    -0.07474   -0.35668   -0.55724
 67 O     0.00668   -0.00025    0.00198
 68 O    -0.05355    0.11269   -0.14297
 69 O     0.01253   -0.04933    0.01986
 70 O     0.01990    0.01711    0.00112
 71 O     0.11887   -0.05273   -0.03850
 72 O    -0.04551   -0.05464    0.02062

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   |                  |  
 |    |    CuH   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     1.165886    1.502743   14.200501    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446722    3.720644   14.194808    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733396    1.502599   14.209055    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016489    3.718018   14.201828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301752    4.476720   16.303460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986579    2.284544   16.403817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729422    4.454389   16.333476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437793    2.253148   16.323928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935647   14.210652    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016015    8.174168   14.193680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299012    5.944501   14.202202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581334    8.177718   14.193291    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584941    6.708413   16.292077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288704    8.943356   16.300385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012623    6.708529   16.286832    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283164    1.504522   14.216898    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580667    3.719598   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148374    4.478258   16.272551    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577304    2.249028   16.289724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161612    5.949061   14.190932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445220    8.174403   14.188291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725666    8.927000   16.280389    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699591   16.287101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155240    8.929627   16.279303    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293508    1.230248   20.080256    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207559    2.108071   19.045695    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874281    2.084928   20.828985    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031819    4.056520   19.520765    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080257    3.591946   18.037515    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813846    3.536126   20.044684    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027123    4.708125   19.029332    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521603    1.259023   20.735015    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378508    3.163425   19.960381    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437435    5.769432   20.820107    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694880    6.459528   20.951220    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819871    8.657738   20.062982    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001759    8.736904   19.022846    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613885    7.824614   20.429826    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969251    8.452600   18.995562    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677419    5.526103   20.227020    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529817    7.071293   20.532187    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502450    2.120072   19.994426    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015965    3.910233   19.252157    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092025    8.648562   19.961076    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887698    2.161268   21.001521    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019844    6.619464   21.061485    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836058    8.680966   19.999210    ( 0.0000,  0.0000,  0.0000)
  71 O      1.336948    4.401226   19.923029    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996332    6.238400   20.832859    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:08:28  -5.74   +inf  -266.210787    2             
iter:   2  14:09:33  -5.37  -3.69  -266.210106    2             
iter:   3  14:10:38  -6.28  -3.76  -266.209354    2             
iter:   4  14:11:43  -7.61  -5.06  -266.209345    2             

Converged after 4 iterations.

Dipole moment: (36.079453, 24.858778, -0.382889) |e|*Ang

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

Kinetic:       -621.134706
Potential:     +465.716493
External:        +0.000000
XC:            -121.461224
Entropy (-ST):   -0.550467
Local:          +10.945326
--------------------------
Free energy:   -266.484578
Extrapolated:  -266.209345

Fermi level: -2.62906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89339    0.23340
  0   295     -2.82778    0.21986
  0   296     -2.80007    0.21171
  0   297     -2.66419    0.14673

  1   294     -2.95466    0.24072
  1   295     -2.90775    0.23549
  1   296     -2.86755    0.22892
  1   297     -2.74280    0.18930


No gap

Forces in eV/Ang:
  0 Cu   -0.00124    0.00375    0.04198
  1 Cu    0.00274   -0.00177    0.04633
  2 Cu   -0.00211   -0.00218    0.04205
  3 Cu    0.00325   -0.00079    0.04742
  4 Cu    0.00122    0.00224   -0.00130
  5 Cu    0.00438    0.02399   -0.01645
  6 Cu   -0.00457   -0.00386   -0.01257
  7 Cu    0.00026    0.02115    0.00287
  8 Cu   -0.01018   -0.00452   -0.00496
  9 Cu   -0.00530   -0.00453   -0.00438
 10 Cu   -0.00285   -0.00236   -0.00300
 11 Cu   -0.00126   -0.00270    0.00716
 12 Cu   -0.01556   -0.01330    0.01049
 13 Cu    0.04150   -0.06119   -0.11063
 14 Cu   -0.01437    0.04110   -0.15385
 15 Cu    0.00542   -0.00302   -0.02021
 16 Cu   -0.00124    0.00260    0.04634
 17 Cu    0.00260    0.00339    0.03830
 18 Cu    0.00015    0.00187    0.04434
 19 Cu    0.00235   -0.00052    0.04204
 20 Cu   -0.00569    0.00051   -0.01760
 21 Cu   -0.00657    0.01927   -0.00392
 22 Cu   -0.00968    0.01790   -0.02110
 23 Cu   -0.00083    0.01804   -0.02696
 24 Cu   -0.00041   -0.00119    0.00363
 25 Cu    0.00382    0.00125   -0.00453
 26 Cu   -0.00178    0.00056    0.00362
 27 Cu    0.00060   -0.00857    0.00848
 28 Cu    0.00473   -0.01120    0.01238
 29 Cu   -0.00535   -0.01201    0.01058
 30 Cu    0.00503    0.00198    0.04589
 31 Cu   -0.00398   -0.00402    0.03778
 32 Cu   -0.01501    0.03050    0.03116
 33 Cu   -0.00525    0.01312   -0.03462
 34 Cu    0.01491   -0.00917   -0.02001
 35 Cu    0.00540    0.00058   -0.00301
 36 Cu    0.01459   -0.00750    0.02290
 37 Cu   -0.00467    0.00273    0.01978
 38 Cu    0.00301    0.00739    0.04113
 39 Cu   -0.00349    0.00023    0.04469
 40 Cu   -0.00807    0.01582   -0.03053
 41 Cu    0.00403   -0.00906   -0.00864
 42 Cu    0.01030    0.01673   -0.02347
 43 Cu   -0.00382    0.00004   -0.00069
 44 Cu    0.00118   -0.00191    0.00564
 45 Cu   -0.00096    0.00608    0.01752
 46 Cu    0.00145   -0.00165    0.01656
 47 Cu   -0.00125   -0.00216    0.00986
 48 H    -0.01040    0.00086    0.00120
 49 H     0.02846    0.00202   -0.02348
 50 H    -0.00130    0.03566   -0.02757
 51 H    -0.04829   -0.04592   -0.25204
 52 H    -0.12769    0.28321    1.38725
 53 H     0.03756   -0.01333   -0.01629
 54 H     0.03817   -0.01279   -0.02413
 55 H    -0.03457    0.03611   -0.02460
 56 H     0.11257   -0.23516   -0.14052
 57 H     0.00565   -0.02035   -0.01215
 58 H     0.01860   -0.02469   -0.00315
 59 H     0.01052   -0.00200   -0.00155
 60 H     0.00521   -0.00843   -0.00832
 61 H     0.01898    0.02285   -0.01741
 62 H     0.00731    0.00633   -0.00959
 63 H     0.04000    0.06031   -0.05978
 64 H     0.00075   -0.00075   -0.01046
 65 O    -0.02858    0.00149    0.01278
 66 O    -0.06704   -0.36044   -0.56410
 67 O     0.00683    0.00015    0.00389
 68 O    -0.05155    0.11150   -0.14101
 69 O     0.00345   -0.04227    0.02146
 70 O     0.01626    0.01556    0.01158
 71 O     0.11646   -0.05163   -0.04123
 72 O    -0.04511   -0.02667    0.02978

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   |                  |  
 |    |    CuH   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     1.165883    1.502747   14.200502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446730    3.720642   14.194837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733395    1.502604   14.209073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016479    3.718015   14.201863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301749    4.476719   16.303471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986597    2.284526   16.403859    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729413    4.454424   16.333479    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437765    2.253127   16.323919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935630   14.210676    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016009    8.174157   14.193682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299014    5.944500   14.202201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581331    8.177725   14.193295    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584938    6.708415   16.292070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288694    8.943356   16.300382    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012620    6.708523   16.286840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283156    1.504528   14.216905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580666    3.719600   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148373    4.478254   16.272552    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577298    2.249035   16.289725    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161606    5.949061   14.190928    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445224    8.174395   14.188296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725661    8.927000   16.280380    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439424    6.699579   16.287106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155238    8.929617   16.279293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293504    1.230229   20.080265    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207571    2.108031   19.045668    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874383    2.084818   20.829213    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031823    4.056536   19.520646    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080344    3.591958   18.037507    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813846    3.536108   20.044696    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027146    4.708099   19.029297    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521648    1.258935   20.735256    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378592    3.163427   19.960326    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437425    5.769439   20.820103    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694850    6.459470   20.951218    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819876    8.657730   20.062991    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001728    8.736870   19.022896    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613887    7.824569   20.429836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969245    8.452550   18.995590    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677466    5.526130   20.227098    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529781    7.071291   20.532170    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502441    2.120078   19.994403    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015881    3.910335   19.252191    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092029    8.648504   19.961076    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887719    2.161266   21.001445    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019758    6.619335   21.061483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836103    8.680928   19.999107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337044    4.401143   19.923013    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996330    6.238064   20.832794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:14:31  -6.84   +inf  -266.209309    2             
iter:   2  14:15:36  -7.01  -4.51  -266.209347    2             
iter:   3  14:16:41  -7.90  -4.50  -266.209309    2             

Converged after 3 iterations.

Dipole moment: (36.074621, 24.857991, -0.382428) |e|*Ang

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

Kinetic:       -621.273372
Potential:     +465.843542
External:        +0.000000
XC:            -121.449154
Entropy (-ST):   -0.550484
Local:          +10.944917
--------------------------
Free energy:   -266.484551
Extrapolated:  -266.209309

Fermi level: -2.62864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89306    0.23341
  0   295     -2.82737    0.21987
  0   296     -2.79965    0.21171
  0   297     -2.66377    0.14673

  1   294     -2.95428    0.24073
  1   295     -2.90728    0.23548
  1   296     -2.86714    0.22892
  1   297     -2.74240    0.18931


No gap

Forces in eV/Ang:
  0 Cu   -0.00168    0.00399    0.04185
  1 Cu    0.00289   -0.00150    0.04643
  2 Cu   -0.00212   -0.00183    0.04195
  3 Cu    0.00265   -0.00057    0.04744
  4 Cu    0.00107    0.00259   -0.00086
  5 Cu    0.00398    0.02432   -0.01631
  6 Cu   -0.00405   -0.00360   -0.01179
  7 Cu    0.00047    0.02146    0.00345
  8 Cu   -0.01108   -0.00418   -0.00398
  9 Cu   -0.00660   -0.00452   -0.00524
 10 Cu   -0.00267   -0.00255   -0.00311
 11 Cu    0.00011   -0.00274    0.00612
 12 Cu   -0.01314   -0.01298    0.00785
 13 Cu    0.04269   -0.06240   -0.11371
 14 Cu   -0.01494    0.04103   -0.15777
 15 Cu    0.00384   -0.00385   -0.02170
 16 Cu   -0.00072    0.00221    0.04651
 17 Cu    0.00303    0.00316    0.03836
 18 Cu   -0.00026    0.00160    0.04466
 19 Cu    0.00230   -0.00069    0.04216
 20 Cu   -0.00553    0.00024   -0.01669
 21 Cu   -0.00645    0.01887   -0.00320
 22 Cu   -0.00946    0.01733   -0.02032
 23 Cu   -0.00077    0.01836   -0.02777
 24 Cu    0.00037   -0.00105    0.00453
 25 Cu    0.00461    0.00101   -0.00374
 26 Cu   -0.00196    0.00044    0.00510
 27 Cu    0.00072   -0.00805    0.00748
 28 Cu    0.00600   -0.01166    0.01130
 29 Cu   -0.00369   -0.01050    0.00890
 30 Cu    0.00547    0.00234    0.04586
 31 Cu   -0.00353   -0.00379    0.03765
 32 Cu   -0.01483    0.03114    0.03174
 33 Cu   -0.00563    0.01338   -0.03421
 34 Cu    0.01569   -0.00899   -0.01908
 35 Cu    0.00532    0.00058   -0.00226
 36 Cu    0.01261   -0.00734    0.02127
 37 Cu   -0.00415    0.00221    0.01808
 38 Cu    0.00290    0.00698    0.04118
 39 Cu   -0.00387    0.00007    0.04478
 40 Cu   -0.00804    0.01551   -0.03006
 41 Cu    0.00384   -0.00936   -0.00810
 42 Cu    0.00995    0.01639   -0.02310
 43 Cu   -0.00466   -0.00031    0.00004
 44 Cu    0.00060   -0.00187    0.00629
 45 Cu   -0.00102    0.00565    0.01676
 46 Cu   -0.00035   -0.00043    0.01559
 47 Cu   -0.00243   -0.00229    0.00962
 48 H    -0.01060    0.00138    0.00093
 49 H     0.02834    0.00192   -0.02408
 50 H    -0.00283    0.03573   -0.02744
 51 H    -0.05398   -0.04535   -0.24986
 52 H    -0.12808    0.28331    1.38584
 53 H     0.03801   -0.01308   -0.01649
 54 H     0.03904   -0.01367   -0.02183
 55 H    -0.03450    0.03617   -0.02483
 56 H     0.11169   -0.23486   -0.13983
 57 H     0.00857   -0.02603   -0.01383
 58 H     0.02215   -0.02499   -0.00290
 59 H     0.01185   -0.00221   -0.00203
 60 H     0.00634   -0.00811   -0.01539
 61 H     0.01932    0.02258   -0.01760
 62 H     0.00720    0.00597   -0.01089
 63 H     0.03496    0.04898   -0.06942
 64 H     0.00583   -0.01032   -0.00732
 65 O    -0.02778   -0.00048    0.01278
 66 O    -0.06250   -0.36017   -0.55624
 67 O     0.00717    0.00031    0.00450
 68 O    -0.05096    0.11095   -0.13891
 69 O    -0.00330   -0.03746    0.02270
 70 O     0.01282    0.01433    0.01887
 71 O     0.11678   -0.05129   -0.04339
 72 O    -0.04489   -0.00551    0.03686

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   |                  |  
 |    |    CuH   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     1.165878    1.502752   14.200505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446737    3.720640   14.194874    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733395    1.502611   14.209095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016469    3.718011   14.201907    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301748    4.476720   16.303483    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986620    2.284502   16.403909    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729402    4.454468   16.333480    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437728    2.253101   16.323905    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935608   14.210707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016002    8.174144   14.193685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299018    5.944497   14.202200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581326    8.177733   14.193301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584934    6.708417   16.292061    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288684    8.943356   16.300377    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012618    6.708516   16.286850    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283147    1.504535   14.216913    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580663    3.719603   14.192174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148370    4.478250   16.272553    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577289    2.249043   16.289724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161596    5.949060   14.190925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445228    8.174384   14.188303    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725655    8.926998   16.280368    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439422    6.699565   16.287112    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155233    8.929604   16.279281    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293496    1.230209   20.080276    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207585    2.107980   19.045631    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874510    2.084679   20.829503    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031811    4.056556   19.520500    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080456    3.591976   18.037497    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813848    3.536085   20.044710    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027180    4.708063   19.029260    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521707    1.258824   20.735561    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378695    3.163434   19.960255    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437427    5.769419   20.820090    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694828    6.459394   20.951218    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819891    8.657719   20.063002    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001693    8.736827   19.022925    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613889    7.824510   20.429848    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969235    8.452484   18.995619    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677501    5.526107   20.227148    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529759    7.071240   20.532164    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502434    2.120079   19.994378    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015793    3.910458   19.252239    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092036    8.648430   19.961083    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887747    2.161259   21.001355    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019679    6.619191   21.061486    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836146    8.680872   19.999015    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337164    4.401038   19.922982    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996329    6.237735   20.832744    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:30  -6.27   +inf  -266.209425    2             
iter:   2  14:20:35  -6.79  -4.39  -266.209311    2             
iter:   3  14:21:40  -7.48  -4.36  -266.209298    2             

Converged after 3 iterations.

Dipole moment: (36.068764, 24.856977, -0.382799) |e|*Ang

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

Kinetic:       -620.998958
Potential:     +465.597768
External:        +0.000000
XC:            -121.477226
Entropy (-ST):   -0.550437
Local:          +10.944336
--------------------------
Free energy:   -266.484517
Extrapolated:  -266.209298

Fermi level: -2.62918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89337    0.23338
  0   295     -2.82786    0.21985
  0   296     -2.80017    0.21171
  0   297     -2.66425    0.14670

  1   294     -2.95471    0.24072
  1   295     -2.90791    0.23550
  1   296     -2.86765    0.22891
  1   297     -2.74289    0.18929


No gap

Forces in eV/Ang:
  0 Cu   -0.00071    0.00333    0.04217
  1 Cu    0.00227   -0.00184    0.04596
  2 Cu   -0.00197   -0.00279    0.04208
  3 Cu    0.00430   -0.00083    0.04712
  4 Cu    0.00154    0.00193   -0.00189
  5 Cu    0.00517    0.02332   -0.01668
  6 Cu   -0.00588   -0.00409   -0.01351
  7 Cu   -0.00031    0.02060    0.00220
  8 Cu   -0.00900   -0.00530   -0.00611
  9 Cu   -0.00353   -0.00476   -0.00398
 10 Cu   -0.00277   -0.00213   -0.00316
 11 Cu   -0.00261   -0.00291    0.00813
 12 Cu   -0.01834   -0.01404    0.01453
 13 Cu    0.03947   -0.05873   -0.10642
 14 Cu   -0.01292    0.03893   -0.14732
 15 Cu    0.00828   -0.00132   -0.01694
 16 Cu   -0.00225    0.00326    0.04560
 17 Cu    0.00202    0.00356    0.03799
 18 Cu    0.00071    0.00231    0.04364
 19 Cu    0.00227   -0.00059    0.04168
 20 Cu   -0.00600    0.00085   -0.01887
 21 Cu   -0.00709    0.01979   -0.00498
 22 Cu   -0.01005    0.01900   -0.02233
 23 Cu   -0.00064    0.01798   -0.02723
 24 Cu   -0.00092   -0.00101    0.00211
 25 Cu    0.00283    0.00158   -0.00519
 26 Cu   -0.00166    0.00045    0.00176
 27 Cu    0.00007   -0.00950    0.01045
 28 Cu    0.00355   -0.01040    0.01430
 29 Cu   -0.00629   -0.01389    0.01321
 30 Cu    0.00435    0.00136    0.04580
 31 Cu   -0.00459   -0.00416    0.03745
 32 Cu   -0.01525    0.02929    0.03037
 33 Cu   -0.00424    0.01281   -0.03537
 34 Cu    0.01372   -0.00951   -0.02076
 35 Cu    0.00500    0.00064   -0.00324
 36 Cu    0.01623   -0.00804    0.02638
 37 Cu   -0.00565    0.00358    0.02297
 38 Cu    0.00345    0.00809    0.04053
 39 Cu   -0.00284    0.00018    0.04442
 40 Cu   -0.00796    0.01629   -0.03117
 41 Cu    0.00422   -0.00884   -0.00949
 42 Cu    0.01119    0.01731   -0.02420
 43 Cu   -0.00302    0.00075   -0.00154
 44 Cu    0.00156   -0.00161    0.00408
 45 Cu   -0.00059    0.00731    0.01940
 46 Cu    0.00291   -0.00296    0.01863
 47 Cu   -0.00035   -0.00161    0.01109
 48 H    -0.01136    0.00305    0.00106
 49 H     0.02815    0.00221   -0.02297
 50 H    -0.00448    0.03610   -0.02762
 51 H    -0.05427   -0.04591   -0.24952
 52 H    -0.12842    0.28472    1.38918
 53 H     0.03794   -0.01387   -0.01651
 54 H     0.03989   -0.01458   -0.02015
 55 H    -0.03457    0.03612   -0.02538
 56 H     0.10913   -0.23098   -0.14315
 57 H     0.01089   -0.03097   -0.01504
 58 H     0.02545   -0.02518   -0.00242
 59 H     0.01351   -0.00238   -0.00190
 60 H     0.00732   -0.00770   -0.02043
 61 H     0.01948    0.02218   -0.01715
 62 H     0.00715    0.00565   -0.01136
 63 H     0.03014    0.03828   -0.07848
 64 H     0.00990   -0.01783   -0.00455
 65 O    -0.02683   -0.00117    0.01454
 66 O    -0.05239   -0.36811   -0.57772
 67 O     0.00754    0.00016    0.00671
 68 O    -0.04798    0.10799   -0.13377
 69 O    -0.01161   -0.03102    0.02423
 70 O     0.00944    0.01293    0.02843
 71 O     0.11311   -0.04993   -0.04631
 72 O    -0.04505    0.01949    0.04492

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.165874    1.502756   14.200505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446750    3.720637   14.194919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733394    1.502620   14.209122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016453    3.718006   14.201962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301739    4.476719   16.303508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986644    2.284479   16.403980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729392    4.454517   16.333496    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437688    2.253071   16.323895    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935582   14.210744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015992    8.174128   14.193686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299020    5.944495   14.202198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581320    8.177742   14.193305    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584928    6.708418   16.292053    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288669    8.943356   16.300375    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012613    6.708503   16.286867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283134    1.504543   14.216922    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580660    3.719606   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148369    4.478244   16.272560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577277    2.249055   16.289730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161587    5.949061   14.190918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445234    8.174371   14.188308    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725648    8.926999   16.280357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439423    6.699545   16.287123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155229    8.929588   16.279268    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293484    1.230189   20.080289    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207602    2.107918   19.045586    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874661    2.084510   20.829858    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031782    4.056580   19.520329    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080594    3.591998   18.037479    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813852    3.536056   20.044726    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027226    4.708012   19.029226    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521779    1.258689   20.735934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378813    3.163454   19.960161    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437445    5.769363   20.820065    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694820    6.459298   20.951219    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819919    8.657703   20.063014    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001658    8.736777   19.022921    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613894    7.824435   20.429864    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969223    8.452400   18.995650    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677514    5.526011   20.227155    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529761    7.071125   20.532174    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502430    2.120073   19.994351    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015719    3.910593   19.252271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092046    8.648338   19.961099    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887788    2.161241   21.001260    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019623    6.619044   21.061497    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836179    8.680796   19.998951    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337300    4.400911   19.922932    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996328    6.237458   20.832725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:24:29  -5.35   +inf  -266.209825    2             
iter:   2  14:25:34  -5.89  -3.96  -266.209604    2             
iter:   3  14:26:39  -6.52  -3.97  -266.209265    2             
iter:   4  14:27:44  -5.97  -4.37  -266.209238    2             
iter:   5  14:28:49  -7.35  -4.63  -266.209220    2             
iter:   6  14:29:54  -7.82  -5.02  -266.209219    2             

Converged after 6 iterations.

Dipole moment: (36.066543, 24.855556, -0.381841) |e|*Ang

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

Kinetic:       -621.229870
Potential:     +465.807254
External:        +0.000000
XC:            -121.454495
Entropy (-ST):   -0.550467
Local:          +10.943126
--------------------------
Free energy:   -266.484452
Extrapolated:  -266.209219

Fermi level: -2.62854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89286    0.23340
  0   295     -2.82724    0.21986
  0   296     -2.79954    0.21171
  0   297     -2.66363    0.14671

  1   294     -2.95413    0.24072
  1   295     -2.90721    0.23549
  1   296     -2.86702    0.22892
  1   297     -2.74224    0.18928


No gap

Forces in eV/Ang:
  0 Cu   -0.00141    0.00385    0.04147
  1 Cu    0.00265   -0.00149    0.04574
  2 Cu   -0.00209   -0.00209    0.04156
  3 Cu    0.00319   -0.00053    0.04680
  4 Cu    0.00118    0.00241   -0.00126
  5 Cu    0.00434    0.02403   -0.01649
  6 Cu   -0.00481   -0.00372   -0.01253
  7 Cu    0.00016    0.02126    0.00296
  8 Cu   -0.01036   -0.00473   -0.00517
  9 Cu   -0.00563   -0.00470   -0.00543
 10 Cu   -0.00268   -0.00234   -0.00358
 11 Cu   -0.00065   -0.00294    0.00637
 12 Cu   -0.01482   -0.01336    0.01069
 13 Cu    0.04105   -0.06053   -0.11049
 14 Cu   -0.01389    0.03916   -0.15326
 15 Cu    0.00582   -0.00273   -0.01938
 16 Cu   -0.00124    0.00248    0.04564
 17 Cu    0.00273    0.00321    0.03770
 18 Cu    0.00002    0.00174    0.04378
 19 Cu    0.00229   -0.00080    0.04149
 20 Cu   -0.00555    0.00047   -0.01754
 21 Cu   -0.00676    0.01904   -0.00388
 22 Cu   -0.00962    0.01795   -0.02124
 23 Cu   -0.00075    0.01835   -0.02838
 24 Cu    0.00014   -0.00092    0.00323
 25 Cu    0.00415    0.00118   -0.00441
 26 Cu   -0.00177    0.00031    0.00362
 27 Cu    0.00048   -0.00864    0.00905
 28 Cu    0.00542   -0.01131    0.01292
 29 Cu   -0.00413   -0.01160    0.01086
 30 Cu    0.00519    0.00207    0.04532
 31 Cu   -0.00385   -0.00383    0.03696
 32 Cu   -0.01490    0.03047    0.03112
 33 Cu   -0.00498    0.01323   -0.03479
 34 Cu    0.01500   -0.00920   -0.01996
 35 Cu    0.00511    0.00069   -0.00270
 36 Cu    0.01353   -0.00752    0.02360
 37 Cu   -0.00472    0.00268    0.02040
 38 Cu    0.00315    0.00730    0.04038
 39 Cu   -0.00358   -0.00003    0.04416
 40 Cu   -0.00805    0.01583   -0.03049
 41 Cu    0.00385   -0.00926   -0.00862
 42 Cu    0.01039    0.01660   -0.02359
 43 Cu   -0.00423    0.00017   -0.00077
 44 Cu    0.00060   -0.00171    0.00497
 45 Cu   -0.00092    0.00637    0.01815
 46 Cu    0.00028   -0.00112    0.01709
 47 Cu   -0.00194   -0.00212    0.01073
 48 H    -0.01122    0.00315    0.00079
 49 H     0.02802    0.00221   -0.02296
 50 H    -0.00699    0.03679   -0.02915
 51 H    -0.05990   -0.04592   -0.24652
 52 H    -0.12872    0.28463    1.38688
 53 H     0.03827   -0.01364   -0.01697
 54 H     0.04013   -0.01504   -0.01845
 55 H    -0.03479    0.03623   -0.02751
 56 H     0.10796   -0.23112   -0.14217
 57 H     0.01249   -0.03440   -0.01621
 58 H     0.02736   -0.02490   -0.00227
 59 H     0.01356   -0.00264   -0.00195
 60 H     0.00796   -0.00732   -0.02382
 61 H     0.01965    0.02233   -0.01730
 62 H     0.00707    0.00577   -0.01227
 63 H     0.02782    0.03414   -0.08290
 64 H     0.01273   -0.02192   -0.00261
 65 O    -0.02634   -0.00303    0.01364
 66 O    -0.04460   -0.36917   -0.56714
 67 O     0.00702    0.00163    0.00752
 68 O    -0.04549    0.11146   -0.13844
 69 O    -0.01949   -0.02456    0.02527
 70 O     0.00681    0.01355    0.03580
 71 O     0.11174   -0.04775   -0.04821
 72 O    -0.04481    0.04058    0.05095

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   |                  |  
 |    |    CuH   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     1.165869    1.502760   14.200506    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446764    3.720634   14.194971    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733393    1.502630   14.209154    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016436    3.718000   14.202027    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301729    4.476717   16.303538    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986672    2.284454   16.404066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729381    4.454573   16.333517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437641    2.253036   16.323884    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730150    5.935551   14.210787    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015980    8.174109   14.193687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299023    5.944492   14.202196    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581314    8.177753   14.193309    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584921    6.708419   16.292047    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288651    8.943357   16.300374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012609    6.708489   16.286888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283118    1.504552   14.216932    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580655    3.719610   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148367    4.478237   16.272571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577263    2.249068   16.289738    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161575    5.949062   14.190911    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445239    8.174357   14.188314    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725639    8.926999   16.280345    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439424    6.699522   16.287137    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155224    8.929569   16.279255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293469    1.230169   20.080305    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207621    2.107843   19.045532    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874831    2.084309   20.830275    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031727    4.056606   19.520136    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080761    3.592027   18.037456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813859    3.536020   20.044742    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027287    4.707945   19.029195    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521866    1.258530   20.736370    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378944    3.163484   19.960047    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437483    5.769262   20.820025    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694831    6.459180   20.951223    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819962    8.657683   20.063028    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001624    8.736720   19.022876    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613902    7.824341   20.429884    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969208    8.452297   18.995679    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677500    5.525828   20.227104    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529794    7.070931   20.532206    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502431    2.120057   19.994324    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015674    3.910734   19.252302    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092060    8.648231   19.961129    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887845    2.161215   21.001151    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019604    6.618904   21.061518    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836196    8.680699   19.998933    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337454    4.400766   19.922856    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996328    6.237278   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  14:31:37  -6.28   +inf  -266.209275    2             
iter:   2  14:32:42  -6.59  -4.29  -266.209173    2             
iter:   3  14:33:47  -7.46  -4.36  -266.209153    2             

Converged after 3 iterations.

Dipole moment: (36.066686, 24.853419, -0.381519) |e|*Ang

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

Kinetic:       -620.995863
Potential:     +465.597716
External:        +0.000000
XC:            -121.477299
Entropy (-ST):   -0.550520
Local:          +10.941552
--------------------------
Free energy:   -266.484413
Extrapolated:  -266.209153

Fermi level: -2.62776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89224    0.23342
  0   295     -2.82655    0.21988
  0   296     -2.79875    0.21170
  0   297     -2.66292    0.14675

  1   294     -2.95339    0.24072
  1   295     -2.90638    0.23548
  1   296     -2.86625    0.22892
  1   297     -2.74163    0.18936


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00371    0.04172
  1 Cu    0.00324   -0.00236    0.04678
  2 Cu   -0.00217   -0.00204    0.04188
  3 Cu    0.00248   -0.00139    0.04781
  4 Cu    0.00111    0.00242    0.00011
  5 Cu    0.00409    0.02423   -0.01611
  6 Cu   -0.00362   -0.00370   -0.01123
  7 Cu    0.00064    0.02115    0.00357
  8 Cu   -0.01093   -0.00377   -0.00385
  9 Cu   -0.00711   -0.00392   -0.00539
 10 Cu   -0.00284   -0.00332   -0.00317
 11 Cu   -0.00000   -0.00209    0.00533
 12 Cu   -0.01434   -0.01272    0.00588
 13 Cu    0.04101   -0.06151   -0.11565
 14 Cu   -0.01504    0.04071   -0.15835
 15 Cu    0.00509   -0.00309   -0.02337
 16 Cu   -0.00040    0.00241    0.04721
 17 Cu    0.00289    0.00372    0.03846
 18 Cu   -0.00008    0.00192    0.04516
 19 Cu    0.00244    0.00014    0.04249
 20 Cu   -0.00597    0.00028   -0.01686
 21 Cu   -0.00622    0.01920   -0.00236
 22 Cu   -0.00959    0.01709   -0.02016
 23 Cu   -0.00096    0.01918   -0.02701
 24 Cu   -0.00047   -0.00122    0.00521
 25 Cu    0.00331    0.00095   -0.00378
 26 Cu   -0.00218    0.00062    0.00478
 27 Cu    0.00108   -0.00814    0.00574
 28 Cu    0.00497   -0.01193    0.00944
 29 Cu   -0.00598   -0.01017    0.00695
 30 Cu    0.00529    0.00220    0.04590
 31 Cu   -0.00371   -0.00437    0.03835
 32 Cu   -0.01514    0.03155    0.03169
 33 Cu   -0.00611    0.01343   -0.03348
 34 Cu    0.01585   -0.00925   -0.01942
 35 Cu    0.00593    0.00023   -0.00269
 36 Cu    0.01419   -0.00683    0.01877
 37 Cu   -0.00363    0.00155    0.01551
 38 Cu    0.00241    0.00713    0.04187
 39 Cu   -0.00388    0.00088    0.04490
 40 Cu   -0.00798    0.01547   -0.03035
 41 Cu    0.00419   -0.00943   -0.00768
 42 Cu    0.00983    0.01648   -0.02202
 43 Cu   -0.00313   -0.00092    0.00052
 44 Cu    0.00167   -0.00210    0.00715
 45 Cu   -0.00102    0.00416    0.01493
 46 Cu    0.00155   -0.00028    0.01378
 47 Cu   -0.00121   -0.00215    0.00777
 48 H    -0.01134    0.00342    0.00083
 49 H     0.02830    0.00183   -0.02229
 50 H    -0.00851    0.03616   -0.02742
 51 H    -0.06289   -0.04563   -0.24524
 52 H    -0.12903    0.28524    1.38555
 53 H     0.03866   -0.01431   -0.01715
 54 H     0.04082   -0.01560   -0.01834
 55 H    -0.03453    0.03556   -0.02615
 56 H     0.10689   -0.23008   -0.14196
 57 H     0.01246   -0.03492   -0.01624
 58 H     0.02791   -0.02546   -0.00199
 59 H     0.01311   -0.00324   -0.00174
 60 H     0.00764   -0.00785   -0.02335
 61 H     0.01997    0.02198   -0.01727
 62 H     0.00720    0.00518   -0.01208
 63 H     0.02792    0.03482   -0.08225
 64 H     0.01239   -0.02153   -0.00241
 65 O    -0.02470   -0.00524    0.01536
 66 O    -0.03966   -0.36692   -0.55963
 67 O     0.00774   -0.00049    0.00772
 68 O    -0.04416    0.10517   -0.12332
 69 O    -0.02236   -0.02437    0.02607
 70 O     0.00398    0.01098    0.03876
 71 O     0.11445   -0.04877   -0.04971
 72 O    -0.04622    0.04894    0.05386

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   |                  |  
 |    |    CuH   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     1.165862    1.502766   14.200508    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446777    3.720631   14.195031    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733391    1.502640   14.209190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016417    3.717994   14.202099    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301718    4.476716   16.303567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986703    2.284423   16.404158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729367    4.454639   16.333534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437585    2.252994   16.323863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730149    5.935517   14.210837    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015966    8.174087   14.193691    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299026    5.944489   14.202195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581306    8.177766   14.193316    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584913    6.708421   16.292034    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288631    8.943355   16.300368    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012601    6.708476   16.286907    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283102    1.504562   14.216945    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580650    3.719613   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148364    4.478230   16.272575    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577248    2.249081   16.289741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161562    5.949061   14.190904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445246    8.174339   14.188325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725629    8.926996   16.280325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439425    6.699497   16.287149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155218    8.929547   16.279235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293448    1.230150   20.080322    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207643    2.107755   19.045471    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875020    2.084075   20.830761    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031636    4.056635   19.519922    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080959    3.592065   18.037431    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813871    3.535976   20.044758    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027366    4.707858   19.029170    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521969    1.258344   20.736876    ( 0.0000,  0.0000,  0.0000)
  56 H      4.379088    3.163528   19.959910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437544    5.769107   20.819968    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694864    6.459037   20.951230    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820020    8.657656   20.063044    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001590    8.736653   19.022787    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613913    7.824228   20.429907    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969189    8.452172   18.995707    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677456    5.525551   20.226992    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529861    7.070652   20.532263    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502441    2.120024   19.994299    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015673    3.910882   19.252343    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092079    8.648102   19.961173    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887923    2.161171   21.001056    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019634    6.618774   21.061553    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836190    8.680573   19.998974    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337631    4.400597   19.922749    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996326    6.237225   20.832829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:41  -5.39   +inf  -266.209820    3             
iter:   2  14:38:46  -6.25  -4.10  -266.209384    2             
iter:   3  14:39:51  -6.69  -4.21  -266.209270    2             
iter:   4  14:40:56  -6.07  -4.49  -266.209125    2             
iter:   5  14:42:01  -7.80  -4.92  -266.209119    2             

Converged after 5 iterations.

Dipole moment: (36.069724, 24.851934, -0.381411) |e|*Ang

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

Kinetic:       -621.221071
Potential:     +465.798571
External:        +0.000000
XC:            -121.452070
Entropy (-ST):   -0.550477
Local:          +10.940689
--------------------------
Free energy:   -266.484357
Extrapolated:  -266.209119

Fermi level: -2.62816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89250    0.23340
  0   295     -2.82688    0.21986
  0   296     -2.79916    0.21171
  0   297     -2.66324    0.14670

  1   294     -2.95375    0.24072
  1   295     -2.90680    0.23548
  1   296     -2.86664    0.22891
  1   297     -2.74191    0.18930


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00378    0.04156
  1 Cu    0.00265   -0.00155    0.04597
  2 Cu   -0.00202   -0.00212    0.04155
  3 Cu    0.00320   -0.00061    0.04701
  4 Cu    0.00126    0.00250   -0.00058
  5 Cu    0.00450    0.02411   -0.01612
  6 Cu   -0.00489   -0.00363   -0.01190
  7 Cu    0.00010    0.02133    0.00342
  8 Cu   -0.01046   -0.00456   -0.00521
  9 Cu   -0.00598   -0.00470   -0.00628
 10 Cu   -0.00253   -0.00248   -0.00399
 11 Cu   -0.00030   -0.00301    0.00543
 12 Cu   -0.01476   -0.01351    0.00989
 13 Cu    0.04013   -0.05989   -0.11098
 14 Cu   -0.01362    0.03754   -0.15346
 15 Cu    0.00663   -0.00235   -0.01968
 16 Cu   -0.00122    0.00250    0.04587
 17 Cu    0.00275    0.00327    0.03777
 18 Cu    0.00002    0.00180    0.04402
 19 Cu    0.00222   -0.00072    0.04166
 20 Cu   -0.00577    0.00041   -0.01726
 21 Cu   -0.00682    0.01890   -0.00330
 22 Cu   -0.00968    0.01774   -0.02098
 23 Cu   -0.00072    0.01874   -0.02920
 24 Cu    0.00019   -0.00068    0.00324
 25 Cu    0.00389    0.00100   -0.00444
 26 Cu   -0.00194    0.00032    0.00350
 27 Cu    0.00050   -0.00865    0.00846
 28 Cu    0.00540   -0.01129    0.01242
 29 Cu   -0.00409   -0.01108    0.01002
 30 Cu    0.00513    0.00205    0.04542
 31 Cu   -0.00383   -0.00388    0.03717
 32 Cu   -0.01502    0.03068    0.03147
 33 Cu   -0.00497    0.01335   -0.03428
 34 Cu    0.01503   -0.00920   -0.02009
 35 Cu    0.00507    0.00055   -0.00279
 36 Cu    0.01332   -0.00750    0.02250
 37 Cu   -0.00461    0.00236    0.01954
 38 Cu    0.00314    0.00730    0.04058
 39 Cu   -0.00351    0.00005    0.04432
 40 Cu   -0.00793    0.01578   -0.03035
 41 Cu    0.00393   -0.00945   -0.00828
 42 Cu    0.01053    0.01647   -0.02308
 43 Cu   -0.00396   -0.00012   -0.00074
 44 Cu    0.00075   -0.00155    0.00482
 45 Cu   -0.00075    0.00633    0.01797
 46 Cu    0.00020   -0.00062    0.01635
 47 Cu   -0.00194   -0.00187    0.01045
 48 H    -0.01085    0.00300    0.00074
 49 H     0.02816    0.00207   -0.02081
 50 H    -0.01054    0.03714   -0.02976
 51 H    -0.06222   -0.04684   -0.24385
 52 H    -0.12895    0.28559    1.38585
 53 H     0.03867   -0.01472   -0.01763
 54 H     0.04023   -0.01546   -0.01888
 55 H    -0.03505    0.03534   -0.02916
 56 H     0.10529   -0.22913   -0.14277
 57 H     0.01080   -0.03228   -0.01556
 58 H     0.02580   -0.02547   -0.00222
 59 H     0.01112   -0.00341   -0.00129
 60 H     0.00709   -0.00760   -0.01785
 61 H     0.01982    0.02221   -0.01713
 62 H     0.00729    0.00566   -0.01122
 63 H     0.03184    0.04395   -0.07482
 64 H     0.00904   -0.01466   -0.00443
 65 O    -0.02544   -0.00483    0.01304
 66 O    -0.03347   -0.37344   -0.56737
 67 O     0.00643    0.00126    0.00683
 68 O    -0.04092    0.10953   -0.13020
 69 O    -0.02122   -0.02434    0.02514
 70 O     0.00673    0.01411    0.03505
 71 O     0.11080   -0.04584   -0.04927
 72 O    -0.04589    0.03965    0.04951

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   |                  |  
 |    |    CuH   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     1.165853    1.502772   14.200508    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446792    3.720627   14.195096    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733390    1.502651   14.209231    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016396    3.717986   14.202179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301705    4.476714   16.303602    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986735    2.284393   16.404268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729355    4.454707   16.333557    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437522    2.252945   16.323840    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730148    5.935479   14.210891    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015951    8.174063   14.193695    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299028    5.944484   14.202194    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581296    8.177780   14.193322    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584903    6.708423   16.292021    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288607    8.943354   16.300362    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012594    6.708462   16.286929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283082    1.504573   14.216958    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580644    3.719618   14.192173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148359    4.478222   16.272581    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577229    2.249094   16.289745    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161547    5.949060   14.190896    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445254    8.174320   14.188335    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725617    8.926992   16.280304    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439424    6.699470   16.287163    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155209    8.929521   16.279215    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293424    1.230130   20.080342    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207669    2.107650   19.045404    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875224    2.083806   20.831319    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031507    4.056663   19.519689    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081196    3.592113   18.037396    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813890    3.535919   20.044771    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027464    4.707748   19.029148    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522089    1.258126   20.737453    ( 0.0000,  0.0000,  0.0000)
  56 H      4.379243    3.163588   19.959746    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437627    5.768896   20.819892    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694918    6.458862   20.951240    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820090    8.657619   20.063064    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001556    8.736577   19.022660    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613929    7.824091   20.429936    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969168    8.452022   18.995737    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677386    5.525186   20.226824    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529960    7.070289   20.532344    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502461    2.119973   19.994272    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015740    3.911022   19.252379    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092100    8.647950   19.961233    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888032    2.161113   21.000965    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019720    6.618653   21.061600    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836162    8.680422   19.999077    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337826    4.400408   19.922605    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996323    6.237303   20.832964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:46  -6.41   +inf  -266.209142    2             
iter:   2  14:44:51  -6.53  -4.20  -266.209051    2             
iter:   3  14:45:56  -7.41  -4.30  -266.209031    2             

Converged after 3 iterations.

Dipole moment: (36.077004, 24.849058, -0.381735) |e|*Ang

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

Kinetic:       -621.119418
Potential:     +465.705882
External:        +0.000000
XC:            -121.458517
Entropy (-ST):   -0.550524
Local:          +10.938284
--------------------------
Free energy:   -266.484293
Extrapolated:  -266.209031

Fermi level: -2.62796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89238    0.23341
  0   295     -2.82671    0.21987
  0   296     -2.79896    0.21171
  0   297     -2.66307    0.14672

  1   294     -2.95359    0.24072
  1   295     -2.90661    0.23548
  1   296     -2.86647    0.22892
  1   297     -2.74183    0.18936


No gap

Forces in eV/Ang:
  0 Cu   -0.00132    0.00387    0.04274
  1 Cu    0.00298   -0.00187    0.04718
  2 Cu   -0.00232   -0.00202    0.04307
  3 Cu    0.00291   -0.00087    0.04829
  4 Cu    0.00103    0.00223   -0.00075
  5 Cu    0.00395    0.02378   -0.01617
  6 Cu   -0.00411   -0.00384   -0.01238
  7 Cu    0.00048    0.02088    0.00301
  8 Cu   -0.01047   -0.00512   -0.00409
  9 Cu   -0.00686   -0.00409   -0.00550
 10 Cu   -0.00323   -0.00354   -0.00325
 11 Cu   -0.00008   -0.00219    0.00595
 12 Cu   -0.01466   -0.01253    0.00914
 13 Cu    0.04020   -0.05994   -0.11327
 14 Cu   -0.01419    0.03915   -0.15540
 15 Cu    0.00618   -0.00221   -0.02074
 16 Cu   -0.00086    0.00245    0.04729
 17 Cu    0.00268    0.00343    0.03939
 18 Cu    0.00005    0.00173    0.04522
 19 Cu    0.00256   -0.00040    0.04299
 20 Cu   -0.00523    0.00056   -0.01736
 21 Cu   -0.00632    0.01928   -0.00329
 22 Cu   -0.00949    0.01802   -0.02115
 23 Cu   -0.00119    0.01970   -0.02735
 24 Cu    0.00007   -0.00108    0.00476
 25 Cu    0.00386    0.00153   -0.00318
 26 Cu   -0.00143    0.00002    0.00436
 27 Cu    0.00099   -0.00854    0.00825
 28 Cu    0.00577   -0.01212    0.01194
 29 Cu   -0.00511   -0.01091    0.00961
 30 Cu    0.00532    0.00212    0.04682
 31 Cu   -0.00389   -0.00408    0.03856
 32 Cu   -0.01488    0.03056    0.03126
 33 Cu   -0.00554    0.01320   -0.03438
 34 Cu    0.01589   -0.00994   -0.01929
 35 Cu    0.00576    0.00068   -0.00189
 36 Cu    0.01380   -0.00651    0.02214
 37 Cu   -0.00395    0.00181    0.01879
 38 Cu    0.00274    0.00726    0.04204
 39 Cu   -0.00379    0.00034    0.04568
 40 Cu   -0.00840    0.01592   -0.03021
 41 Cu    0.00384   -0.00925   -0.00809
 42 Cu    0.00981    0.01675   -0.02285
 43 Cu   -0.00343    0.00029    0.00086
 44 Cu    0.00038   -0.00184    0.00656
 45 Cu   -0.00126    0.00441    0.01710
 46 Cu    0.00075   -0.00044    0.01608
 47 Cu   -0.00164   -0.00241    0.00982
 48 H    -0.01039    0.00230    0.00101
 49 H     0.02865    0.00163   -0.01922
 50 H    -0.01142    0.03635   -0.02830
 51 H    -0.06136   -0.04748   -0.24322
 52 H    -0.12866    0.28606    1.38404
 53 H     0.03919   -0.01547   -0.01822
 54 H     0.04011   -0.01540   -0.02123
 55 H    -0.03453    0.03476   -0.02776
 56 H     0.10486   -0.22912   -0.14203
 57 H     0.00711   -0.02641   -0.01382
 58 H     0.02191   -0.02557   -0.00210
 59 H     0.00801   -0.00426   -0.00002
 60 H     0.00539   -0.00864   -0.00878
 61 H     0.01981    0.02218   -0.01690
 62 H     0.00754    0.00528   -0.00961
 63 H     0.03800    0.05937   -0.06224
 64 H     0.00260   -0.00179   -0.00743
 65 O    -0.02357   -0.00673    0.01384
 66 O    -0.02810   -0.37209   -0.56278
 67 O     0.00719   -0.00162    0.00615
 68 O    -0.03857    0.10269   -0.11307
 69 O    -0.02122   -0.02669    0.02548
 70 O     0.00523    0.01208    0.03399
 71 O     0.11542   -0.04720   -0.05112
 72 O    -0.04859    0.03757    0.04836

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   |                  |  
 |    |    CuH   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     1.165841    1.502776   14.200511    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446805    3.720624   14.195170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733386    1.502660   14.209278    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016373    3.717978   14.202269    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301688    4.476713   16.303644    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986770    2.284361   16.404392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729343    4.454783   16.333581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437449    2.252890   16.323810    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730146    5.935439   14.210954    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015934    8.174034   14.193703    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299031    5.944480   14.202196    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581285    8.177795   14.193331    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584893    6.708424   16.292007    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288581    8.943349   16.300357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012584    6.708447   16.286955    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283062    1.504583   14.216976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580638    3.719622   14.192174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148351    4.478215   16.272588    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577209    2.249108   16.289751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161531    5.949060   14.190890    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445260    8.174297   14.188350    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725602    8.926982   16.280279    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439422    6.699441   16.287180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155198    8.929489   16.279192    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293398    1.230105   20.080367    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207702    2.107524   19.045336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875443    2.083492   20.831960    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031336    4.056683   19.519437    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081485    3.592175   18.037349    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813920    3.535844   20.044776    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027586    4.707609   19.029122    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522230    1.257869   20.738111    ( 0.0000,  0.0000,  0.0000)
  56 H      4.379409    3.163666   19.959553    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437726    5.768632   20.819798    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694985    6.458646   20.951253    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820164    8.657568   20.063094    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001516    8.736484   19.022518    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613949    7.823925   20.429971    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969143    8.451839   18.995772    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677304    5.524761   20.226628    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530078    7.069864   20.532446    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502499    2.119893   19.994245    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015908    3.911151   19.252420    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092128    8.647762   19.961310    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888187    2.161018   21.000929    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019872    6.618535   21.061664    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836105    8.680233   19.999252    ( 0.0000,  0.0000,  0.0000)
  71 O      1.338057    4.400191   19.922409    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996310    6.237527   20.833161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:50  -6.04   +inf  -266.209113    2             
iter:   2  14:50:55  -6.90  -4.36  -266.209016    2             
iter:   3  14:52:00  -7.46  -4.57  -266.208962    2             

Converged after 3 iterations.

Dipole moment: (36.088508, 24.847682, -0.381367) |e|*Ang

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

Kinetic:       -621.555258
Potential:     +466.094002
External:        +0.000000
XC:            -121.409597
Entropy (-ST):   -0.550414
Local:          +10.937098
--------------------------
Free energy:   -266.484169
Extrapolated:  -266.208962

Fermi level: -2.62898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89324    0.23339
  0   295     -2.82764    0.21985
  0   296     -2.79992    0.21169
  0   297     -2.66395    0.14664

  1   294     -2.95451    0.24072
  1   295     -2.90760    0.23548
  1   296     -2.86742    0.22891
  1   297     -2.74252    0.18921


No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00352    0.03949
  1 Cu    0.00208   -0.00111    0.04405
  2 Cu   -0.00144   -0.00242    0.03902
  3 Cu    0.00381   -0.00023    0.04494
  4 Cu    0.00166    0.00281   -0.00020
  5 Cu    0.00542    0.02458   -0.01633
  6 Cu   -0.00601   -0.00327   -0.01128
  7 Cu   -0.00047    0.02185    0.00370
  8 Cu   -0.01025   -0.00375   -0.00620
  9 Cu   -0.00541   -0.00550   -0.00851
 10 Cu   -0.00168   -0.00163   -0.00527
 11 Cu   -0.00013   -0.00400    0.00362
 12 Cu   -0.01545   -0.01517    0.01130
 13 Cu    0.03890   -0.05891   -0.10858
 14 Cu   -0.01230    0.03332   -0.14989
 15 Cu    0.00881   -0.00154   -0.01726
 16 Cu   -0.00187    0.00273    0.04372
 17 Cu    0.00274    0.00292    0.03510
 18 Cu    0.00009    0.00201    0.04213
 19 Cu    0.00165   -0.00116    0.03944
 20 Cu   -0.00658    0.00010   -0.01771
 21 Cu   -0.00740    0.01835   -0.00335
 22 Cu   -0.01006    0.01734   -0.02125
 23 Cu   -0.00004    0.01828   -0.03224
 24 Cu    0.00046    0.00044    0.00165
 25 Cu    0.00320    0.00017   -0.00593
 26 Cu   -0.00273    0.00077    0.00200
 27 Cu   -0.00026   -0.00886    0.00955
 28 Cu    0.00479   -0.00968    0.01418
 29 Cu   -0.00345   -0.01098    0.01126
 30 Cu    0.00454    0.00182    0.04307
 31 Cu   -0.00389   -0.00346    0.03507
 32 Cu   -0.01542    0.03115    0.03150
 33 Cu   -0.00427    0.01373   -0.03414
 34 Cu    0.01416   -0.00849   -0.02083
 35 Cu    0.00439   -0.00007   -0.00384
 36 Cu    0.01304   -0.00897    0.02366
 37 Cu   -0.00552    0.00228    0.02136
 38 Cu    0.00370    0.00750    0.03828
 39 Cu   -0.00294   -0.00033    0.04188
 40 Cu   -0.00745    0.01549   -0.03116
 41 Cu    0.00424   -0.00994   -0.00894
 42 Cu    0.01145    0.01597   -0.02355
 43 Cu   -0.00390   -0.00098   -0.00249
 44 Cu    0.00127   -0.00052    0.00270
 45 Cu    0.00028    0.00843    0.02038
 46 Cu    0.00034   -0.00038    0.01750
 47 Cu   -0.00213   -0.00011    0.01237
 48 H    -0.00921    0.00049    0.00103
 49 H     0.02855    0.00155   -0.01744
 50 H    -0.01087    0.03660   -0.02990
 51 H    -0.05332   -0.04967   -0.24366
 52 H    -0.12788    0.28619    1.38490
 53 H     0.03931   -0.01644   -0.01881
 54 H     0.03878   -0.01457   -0.02505
 55 H    -0.03470    0.03410   -0.02962
 56 H     0.10409   -0.22833   -0.14301
 57 H     0.00164   -0.01701   -0.01102
 58 H     0.01490   -0.02637   -0.00265
 59 H     0.00384   -0.00459    0.00080
 60 H     0.00342   -0.00891    0.00517
 61 H     0.01958    0.02244   -0.01674
 62 H     0.00784    0.00571   -0.00720
 63 H     0.04821    0.08189   -0.04261
 64 H    -0.00723    0.01618   -0.01341
 65 O    -0.02490   -0.00522    0.01065
 66 O    -0.02621   -0.37876   -0.57261
 67 O     0.00600   -0.00150    0.00325
 68 O    -0.03543    0.10224   -0.11241
 69 O    -0.00982   -0.03614    0.02294
 70 O     0.01204    0.01674    0.01876
 71 O     0.11444   -0.04619   -0.04831
 72 O    -0.04822   -0.00276    0.03503

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   |                  |  
 |    |    CuH   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     1.165827    1.502783   14.200507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446822    3.720616   14.195242    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733386    1.502673   14.209324    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016349    3.717964   14.202362    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301663    4.476702   16.303705    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986801    2.284336   16.404553    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729341    4.454845   16.333632    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437375    2.252827   16.323783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730145    5.935393   14.211009    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015915    8.174007   14.193704    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299032    5.944470   14.202192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581269    8.177813   14.193334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584876    6.708424   16.291998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288549    8.943351   16.300360    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012577    6.708432   16.286991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283034    1.504596   14.216991    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580626    3.719624   14.192171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148338    4.478200   16.272602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577180    2.249121   16.289768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161512    5.949057   14.190874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445268    8.174276   14.188356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725588    8.926981   16.280261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439418    6.699410   16.287205    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155182    8.929459   16.279176    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293374    1.230065   20.080398    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207744    2.107370   19.045278    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875677    2.083124   20.832697    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031147    4.056681   19.519164    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081850    3.592251   18.037268    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813966    3.535740   20.044767    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027736    4.707432   19.029073    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522397    1.257557   20.738860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.379584    3.163769   19.959324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437822    5.768337   20.819691    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695040    6.458371   20.951271    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820225    8.657494   20.063143    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001461    8.736368   19.022421    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613976    7.823718   20.430017    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969116    8.451616   18.995828    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677254    5.524357   20.226483    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530176    7.069441   20.532547    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502555    2.119780   19.994204    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016219    3.911238   19.252435    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092158    8.647523   19.961396    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888420    2.160871   21.000973    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020063    6.618377   21.061739    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836039    8.680014   19.999453    ( 0.0000,  0.0000,  0.0000)
  71 O      1.338331    4.399939   19.922155    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996287    6.237768   20.833382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:54  -5.26   +inf  -266.210095    2             
iter:   2  14:56:59  -5.46  -3.69  -266.209227    3             
iter:   3  14:58:04  -6.28  -3.81  -266.208650    2             
iter:   4  14:59:09  -6.70  -4.33  -266.208638    2             
iter:   5  15:00:14  -6.61  -4.44  -266.208681    3             
iter:   6  15:01:19  -7.62  -5.03  -266.208699    2             

Converged after 6 iterations.

Dipole moment: (36.104371, 24.843122, -0.382510) |e|*Ang

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

Kinetic:       -621.448571
Potential:     +465.992888
External:        +0.000000
XC:            -121.417621
Entropy (-ST):   -0.550448
Local:          +10.939829
--------------------------
Free energy:   -266.483923
Extrapolated:  -266.208699

Fermi level: -2.62904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89337    0.23340
  0   295     -2.82772    0.21985
  0   296     -2.79998    0.21169
  0   297     -2.66406    0.14666

  1   294     -2.95463    0.24072
  1   295     -2.90770    0.23549
  1   296     -2.86753    0.22892
  1   297     -2.74277    0.18930


No gap

Forces in eV/Ang:
  0 Cu   -0.00130    0.00357    0.04163
  1 Cu    0.00251   -0.00156    0.04608
  2 Cu   -0.00185   -0.00237    0.04158
  3 Cu    0.00346   -0.00061    0.04712
  4 Cu    0.00138    0.00253    0.00035
  5 Cu    0.00483    0.02408   -0.01552
  6 Cu   -0.00533   -0.00350   -0.01106
  7 Cu   -0.00010    0.02126    0.00407
  8 Cu   -0.01040   -0.00465   -0.00471
  9 Cu   -0.00622   -0.00480   -0.00673
 10 Cu   -0.00240   -0.00283   -0.00379
 11 Cu   -0.00002   -0.00315    0.00512
 12 Cu   -0.01471   -0.01343    0.01084
 13 Cu    0.03892   -0.05937   -0.11056
 14 Cu   -0.01372    0.03589   -0.15112
 15 Cu    0.00762   -0.00158   -0.01790
 16 Cu   -0.00142    0.00276    0.04598
 17 Cu    0.00265    0.00321    0.03777
 18 Cu    0.00014    0.00202    0.04412
 19 Cu    0.00211   -0.00070    0.04168
 20 Cu   -0.00600    0.00033   -0.01709
 21 Cu   -0.00694    0.01883   -0.00261
 22 Cu   -0.00984    0.01778   -0.02085
 23 Cu   -0.00061    0.01938   -0.02959
 24 Cu    0.00017   -0.00032    0.00379
 25 Cu    0.00332    0.00091   -0.00400
 26 Cu   -0.00213    0.00042    0.00367
 27 Cu    0.00048   -0.00875    0.01011
 28 Cu    0.00530   -0.01115    0.01390
 29 Cu   -0.00445   -0.01066    0.01170
 30 Cu    0.00482    0.00183    0.04549
 31 Cu   -0.00397   -0.00380    0.03739
 32 Cu   -0.01521    0.03069    0.03192
 33 Cu   -0.00471    0.01352   -0.03355
 34 Cu    0.01500   -0.00941   -0.01951
 35 Cu    0.00504    0.00026   -0.00228
 36 Cu    0.01359   -0.00754    0.02391
 37 Cu   -0.00444    0.00184    0.02078
 38 Cu    0.00320    0.00755    0.04065
 39 Cu   -0.00330    0.00008    0.04423
 40 Cu   -0.00788    0.01576   -0.03020
 41 Cu    0.00406   -0.00969   -0.00793
 42 Cu    0.01077    0.01639   -0.02246
 43 Cu   -0.00347   -0.00027   -0.00016
 44 Cu    0.00093   -0.00122    0.00522
 45 Cu   -0.00055    0.00602    0.02044
 46 Cu    0.00053   -0.00029    0.01810
 47 Cu   -0.00185   -0.00134    0.01232
 48 H    -0.00736   -0.00196    0.00113
 49 H     0.02844    0.00177   -0.01582
 50 H    -0.01023    0.03746   -0.03327
 51 H    -0.04226   -0.05163   -0.24362
 52 H    -0.12756    0.28618    1.38393
 53 H     0.03986   -0.01659   -0.01931
 54 H     0.03671   -0.01268   -0.02969
 55 H    -0.03451    0.03576   -0.03279
 56 H     0.10391   -0.23023   -0.14057
 57 H    -0.00408   -0.00557   -0.00743
 58 H     0.00713   -0.02702   -0.00362
 59 H    -0.00052   -0.00494    0.00124
 60 H     0.00203   -0.00914    0.01882
 61 H     0.01908    0.02263   -0.01655
 62 H     0.00821    0.00630   -0.00576
 63 H     0.05859    0.10420   -0.02257
 64 H    -0.01866    0.03601   -0.02123
 65 O    -0.02613   -0.00040    0.00874
 66 O    -0.04497   -0.37233   -0.56962
 67 O     0.00471    0.00022   -0.00021
 68 O    -0.03969    0.10726   -0.11749
 69 O     0.01358   -0.05107    0.01854
 70 O     0.02371    0.02011   -0.00443
 71 O     0.11512   -0.04651   -0.04082
 72 O    -0.04772   -0.07236    0.01275

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   |                  |  
 |    |    CuH   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     1.165809    1.502788   14.200503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446839    3.720605   14.195318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733386    1.502686   14.209376    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016323    3.717946   14.202462    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301632    4.476688   16.303783    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986826    2.284317   16.404745    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729343    4.454900   16.333707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437294    2.252757   16.323755    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730144    5.935344   14.211064    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015894    8.173978   14.193707    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299029    5.944459   14.202190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581249    8.177832   14.193338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584855    6.708422   16.291998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288511    8.943352   16.300372    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012568    6.708418   16.287039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283001    1.504609   14.217009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580611    3.719625   14.192170    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148320    4.478182   16.272623    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577147    2.249132   16.289795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161491    5.949052   14.190859    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445275    8.174255   14.188364    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725572    8.926977   16.280252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439410    6.699376   16.287242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155161    8.929424   16.279167    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293363    1.229992   20.080437    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207797    2.107186   19.045242    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875928    2.082704   20.833508    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031000    4.056639   19.518871    ( 0.0000,  0.0000,  0.0000)
  52 H      4.082309    3.592340   18.037145    ( 0.0000,  0.0000,  0.0000)
  53 H      0.814035    3.535598   20.044735    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027908    4.707220   19.028970    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522591    1.257194   20.739678    ( 0.0000,  0.0000,  0.0000)
  56 H      4.379768    3.163885   19.959070    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437885    5.768063   20.819586    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695039    6.458022   20.951287    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820244    8.657390   20.063216    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001380    8.736225   19.022456    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614007    7.823464   20.430075    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969089    8.451347   18.995916    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677295    5.524098   20.226503    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530190    7.069126   20.532607    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502629    2.119652   19.994136    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016604    3.911297   19.252432    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092187    8.647233   19.961472    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888724    2.160690   21.001088    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020179    6.618091   21.061803    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836026    8.679779   19.999560    ( 0.0000,  0.0000,  0.0000)
  71 O      1.338657    4.399647   19.921870    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996257    6.237661   20.833516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:09  -5.85   +inf  -266.208705    2             
iter:   2  15:05:14  -5.84  -3.90  -266.208745    2             
iter:   3  15:06:19  -6.68  -3.98  -266.208378    2             
iter:   4  15:07:24  -7.04  -4.63  -266.208402    2             
iter:   5  15:08:29  -7.53  -4.82  -266.208424    2             

Converged after 5 iterations.

Dipole moment: (36.114630, 24.838496, -0.382865) |e|*Ang

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

Kinetic:       -621.376129
Potential:     +465.925369
External:        +0.000000
XC:            -121.424264
Entropy (-ST):   -0.550465
Local:          +10.941832
--------------------------
Free energy:   -266.483656
Extrapolated:  -266.208424

Fermi level: -2.62913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89348    0.23340
  0   295     -2.82781    0.21985
  0   296     -2.80008    0.21169
  0   297     -2.66417    0.14668

  1   294     -2.95473    0.24072
  1   295     -2.90778    0.23549
  1   296     -2.86763    0.22892
  1   297     -2.74290    0.18931


No gap

Forces in eV/Ang:
  0 Cu   -0.00134    0.00343    0.04226
  1 Cu    0.00234   -0.00147    0.04676
  2 Cu   -0.00169   -0.00251    0.04211
  3 Cu    0.00361   -0.00056    0.04775
  4 Cu    0.00150    0.00264    0.00075
  5 Cu    0.00513    0.02404   -0.01532
  6 Cu   -0.00570   -0.00339   -0.01066
  7 Cu   -0.00032    0.02126    0.00441
  8 Cu   -0.01027   -0.00461   -0.00447
  9 Cu   -0.00624   -0.00487   -0.00715
 10 Cu   -0.00224   -0.00281   -0.00390
 11 Cu    0.00010   -0.00326    0.00470
 12 Cu   -0.01469   -0.01360    0.01022
 13 Cu    0.03828   -0.05907   -0.11127
 14 Cu   -0.01359    0.03465   -0.15197
 15 Cu    0.00849   -0.00122   -0.01803
 16 Cu   -0.00160    0.00289    0.04656
 17 Cu    0.00267    0.00321    0.03822
 18 Cu    0.00014    0.00216    0.04480
 19 Cu    0.00194   -0.00077    0.04228
 20 Cu   -0.00627    0.00023   -0.01691
 21 Cu   -0.00718    0.01876   -0.00233
 22 Cu   -0.00993    0.01780   -0.02074
 23 Cu   -0.00053    0.01958   -0.03013
 24 Cu    0.00030   -0.00012    0.00383
 25 Cu    0.00324    0.00087   -0.00381
 26 Cu   -0.00224    0.00021    0.00385
 27 Cu    0.00041   -0.00874    0.00941
 28 Cu    0.00535   -0.01105    0.01337
 29 Cu   -0.00404   -0.01044    0.01074
 30 Cu    0.00471    0.00170    0.04606
 31 Cu   -0.00394   -0.00377    0.03792
 32 Cu   -0.01532    0.03069    0.03211
 33 Cu   -0.00446    0.01366   -0.03331
 34 Cu    0.01483   -0.00944   -0.01936
 35 Cu    0.00495    0.00030   -0.00199
 36 Cu    0.01342   -0.00761    0.02324
 37 Cu   -0.00452    0.00169    0.02036
 38 Cu    0.00338    0.00767    0.04117
 39 Cu   -0.00316    0.00004    0.04478
 40 Cu   -0.00770    0.01569   -0.03014
 41 Cu    0.00411   -0.00987   -0.00781
 42 Cu    0.01109    0.01637   -0.02230
 43 Cu   -0.00344   -0.00033    0.00006
 44 Cu    0.00093   -0.00107    0.00519
 45 Cu   -0.00037    0.00644    0.01987
 46 Cu    0.00021    0.00000    0.01717
 47 Cu   -0.00193   -0.00109    0.01180
 48 H    -0.00624   -0.00365    0.00089
 49 H     0.02791    0.00143   -0.01635
 50 H    -0.00643    0.03683   -0.03429
 51 H    -0.03077   -0.05377   -0.24497
 52 H    -0.12648    0.28574    1.38298
 53 H     0.04092   -0.01681   -0.02037
 54 H     0.03575   -0.01214   -0.03365
 55 H    -0.03286    0.03737   -0.03275
 56 H     0.10470   -0.23128   -0.13980
 57 H    -0.00680   -0.00107   -0.00581
 58 H     0.00332   -0.02808   -0.00395
 59 H    -0.00170   -0.00563    0.00152
 60 H     0.00221   -0.00930    0.02227
 61 H     0.01883    0.02236   -0.01653
 62 H     0.00824    0.00582   -0.00575
 63 H     0.06149    0.10894   -0.01721
 64 H    -0.02234    0.04173   -0.02370
 65 O    -0.02589    0.00090    0.00841
 66 O    -0.05441   -0.37146   -0.56673
 67 O     0.00541   -0.00099   -0.00173
 68 O    -0.04168    0.10123   -0.10702
 69 O     0.02389   -0.05947    0.01692
 70 O     0.02840    0.01949   -0.01320
 71 O     0.11892   -0.04959   -0.03894
 72 O    -0.04699   -0.09944    0.00553

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   |                  |  
 |    |    CuH   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     1.165787    1.502791   14.200498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446854    3.720593   14.195393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733386    1.502697   14.209431    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016296    3.717924   14.202563    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301592    4.476668   16.303877    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986841    2.284308   16.404961    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729354    4.454939   16.333798    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437211    2.252681   16.323722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730142    5.935295   14.211116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015872    8.173949   14.193712    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299024    5.944444   14.202191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581225    8.177851   14.193342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584830    6.708418   16.292002    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288469    8.943353   16.300389    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012559    6.708405   16.287094    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282964    1.504620   14.217031    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580591    3.719624   14.192172    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148296    4.478162   16.272648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577109    2.249140   16.289830    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161468    5.949046   14.190844    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445281    8.174233   14.188373    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725554    8.926973   16.280248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439398    6.699343   16.287285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155133    8.929386   16.279163    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293373    1.229873   20.080484    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207861    2.106970   19.045229    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876208    2.082236   20.834367    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030963    4.056537   19.518557    ( 0.0000,  0.0000,  0.0000)
  52 H      4.082873    3.592439   18.036984    ( 0.0000,  0.0000,  0.0000)
  53 H      0.814136    3.535414   20.044670    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028099    4.706974   19.028787    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522816    1.256791   20.740541    ( 0.0000,  0.0000,  0.0000)
  56 H      4.379965    3.163999   19.958803    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437899    5.767834   20.819493    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694959    6.457587   20.951299    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820212    8.657252   20.063316    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001277    8.736052   19.022654    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614041    7.823160   20.430146    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969062    8.451030   18.996037    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677450    5.524023   20.226726    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530096    7.068963   20.532610    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502721    2.119517   19.994040    ( 0.0000,  0.0000,  0.0000)
  66 O      4.017009    3.911324   19.252422    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092216    8.646884   19.961530    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889090    2.160449   21.001326    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020157    6.617624   21.061844    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836098    8.679528   19.999516    ( 0.0000,  0.0000,  0.0000)
  71 O      1.339055    4.399300   19.921563    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996225    6.237029   20.833512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:10:14  -5.83   +inf  -266.208477    2             
iter:   2  15:11:19  -5.89  -3.91  -266.208498    2             
iter:   3  15:12:24  -6.72  -3.99  -266.208168    2             
iter:   4  15:13:29  -7.00  -4.65  -266.208169    2             
iter:   5  15:14:34  -7.41  -4.81  -266.208178    2             

Converged after 5 iterations.

Dipole moment: (36.116092, 24.833165, -0.382827) |e|*Ang

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

Kinetic:       -621.376870
Potential:     +465.926852
External:        +0.000000
XC:            -121.427523
Entropy (-ST):   -0.550473
Local:          +10.944598
--------------------------
Free energy:   -266.483415
Extrapolated:  -266.208178

Fermi level: -2.62917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89357    0.23341
  0   295     -2.82784    0.21985
  0   296     -2.80013    0.21170
  0   297     -2.66422    0.14668

  1   294     -2.95481    0.24073
  1   295     -2.90783    0.23549
  1   296     -2.86770    0.22892
  1   297     -2.74294    0.18931


No gap

Forces in eV/Ang:
  0 Cu   -0.00137    0.00301    0.04203
  1 Cu    0.00197   -0.00137    0.04655
  2 Cu   -0.00134   -0.00301    0.04167
  3 Cu    0.00400   -0.00053    0.04748
  4 Cu    0.00169    0.00280    0.00104
  5 Cu    0.00571    0.02389   -0.01531
  6 Cu   -0.00638   -0.00317   -0.01031
  7 Cu   -0.00076    0.02114    0.00466
  8 Cu   -0.01013   -0.00457   -0.00387
  9 Cu   -0.00600   -0.00500   -0.00695
 10 Cu   -0.00187   -0.00276   -0.00347
 11 Cu    0.00011   -0.00352    0.00482
 12 Cu   -0.01433   -0.01374    0.00921
 13 Cu    0.03775   -0.05919   -0.11239
 14 Cu   -0.01401    0.03366   -0.15242
 15 Cu    0.00891   -0.00094   -0.01798
 16 Cu   -0.00198    0.00336    0.04619
 17 Cu    0.00267    0.00319    0.03775
 18 Cu    0.00019    0.00255    0.04460
 19 Cu    0.00164   -0.00082    0.04199
 20 Cu   -0.00673    0.00002   -0.01702
 21 Cu   -0.00752    0.01883   -0.00228
 22 Cu   -0.01009    0.01805   -0.02085
 23 Cu   -0.00033    0.01966   -0.03031
 24 Cu    0.00034    0.00013    0.00418
 25 Cu    0.00300    0.00084   -0.00342
 26 Cu   -0.00255    0.00013    0.00430
 27 Cu    0.00040   -0.00871    0.00892
 28 Cu    0.00537   -0.01080    0.01271
 29 Cu   -0.00374   -0.01010    0.00974
 30 Cu    0.00439    0.00125    0.04573
 31 Cu   -0.00397   -0.00370    0.03750
 32 Cu   -0.01548    0.03045    0.03216
 33 Cu   -0.00397    0.01387   -0.03320
 34 Cu    0.01437   -0.00945   -0.01868
 35 Cu    0.00468    0.00031   -0.00129
 36 Cu    0.01342   -0.00781    0.02284
 37 Cu   -0.00444    0.00145    0.01979
 38 Cu    0.00371    0.00812    0.04071
 39 Cu   -0.00286    0.00001    0.04444
 40 Cu   -0.00740    0.01551   -0.03044
 41 Cu    0.00423   -0.01009   -0.00805
 42 Cu    0.01160    0.01649   -0.02247
 43 Cu   -0.00341   -0.00040    0.00051
 44 Cu    0.00119   -0.00095    0.00538
 45 Cu   -0.00020    0.00692    0.01915
 46 Cu   -0.00010    0.00008    0.01653
 47 Cu   -0.00207   -0.00070    0.01155
 48 H    -0.00545   -0.00423    0.00039
 49 H     0.02670    0.00141   -0.01872
 50 H    -0.00254    0.03693   -0.03742
 51 H    -0.02067   -0.05553   -0.24575
 52 H    -0.12622    0.28511    1.38283
 53 H     0.04225   -0.01641   -0.02123
 54 H     0.03543   -0.01214   -0.03460
 55 H    -0.03133    0.04061   -0.03451
 56 H     0.10474   -0.23236   -0.13896
 57 H    -0.00395   -0.00620   -0.00691
 58 H     0.00608   -0.02874   -0.00394
 59 H     0.00182   -0.00595    0.00089
 60 H     0.00491   -0.00822    0.01213
 61 H     0.01877    0.02193   -0.01647
 62 H     0.00801    0.00539   -0.00826
 63 H     0.05399    0.09031   -0.03185
 64 H    -0.01569    0.02852   -0.02018
 65 O    -0.02531    0.00311    0.01081
 66 O    -0.07345   -0.36756   -0.56659
 67 O     0.00542    0.00136   -0.00014
 68 O    -0.05095    0.10056   -0.11078
 69 O     0.02565   -0.05831    0.01630
 70 O     0.02744    0.01908   -0.00843
 71 O     0.11719   -0.05091   -0.03557
 72 O    -0.04463   -0.08980    0.00966

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   |                  |  
 |    |    CuH   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     1.165762    1.502790   14.200496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446869    3.720577   14.195467    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733389    1.502706   14.209489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016269    3.717896   14.202661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301545    4.476642   16.303980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986842    2.284311   16.405191    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729371    4.454953   16.333902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437129    2.252602   16.323680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730141    5.935249   14.211159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015848    8.173922   14.193720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299013    5.944427   14.202198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581195    8.177868   14.193348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584801    6.708410   16.292009    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288422    8.943354   16.300407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012551    6.708398   16.287148    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282919    1.504629   14.217059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580565    3.719621   14.192180    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148267    4.478137   16.272672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577066    2.249140   16.289869    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161445    5.949038   14.190832    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445286    8.174214   14.188383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725536    8.926971   16.280243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439378    6.699311   16.287328    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155098    8.929347   16.279163    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293411    1.229700   20.080537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207930    2.106719   19.045229    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876538    2.081726   20.835233    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031117    4.056351   19.518220    ( 0.0000,  0.0000,  0.0000)
  52 H      4.083562    3.592541   18.036777    ( 0.0000,  0.0000,  0.0000)
  53 H      0.814280    3.535183   20.044559    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028309    4.706687   19.028505    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523083    1.256371   20.741416    ( 0.0000,  0.0000,  0.0000)
  56 H      4.380176    3.164091   19.958535    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437875    5.767621   20.819405    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694810    6.457052   20.951309    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820144    8.657071   20.063445    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001168    8.735853   19.022975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614080    7.822796   20.430231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969036    8.450659   18.996179    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677689    5.524041   20.227086    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529920    7.068891   20.532568    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502838    2.119385   19.993927    ( 0.0000,  0.0000,  0.0000)
  66 O      4.017319    3.911326   19.252405    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092247    8.646482   19.961574    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889467    2.160137   21.001673    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019965    6.616954   21.061854    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836263    8.679259   19.999325    ( 0.0000,  0.0000,  0.0000)
  71 O      1.339522    4.398885   19.921253    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996207    6.235854   20.833376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:23  -5.57   +inf  -266.208387    2             
iter:   2  15:18:28  -5.79  -3.86  -266.208312    2             
iter:   3  15:19:33  -6.62  -3.92  -266.207892    2             
iter:   4  15:20:38  -6.38  -4.49  -266.207852    2             
iter:   5  15:21:43  -7.26  -4.68  -266.207844    2             
iter:   6  15:22:48  -7.72  -4.96  -266.207836    2             

Converged after 6 iterations.

Dipole moment: (36.106838, 24.826631, -0.381151) |e|*Ang

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

Kinetic:       -621.442364
Potential:     +465.991676
External:        +0.000000
XC:            -121.426815
Entropy (-ST):   -0.550500
Local:          +10.944917
--------------------------
Free energy:   -266.483086
Extrapolated:  -266.207836

Fermi level: -2.62856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89305    0.23342
  0   295     -2.82727    0.21986
  0   296     -2.79956    0.21171
  0   297     -2.66360    0.14668

  1   294     -2.95423    0.24073
  1   295     -2.90716    0.23548
  1   296     -2.86709    0.22892
  1   297     -2.74224    0.18927


No gap

Forces in eV/Ang:
  0 Cu   -0.00180    0.00385    0.04021
  1 Cu    0.00264   -0.00163    0.04455
  2 Cu   -0.00199   -0.00225    0.04001
  3 Cu    0.00294   -0.00084    0.04568
  4 Cu    0.00115    0.00254    0.00006
  5 Cu    0.00454    0.02406   -0.01650
  6 Cu   -0.00537   -0.00344   -0.01146
  7 Cu   -0.00021    0.02135    0.00339
  8 Cu   -0.01054   -0.00482   -0.00510
  9 Cu   -0.00725   -0.00414   -0.00795
 10 Cu   -0.00244   -0.00299   -0.00485
 11 Cu    0.00072   -0.00279    0.00332
 12 Cu   -0.01309   -0.01254    0.00563
 13 Cu    0.03711   -0.05860   -0.11546
 14 Cu   -0.01515    0.03388   -0.15571
 15 Cu    0.00846   -0.00031   -0.02057
 16 Cu   -0.00096    0.00247    0.04439
 17 Cu    0.00307    0.00356    0.03629
 18 Cu   -0.00016    0.00172    0.04296
 19 Cu    0.00230   -0.00049    0.04037
 20 Cu   -0.00556    0.00031   -0.01755
 21 Cu   -0.00700    0.01855   -0.00261
 22 Cu   -0.00956    0.01791   -0.02133
 23 Cu   -0.00118    0.02000   -0.03057
 24 Cu    0.00085   -0.00052    0.00361
 25 Cu    0.00411    0.00105   -0.00343
 26 Cu   -0.00183   -0.00079    0.00368
 27 Cu    0.00136   -0.00901    0.00574
 28 Cu    0.00651   -0.01212    0.00945
 29 Cu   -0.00333   -0.01005    0.00596
 30 Cu    0.00548    0.00201    0.04385
 31 Cu   -0.00357   -0.00407    0.03542
 32 Cu   -0.01491    0.03067    0.03085
 33 Cu   -0.00451    0.01358   -0.03436
 34 Cu    0.01530   -0.00964   -0.01995
 35 Cu    0.00527    0.00114   -0.00207
 36 Cu    0.01326   -0.00637    0.01953
 37 Cu   -0.00351    0.00142    0.01623
 38 Cu    0.00306    0.00727    0.03904
 39 Cu   -0.00392    0.00038    0.04306
 40 Cu   -0.00797    0.01584   -0.03095
 41 Cu    0.00363   -0.00985   -0.00834
 42 Cu    0.01050    0.01626   -0.02277
 43 Cu   -0.00371   -0.00015    0.00067
 44 Cu   -0.00011   -0.00182    0.00480
 45 Cu   -0.00109    0.00577    0.01521
 46 Cu   -0.00156   -0.00019    0.01315
 47 Cu   -0.00242   -0.00200    0.00847
 48 H    -0.00553   -0.00299   -0.00028
 49 H     0.02522    0.00164   -0.02222
 50 H    -0.00091    0.03774   -0.04177
 51 H    -0.01925   -0.05609   -0.24483
 52 H    -0.12688    0.28417    1.38140
 53 H     0.04334   -0.01543   -0.02202
 54 H     0.03614   -0.01311   -0.03105
 55 H    -0.03041    0.04376   -0.03766
 56 H     0.10406   -0.23308   -0.13858
 57 H     0.00456   -0.02220   -0.01143
 58 H     0.01630   -0.02713   -0.00304
 59 H     0.00994   -0.00606    0.00029
 60 H     0.00943   -0.00629   -0.01100
 61 H     0.01880    0.02198   -0.01637
 62 H     0.00750    0.00524   -0.01282
 63 H     0.03595    0.05150   -0.06632
 64 H     0.00220   -0.00184   -0.00888
 65 O    -0.02302    0.00264    0.01745
 66 O    -0.08214   -0.36276   -0.56495
 67 O     0.00439    0.00606    0.00659
 68 O    -0.06148    0.10516   -0.12350
 69 O     0.00151   -0.03632    0.01937
 70 O     0.01177    0.01784    0.02446
 71 O     0.10825   -0.04770   -0.03644
 72 O    -0.04289    0.00087    0.03718

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   |                  |  
 |    |    CuH   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     1.165729    1.502784   14.200486    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446874    3.720563   14.195526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733391    1.502710   14.209539    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016246    3.717867   14.202739    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301497    4.476615   16.304069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986818    2.284337   16.405410    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729392    4.454937   16.333995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437046    2.252522   16.323603    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730132    5.935210   14.211189    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015827    8.173894   14.193729    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299004    5.944406   14.202211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581163    8.177873   14.193353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584772    6.708395   16.291995    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288379    8.943347   16.300400    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012546    6.708397   16.287169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282873    1.504631   14.217083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580535    3.719621   14.192190    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148229    4.478116   16.272670    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577025    2.249132   16.289885    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161420    5.949029   14.190826    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445281    8.174191   14.188391    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725511    8.926962   16.280207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439339    6.699278   16.287344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155050    8.929298   16.279143    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293484    1.229466   20.080593    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207996    2.106431   19.045218    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876937    2.081184   20.836037    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031520    4.056048   19.517872    ( 0.0000,  0.0000,  0.0000)
  52 H      4.084404    3.592635   18.036504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.814491    3.534899   20.044379    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028551    4.706342   19.028123    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523402    1.255967   20.742246    ( 0.0000,  0.0000,  0.0000)
  56 H      4.380399    3.164138   19.958283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437870    5.767297   20.819284    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694657    6.456398   20.951320    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820099    8.656835   20.063605    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001089    8.735637   19.023263    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614124    7.822357   20.430333    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969008    8.450219   18.996310    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677891    5.523867   20.227341    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529790    7.068687   20.532562    ( 0.0000,  0.0000,  0.0000)
  65 O      7.503004    2.119252   19.993845    ( 0.0000,  0.0000,  0.0000)
  66 O      4.017442    3.911320   19.252392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092276    8.646050   19.961651    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889773    2.159772   21.002056    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019741    6.616193   21.061849    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836425    8.678957   19.999203    ( 0.0000,  0.0000,  0.0000)
  71 O      1.340007    4.398410   19.920929    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996219    6.234685   20.833280    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:24:33  -5.44   +inf  -266.209106    3             
iter:   2  15:25:38  -5.27  -3.60  -266.208307    2             
iter:   3  15:26:43  -6.11  -3.71  -266.207399    2             
iter:   4  15:27:48  -6.16  -4.31  -266.207339    2             
iter:   5  15:28:53  -7.39  -4.70  -266.207319    2             
iter:   6  15:29:58  -6.99  -4.49  -266.207320    2             
iter:   7  15:31:03  -7.68  -4.82  -266.207327    2             

Converged after 7 iterations.

Dipole moment: (36.094413, 24.819663, -0.382186) |e|*Ang

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

Kinetic:       -621.297305
Potential:     +465.866923
External:        +0.000000
XC:            -121.445173
Entropy (-ST):   -0.550480
Local:          +10.943468
--------------------------
Free energy:   -266.482567
Extrapolated:  -266.207327

Fermi level: -2.62864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89311    0.23342
  0   295     -2.82736    0.21986
  0   296     -2.79958    0.21169
  0   297     -2.66367    0.14667

  1   294     -2.95431    0.24073
  1   295     -2.90726    0.23548
  1   296     -2.86716    0.22892
  1   297     -2.74247    0.18934


No gap

Forces in eV/Ang:
  0 Cu   -0.00120    0.00360    0.04209
  1 Cu    0.00298   -0.00186    0.04671
  2 Cu   -0.00234   -0.00219    0.04234
  3 Cu    0.00304   -0.00080    0.04764
  4 Cu    0.00121    0.00267    0.00135
  5 Cu    0.00438    0.02378   -0.01467
  6 Cu   -0.00481   -0.00349   -0.01071
  7 Cu    0.00023    0.02091    0.00439
  8 Cu   -0.01072   -0.00539   -0.00485
  9 Cu   -0.00700   -0.00384   -0.00739
 10 Cu   -0.00296   -0.00350   -0.00429
 11 Cu    0.00039   -0.00231    0.00431
 12 Cu   -0.01436   -0.01267    0.00858
 13 Cu    0.03750   -0.05820   -0.11304
 14 Cu   -0.01426    0.03494   -0.15400
 15 Cu    0.00871   -0.00041   -0.01939
 16 Cu   -0.00101    0.00265    0.04694
 17 Cu    0.00258    0.00339    0.03864
 18 Cu    0.00010    0.00201    0.04475
 19 Cu    0.00244   -0.00048    0.04240
 20 Cu   -0.00566    0.00048   -0.01688
 21 Cu   -0.00680    0.01876   -0.00170
 22 Cu   -0.00975    0.01768   -0.02079
 23 Cu   -0.00137    0.02035   -0.02929
 24 Cu    0.00011   -0.00074    0.00402
 25 Cu    0.00324    0.00096   -0.00321
 26 Cu   -0.00125   -0.00009    0.00373
 27 Cu    0.00091   -0.00876    0.00813
 28 Cu    0.00633   -0.01186    0.01190
 29 Cu   -0.00473   -0.01063    0.00854
 30 Cu    0.00523    0.00194    0.04621
 31 Cu   -0.00402   -0.00408    0.03809
 32 Cu   -0.01523    0.03054    0.03220
 33 Cu   -0.00513    0.01373   -0.03291
 34 Cu    0.01602   -0.00987   -0.01954
 35 Cu    0.00529    0.00050   -0.00203
 36 Cu    0.01362   -0.00665    0.02119
 37 Cu   -0.00420    0.00129    0.01859
 38 Cu    0.00282    0.00754    0.04143
 39 Cu   -0.00357    0.00025    0.04497
 40 Cu   -0.00814    0.01604   -0.02941
 41 Cu    0.00386   -0.00991   -0.00702
 42 Cu    0.01044    0.01635   -0.02128
 43 Cu   -0.00265    0.00019    0.00076
 44 Cu    0.00005   -0.00184    0.00558
 45 Cu   -0.00124    0.00506    0.01761
 46 Cu    0.00027   -0.00005    0.01479
 47 Cu   -0.00207   -0.00203    0.01004
 48 H    -0.00655   -0.00048   -0.00083
 49 H     0.02446    0.00175   -0.02309
 50 H    -0.00385    0.03866   -0.04336
 51 H    -0.03056   -0.05461   -0.24105
 52 H    -0.12788    0.28378    1.37975
 53 H     0.04383   -0.01532   -0.02232
 54 H     0.03827   -0.01533   -0.02429
 55 H    -0.03049    0.04335   -0.03982
 56 H     0.10293   -0.23144   -0.13901
 57 H     0.01271   -0.03800   -0.01590
 58 H     0.02820   -0.02661   -0.00199
 59 H     0.01753   -0.00645   -0.00068
 60 H     0.01278   -0.00512   -0.02899
 61 H     0.01950    0.02193   -0.01653
 62 H     0.00743    0.00503   -0.01451
 63 H     0.02181    0.02002   -0.09358
 64 H     0.01751   -0.02942    0.00055
 65 O    -0.02206   -0.00014    0.01997
 66 O    -0.06669   -0.36542   -0.56926
 67 O     0.00420    0.00676    0.00854
 68 O    -0.05904    0.10759   -0.12511
 69 O    -0.02082   -0.01987    0.02227
 70 O    -0.00022    0.01577    0.04542
 71 O     0.10256   -0.04384   -0.04275
 72 O    -0.04320    0.06401    0.05578

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   |                  |  
 |    |    CuH   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     1.165683    1.502763   14.200467    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446866    3.720557   14.195569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733385    1.502702   14.209579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016227    3.717843   14.202795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301432    4.476586   16.304164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986767    2.284396   16.405626    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729426    4.454892   16.334081    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436964    2.252442   16.323484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730112    5.935186   14.211208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015802    8.173863   14.193739    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298988    5.944382   14.202235    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581135    8.177870   14.193355    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584741    6.708373   16.291976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288339    8.943331   16.300384    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012532    6.708398   16.287169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282834    1.504623   14.217103    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580501    3.719618   14.192203    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148185    4.478100   16.272645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576980    2.249108   16.289893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161401    5.949022   14.190827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445262    8.174166   14.188402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725474    8.926939   16.280150    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439293    6.699246   16.287338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154990    8.929236   16.279110    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293588    1.229182   20.080648    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208054    2.106098   19.045181    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877394    2.080626   20.836699    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032123    4.055604   19.517552    ( 0.0000,  0.0000,  0.0000)
  52 H      4.085435    3.592707   18.036150    ( 0.0000,  0.0000,  0.0000)
  53 H      0.814794    3.534545   20.044102    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028859    4.705896   19.027676    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523782    1.255600   20.742952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.380630    3.164119   19.958060    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437977    5.766661   20.819073    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694625    6.455596   20.951345    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820168    8.656523   20.063792    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001093    8.735414   19.023304    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614184    7.821820   20.430452    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968976    8.449689   18.996404    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677892    5.523109   20.227163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529890    7.068013   20.532707    ( 0.0000,  0.0000,  0.0000)
  65 O      7.503244    2.119084   19.993838    ( 0.0000,  0.0000,  0.0000)
  66 O      4.017472    3.911250   19.252337    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092308    8.645581   19.961795    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889989    2.159360   21.002448    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019713    6.615482   21.061855    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836450    8.678591   19.999411    ( 0.0000,  0.0000,  0.0000)
  71 O      1.340463    4.397890   19.920524    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996265    6.234222   20.833436    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:33:52  -5.84   +inf  -266.206897    2             
iter:   2  15:34:57  -6.57  -4.17  -266.206911    2             
iter:   3  15:36:02  -7.26  -4.28  -266.206826    2             
iter:   4  15:37:07  -6.44  -4.58  -266.206840    2             
iter:   5  15:38:12  -7.54  -4.75  -266.206831    2             

Converged after 5 iterations.

Dipole moment: (36.096311, 24.812571, -0.383080) |e|*Ang

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

Kinetic:       -621.317219
Potential:     +465.886496
External:        +0.000000
XC:            -121.438680
Entropy (-ST):   -0.550482
Local:          +10.937813
--------------------------
Free energy:   -266.482072
Extrapolated:  -266.206831

Fermi level: -2.62949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89401    0.23343
  0   295     -2.82819    0.21986
  0   296     -2.80034    0.21166
  0   297     -2.66450    0.14666

  1   294     -2.95522    0.24073
  1   295     -2.90813    0.23548
  1   296     -2.86800    0.22892
  1   297     -2.74328    0.18933


No gap

Forces in eV/Ang:
  0 Cu   -0.00088    0.00366    0.04137
  1 Cu    0.00308   -0.00182    0.04621
  2 Cu   -0.00245   -0.00200    0.04195
  3 Cu    0.00318   -0.00061    0.04706
  4 Cu    0.00129    0.00280    0.00127
  5 Cu    0.00433    0.02398   -0.01460
  6 Cu   -0.00455   -0.00349   -0.01113
  7 Cu    0.00045    0.02106    0.00398
  8 Cu   -0.01059   -0.00514   -0.00469
  9 Cu   -0.00702   -0.00401   -0.00815
 10 Cu   -0.00327   -0.00349   -0.00456
 11 Cu    0.00039   -0.00223    0.00396
 12 Cu   -0.01508   -0.01315    0.01044
 13 Cu    0.03846   -0.05889   -0.11219
 14 Cu   -0.01355    0.03565   -0.15409
 15 Cu    0.00918   -0.00090   -0.01834
 16 Cu   -0.00106    0.00259    0.04665
 17 Cu    0.00230    0.00312    0.03823
 18 Cu    0.00024    0.00197    0.04417
 19 Cu    0.00246   -0.00063    0.04176
 20 Cu   -0.00579    0.00048   -0.01739
 21 Cu   -0.00671    0.01852   -0.00206
 22 Cu   -0.00983    0.01722   -0.02144
 23 Cu   -0.00133    0.02034   -0.02933
 24 Cu   -0.00015   -0.00047    0.00389
 25 Cu    0.00285    0.00065   -0.00377
 26 Cu   -0.00099    0.00046    0.00354
 27 Cu    0.00036   -0.00838    0.00984
 28 Cu    0.00588   -0.01130    0.01413
 29 Cu   -0.00534   -0.01057    0.01108
 30 Cu    0.00502    0.00207    0.04583
 31 Cu   -0.00425   -0.00391    0.03780
 32 Cu   -0.01545    0.03093    0.03199
 33 Cu   -0.00548    0.01389   -0.03299
 34 Cu    0.01652   -0.00968   -0.01971
 35 Cu    0.00550   -0.00008   -0.00249
 36 Cu    0.01330   -0.00709    0.02157
 37 Cu   -0.00486    0.00113    0.01987
 38 Cu    0.00275    0.00752    0.04101
 39 Cu   -0.00329    0.00002    0.04437
 40 Cu   -0.00819    0.01603   -0.02950
 41 Cu    0.00398   -0.01000   -0.00729
 42 Cu    0.01039    0.01607   -0.02142
 43 Cu   -0.00213    0.00002    0.00017
 44 Cu    0.00023   -0.00138    0.00559
 45 Cu   -0.00084    0.00487    0.02063
 46 Cu    0.00167    0.00079    0.01629
 47 Cu   -0.00162   -0.00141    0.01139
 48 H    -0.00693    0.00062   -0.00071
 49 H     0.02552    0.00093   -0.01950
 50 H    -0.01121    0.03789   -0.04034
 51 H    -0.04893   -0.05294   -0.23647
 52 H    -0.12886    0.28327    1.37594
 53 H     0.04494   -0.01768   -0.02309
 54 H     0.04137   -0.01874   -0.02142
 55 H    -0.03163    0.03814   -0.03891
 56 H     0.10084   -0.22914   -0.13967
 57 H     0.01197   -0.03881   -0.01590
 58 H     0.03104   -0.02868   -0.00121
 59 H     0.01682   -0.00812    0.00020
 60 H     0.01153   -0.00657   -0.02150
 61 H     0.02057    0.02129   -0.01673
 62 H     0.00815    0.00374   -0.01101
 63 H     0.02706    0.03103   -0.08301
 64 H     0.01470   -0.02519   -0.00026
 65 O    -0.02404   -0.00262    0.01890
 66 O    -0.05455   -0.36795   -0.55633
 67 O     0.00679    0.00094    0.00574
 68 O    -0.05047    0.09951   -0.10934
 69 O    -0.02356   -0.02491    0.02366
 70 O    -0.00036    0.01141    0.04082
 71 O     0.10818   -0.04883   -0.04901
 72 O    -0.04541    0.05811    0.05461

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.165625    1.502728   14.200439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446846    3.720555   14.195584    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733369    1.502681   14.209603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016211    3.717823   14.202818    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301343    4.476547   16.304284    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986700    2.284480   16.405834    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729481    4.454828   16.334147    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436888    2.252356   16.323327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730080    5.935178   14.211214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015772    8.173833   14.193750    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298962    5.944351   14.202263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581112    8.177862   14.193351    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584701    6.708345   16.291969    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288298    8.943311   16.300378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012499    6.708401   16.287170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282809    1.504604   14.217115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580464    3.719605   14.192211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148131    4.478082   16.272600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576925    2.249068   16.289903    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161394    5.949015   14.190828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445231    8.174142   14.188414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725431    8.926898   16.280101    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439254    6.699223   16.287322    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154921    8.929166   16.279079    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293719    1.228856   20.080706    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208120    2.105712   19.045149    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877831    2.080062   20.837198    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032730    4.055021   19.517302    ( 0.0000,  0.0000,  0.0000)
  52 H      4.086653    3.592755   18.035743    ( 0.0000,  0.0000,  0.0000)
  53 H      0.815207    3.534094   20.043710    ( 0.0000,  0.0000,  0.0000)
  54 H      1.029272    4.705307   19.027186    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524204    1.255234   20.743493    ( 0.0000,  0.0000,  0.0000)
  56 H      4.380856    3.164024   19.957869    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438198    5.765672   20.818761    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694759    6.454612   20.951392    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820361    8.656115   20.064017    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001176    8.735167   19.023141    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614275    7.821174   20.430584    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968950    8.449055   18.996489    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677727    5.521830   20.226611    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530220    7.066864   20.533011    ( 0.0000,  0.0000,  0.0000)
  65 O      7.503540    2.118848   19.993902    ( 0.0000,  0.0000,  0.0000)
  66 O      4.017545    3.911050   19.252333    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092369    8.645012   19.961986    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890182    2.158829   21.002972    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019930    6.614778   21.061890    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836317    8.678116   19.999944    ( 0.0000,  0.0000,  0.0000)
  71 O      1.340947    4.397272   19.919961    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996319    6.234494   20.833857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:11  -5.36   +inf  -266.206663    2             
iter:   2  15:44:16  -6.07  -3.94  -266.206527    2             
iter:   3  15:45:21  -6.71  -4.04  -266.206278    2             
iter:   4  15:46:26  -5.73  -4.39  -266.206274    2             
iter:   5  15:47:31  -7.06  -4.50  -266.206270    2             
iter:   6  15:48:36  -6.72  -4.64  -266.206224    2             
iter:   7  15:49:41  -6.98  -4.91  -266.206210    2             
iter:   8  15:50:46  -7.82  -5.05  -266.206203    2             

Converged after 8 iterations.

Dipole moment: (36.117654, 24.804591, -0.384084) |e|*Ang

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

Kinetic:       -621.196356
Potential:     +465.769803
External:        +0.000000
XC:            -121.443377
Entropy (-ST):   -0.550508
Local:          +10.938981
--------------------------
Free energy:   -266.481457
Extrapolated:  -266.206203

Fermi level: -2.63061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89530    0.23346
  0   295     -2.82919    0.21982
  0   296     -2.80147    0.21166
  0   297     -2.66561    0.14666

  1   294     -2.95648    0.24075
  1   295     -2.90921    0.23548
  1   296     -2.86911    0.22892
  1   297     -2.74433    0.18929


No gap

Forces in eV/Ang:
  0 Cu   -0.00180    0.00377    0.04147
  1 Cu    0.00273   -0.00153    0.04552
  2 Cu   -0.00200   -0.00236    0.04111
  3 Cu    0.00300   -0.00083    0.04687
  4 Cu    0.00125    0.00237    0.00052
  5 Cu    0.00484    0.02407   -0.01643
  6 Cu   -0.00581   -0.00358   -0.01128
  7 Cu   -0.00042    0.02132    0.00382
  8 Cu   -0.01013   -0.00454   -0.00537
  9 Cu   -0.00695   -0.00428   -0.00865
 10 Cu   -0.00198   -0.00291   -0.00564
 11 Cu    0.00077   -0.00293    0.00254
 12 Cu   -0.01260   -0.01213    0.00732
 13 Cu    0.03717   -0.05953   -0.11388
 14 Cu   -0.01549    0.03438   -0.15361
 15 Cu    0.00863   -0.00024   -0.01877
 16 Cu   -0.00107    0.00248    0.04518
 17 Cu    0.00300    0.00358    0.03724
 18 Cu   -0.00002    0.00177    0.04400
 19 Cu    0.00232   -0.00058    0.04134
 20 Cu   -0.00585    0.00020   -0.01731
 21 Cu   -0.00708    0.01855   -0.00230
 22 Cu   -0.00980    0.01804   -0.02123
 23 Cu   -0.00072    0.01973   -0.03073
 24 Cu    0.00101   -0.00019    0.00290
 25 Cu    0.00389    0.00102   -0.00383
 26 Cu   -0.00229   -0.00110    0.00296
 27 Cu    0.00095   -0.00958    0.00770
 28 Cu    0.00549   -0.01168    0.01161
 29 Cu   -0.00370   -0.01024    0.00904
 30 Cu    0.00548    0.00195    0.04493
 31 Cu   -0.00372   -0.00405    0.03639
 32 Cu   -0.01520    0.03056    0.03070
 33 Cu   -0.00429    0.01359   -0.03429
 34 Cu    0.01461   -0.00953   -0.02002
 35 Cu    0.00493    0.00108   -0.00198
 36 Cu    0.01316   -0.00643    0.02047
 37 Cu   -0.00364    0.00164    0.01772
 38 Cu    0.00301    0.00726    0.03986
 39 Cu   -0.00386    0.00040    0.04407
 40 Cu   -0.00798    0.01585   -0.03112
 41 Cu    0.00375   -0.00988   -0.00827
 42 Cu    0.01070    0.01624   -0.02278
 43 Cu   -0.00395   -0.00034    0.00025
 44 Cu    0.00023   -0.00141    0.00395
 45 Cu   -0.00046    0.00575    0.01979
 46 Cu   -0.00079   -0.00040    0.01565
 47 Cu   -0.00188   -0.00135    0.01109
 48 H    -0.00663    0.00049   -0.00038
 49 H     0.02713    0.00189   -0.01240
 50 H    -0.02203    0.04149   -0.04176
 51 H    -0.06859   -0.04926   -0.23184
 52 H    -0.13195    0.28210    1.37128
 53 H     0.04203   -0.01918   -0.02184
 54 H     0.03957   -0.01656   -0.02125
 55 H    -0.03692    0.03151   -0.04422
 56 H     0.10101   -0.22908   -0.13798
 57 H     0.00291   -0.01961   -0.01056
 58 H     0.02035   -0.02620   -0.00253
 59 H     0.00662   -0.00725    0.00062
 60 H     0.00591   -0.00742    0.00994
 61 H     0.01981    0.02387   -0.01703
 62 H     0.00901    0.00654   -0.00564
 63 H     0.05151    0.08825   -0.03499
 64 H    -0.00804    0.01701   -0.01534
 65 O    -0.02666   -0.00274    0.01136
 66 O    -0.01724   -0.37035   -0.56496
 67 O    -0.00033    0.00327   -0.00007
 68 O    -0.03399    0.12029   -0.12768
 69 O     0.00044   -0.03972    0.01684
 70 O     0.01662    0.02356    0.00253
 71 O     0.09853   -0.03558   -0.04467
 72 O    -0.04924   -0.05359    0.01193

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   |                  |  
 |    |    CuH   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     1.165558    1.502684   14.200389    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446811    3.720557   14.195557    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733354    1.502652   14.209591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016203    3.717802   14.202780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301254    4.476508   16.304396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986600    2.284587   16.406011    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729539    4.454726   16.334196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436810    2.252269   16.323111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730042    5.935185   14.211185    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015748    8.173809   14.193748    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298935    5.944315   14.202295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581082    8.177828   14.193332    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584657    6.708294   16.291952    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288250    8.943282   16.300355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012464    6.708410   16.287148    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282777    1.504574   14.217111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580416    3.719593   14.192222    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148065    4.478070   16.272515    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576873    2.249014   16.289891    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161378    5.949005   14.190830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445184    8.174122   14.188407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725384    8.926849   16.280052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439195    6.699195   16.287286    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154838    8.929088   16.279045    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293883    1.228473   20.080772    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208224    2.105276   19.045212    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878100    2.079549   20.837442    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033078    4.054310   19.517207    ( 0.0000,  0.0000,  0.0000)
  52 H      4.088074    3.592740   18.035177    ( 0.0000,  0.0000,  0.0000)
  53 H      0.815722    3.533504   20.043191    ( 0.0000,  0.0000,  0.0000)
  54 H      1.029800    4.704568   19.026644    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524599    1.254787   20.743728    ( 0.0000,  0.0000,  0.0000)
  56 H      4.381085    3.163819   19.957758    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438443    5.764489   20.818388    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694962    6.453427   20.951449    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820577    8.655599   20.064291    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001282    8.734877   19.023138    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614397    7.820421   20.430725    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968944    8.448325   18.996635    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677675    5.520650   20.226215    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530540    7.065676   20.533315    ( 0.0000,  0.0000,  0.0000)
  65 O      7.503865    2.118525   19.993959    ( 0.0000,  0.0000,  0.0000)
  66 O      4.018152    3.910648   19.252308    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092378    8.644340   19.962159    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890557    2.158419   21.003413    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020138    6.613880   21.061873    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836206    8.677663   20.000377    ( 0.0000,  0.0000,  0.0000)
  71 O      1.341344    4.396694   19.919251    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996336    6.234232   20.834059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:52:31  -5.35   +inf  -266.206321    2             
iter:   2  15:53:36  -5.68  -3.78  -266.205783    2             
iter:   3  15:54:42  -6.49  -3.87  -266.205427    2             
iter:   4  15:55:47  -5.90  -4.44  -266.205355    2             
iter:   5  15:56:52  -6.82  -4.57  -266.205370    2             
iter:   6  15:57:57  -7.07  -4.69  -266.205347    2             
iter:   7  15:59:02  -6.74  -4.89  -266.205337    2             
iter:   8  16:00:07  -8.07  -5.11  -266.205339    2             

Converged after 8 iterations.

Dipole moment: (36.136563, 24.794442, -0.386020) |e|*Ang

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

Kinetic:       -621.248955
Potential:     +465.814412
External:        +0.000000
XC:            -121.435189
Entropy (-ST):   -0.550481
Local:          +10.939634
--------------------------
Free energy:   -266.480579
Extrapolated:  -266.205339

Fermi level: -2.63186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89656    0.23346
  0   295     -2.83047    0.21983
  0   296     -2.80261    0.21163
  0   297     -2.66685    0.14665

  1   294     -2.95776    0.24075
  1   295     -2.91051    0.23549
  1   296     -2.87036    0.22892
  1   297     -2.74562    0.18931


No gap

Forces in eV/Ang:
  0 Cu   -0.00114    0.00376    0.04152
  1 Cu    0.00291   -0.00183    0.04615
  2 Cu   -0.00223   -0.00199    0.04192
  3 Cu    0.00321   -0.00071    0.04712
  4 Cu    0.00110    0.00255    0.00103
  5 Cu    0.00447    0.02399   -0.01500
  6 Cu   -0.00477   -0.00360   -0.01102
  7 Cu    0.00018    0.02112    0.00396
  8 Cu   -0.01058   -0.00475   -0.00485
  9 Cu   -0.00678   -0.00408   -0.00777
 10 Cu   -0.00273   -0.00306   -0.00475
 11 Cu    0.00044   -0.00248    0.00407
 12 Cu   -0.01377   -0.01253    0.00855
 13 Cu    0.03823   -0.05970   -0.11221
 14 Cu   -0.01511    0.03602   -0.15172
 15 Cu    0.00829   -0.00046   -0.01829
 16 Cu   -0.00111    0.00251    0.04660
 17 Cu    0.00253    0.00325    0.03821
 18 Cu    0.00009    0.00187    0.04417
 19 Cu    0.00232   -0.00060    0.04182
 20 Cu   -0.00577    0.00037   -0.01728
 21 Cu   -0.00676    0.01857   -0.00210
 22 Cu   -0.00981    0.01738   -0.02113
 23 Cu   -0.00102    0.01946   -0.02888
 24 Cu    0.00027   -0.00036    0.00349
 25 Cu    0.00317    0.00055   -0.00372
 26 Cu   -0.00147    0.00006    0.00338
 27 Cu    0.00039   -0.00891    0.00847
 28 Cu    0.00554   -0.01104    0.01284
 29 Cu   -0.00532   -0.01101    0.01056
 30 Cu    0.00506    0.00216    0.04576
 31 Cu   -0.00409   -0.00399    0.03780
 32 Cu   -0.01548    0.03075    0.03172
 33 Cu   -0.00521    0.01388   -0.03316
 34 Cu    0.01585   -0.00930   -0.01926
 35 Cu    0.00512    0.00010   -0.00216
 36 Cu    0.01373   -0.00722    0.01989
 37 Cu   -0.00442    0.00152    0.01815
 38 Cu    0.00295    0.00744    0.04097
 39 Cu   -0.00338    0.00010    0.04439
 40 Cu   -0.00820    0.01603   -0.02985
 41 Cu    0.00385   -0.00986   -0.00762
 42 Cu    0.01034    0.01598   -0.02181
 43 Cu   -0.00289   -0.00022    0.00004
 44 Cu    0.00020   -0.00134    0.00494
 45 Cu   -0.00066    0.00534    0.02095
 46 Cu    0.00149   -0.00050    0.01599
 47 Cu   -0.00164   -0.00105    0.01086
 48 H    -0.00616   -0.00050   -0.00011
 49 H     0.02784    0.00173   -0.00969
 50 H    -0.02079    0.04230   -0.04183
 51 H    -0.06311   -0.04946   -0.23466
 52 H    -0.13316    0.28070    1.36720
 53 H     0.04100   -0.02087   -0.02191
 54 H     0.03669   -0.01368   -0.03058
 55 H    -0.03692    0.03422   -0.04324
 56 H     0.10361   -0.23124   -0.13618
 57 H    -0.00692   -0.00096   -0.00523
 58 H     0.00792   -0.02663   -0.00383
 59 H    -0.00325   -0.00727    0.00120
 60 H     0.00211   -0.00866    0.03048
 61 H     0.01910    0.02495   -0.01746
 62 H     0.00934    0.00675   -0.00343
 63 H     0.06552    0.12055   -0.00713
 64 H    -0.02491    0.04663   -0.02620
 65 O    -0.02751   -0.00213    0.00724
 66 O    -0.02331   -0.36774   -0.56483
 67 O    -0.00215    0.00233   -0.00267
 68 O    -0.03612    0.11662   -0.13032
 69 O     0.02655   -0.05830    0.01238
 70 O     0.03296    0.02829   -0.02219
 71 O     0.10290   -0.03678   -0.03633
 72 O    -0.04776   -0.12334   -0.00753

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   |                  |  
 |    |    CuH   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     1.165471    1.502626   14.200320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446764    3.720566   14.195495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733333    1.502612   14.209548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016198    3.717786   14.202692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301148    4.476464   16.304515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986480    2.284713   16.406165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729602    4.454612   16.334244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436721    2.252177   16.322823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729992    5.935202   14.211142    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015723    8.173789   14.193738    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298899    5.944266   14.202333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581053    8.177778   14.193302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584598    6.708224   16.291932    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288193    8.943252   16.300326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012400    6.708414   16.287119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282755    1.504534   14.217100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580358    3.719568   14.192233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147996    4.478050   16.272370    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576813    2.248942   16.289854    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161367    5.948991   14.190828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445118    8.174107   14.188392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725332    8.926787   16.280022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439147    6.699155   16.287230    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154744    8.929006   16.279005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294095    1.227994   20.080858    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208400    2.104774   19.045436    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878170    2.079118   20.837357    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033189    4.053435   19.517231    ( 0.0000,  0.0000,  0.0000)
  52 H      4.089729    3.592620   18.034400    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816342    3.532715   20.042517    ( 0.0000,  0.0000,  0.0000)
  54 H      1.030430    4.703687   19.025883    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524946    1.254270   20.743579    ( 0.0000,  0.0000,  0.0000)
  56 H      4.381374    3.163411   19.957783    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438548    5.763383   20.818027    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695037    6.451985   20.951496    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820648    8.654951   20.064632    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001342    8.734502   19.023708    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614549    7.819553   20.430865    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968970    8.447480   18.996897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678017    5.520177   20.226505    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530543    7.064979   20.533423    ( 0.0000,  0.0000,  0.0000)
  65 O      7.504190    2.118111   19.993928    ( 0.0000,  0.0000,  0.0000)
  66 O      4.019317    3.910014   19.252245    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092296    8.643510   19.962255    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891142    2.158125   21.003677    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019889    6.612412   21.061722    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836423    8.677319   20.000218    ( 0.0000,  0.0000,  0.0000)
  71 O      1.341725    4.396129   19.918480    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996330    6.232040   20.833644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:01:51  -5.44   +inf  -266.204874    3             
iter:   2  16:02:56  -6.70  -4.18  -266.204739    2             
iter:   3  16:04:01  -7.03  -4.27  -266.204716    2             
iter:   4  16:05:06  -5.73  -4.34  -266.204719    3             
iter:   5  16:06:10  -6.30  -4.43  -266.204613    2             
iter:   6  16:07:15  -6.77  -4.71  -266.204623    2             
iter:   7  16:08:20  -7.32  -4.86  -266.204617    2             
iter:   8  16:09:25  -7.85  -5.03  -266.204619    2             

Converged after 8 iterations.

Dipole moment: (36.125621, 24.782517, -0.386601) |e|*Ang

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

Kinetic:       -621.247257
Potential:     +465.821680
External:        +0.000000
XC:            -121.446385
Entropy (-ST):   -0.550462
Local:          +10.942574
--------------------------
Free energy:   -266.479850
Extrapolated:  -266.204619

Fermi level: -2.63226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89705    0.23347
  0   295     -2.83079    0.21981
  0   296     -2.80296    0.21161
  0   297     -2.66722    0.14663

  1   294     -2.95826    0.24076
  1   295     -2.91091    0.23549
  1   296     -2.87073    0.22891
  1   297     -2.74600    0.18930


No gap

Forces in eV/Ang:
  0 Cu   -0.00123    0.00379    0.04208
  1 Cu    0.00318   -0.00158    0.04634
  2 Cu   -0.00235   -0.00202    0.04231
  3 Cu    0.00297   -0.00060    0.04772
  4 Cu    0.00105    0.00245    0.00113
  5 Cu    0.00434    0.02413   -0.01514
  6 Cu   -0.00493   -0.00379   -0.01096
  7 Cu    0.00009    0.02132    0.00411
  8 Cu   -0.01021   -0.00439   -0.00517
  9 Cu   -0.00657   -0.00447   -0.00820
 10 Cu   -0.00252   -0.00273   -0.00515
 11 Cu    0.00040   -0.00277    0.00395
 12 Cu   -0.01219   -0.01235    0.00842
 13 Cu    0.03903   -0.06077   -0.11318
 14 Cu   -0.01629    0.03679   -0.15217
 15 Cu    0.00729   -0.00062   -0.01703
 16 Cu   -0.00104    0.00232    0.04634
 17 Cu    0.00254    0.00329    0.03827
 18 Cu    0.00023    0.00183    0.04467
 19 Cu    0.00246   -0.00071    0.04200
 20 Cu   -0.00583    0.00026   -0.01703
 21 Cu   -0.00690    0.01847   -0.00197
 22 Cu   -0.00983    0.01734   -0.02083
 23 Cu   -0.00074    0.01910   -0.02920
 24 Cu    0.00032   -0.00030    0.00322
 25 Cu    0.00333    0.00056   -0.00381
 26 Cu   -0.00169   -0.00013    0.00317
 27 Cu    0.00063   -0.00920    0.00981
 28 Cu    0.00555   -0.01113    0.01328
 29 Cu   -0.00452   -0.01075    0.01050
 30 Cu    0.00528    0.00218    0.04587
 31 Cu   -0.00414   -0.00389    0.03780
 32 Cu   -0.01536    0.03091    0.03150
 33 Cu   -0.00507    0.01362   -0.03327
 34 Cu    0.01525   -0.00895   -0.01946
 35 Cu    0.00499    0.00013   -0.00212
 36 Cu    0.01307   -0.00711    0.02244
 37 Cu   -0.00411    0.00198    0.01934
 38 Cu    0.00273    0.00722    0.04097
 39 Cu   -0.00354    0.00014    0.04489
 40 Cu   -0.00810    0.01600   -0.03003
 41 Cu    0.00370   -0.00984   -0.00749
 42 Cu    0.01042    0.01595   -0.02196
 43 Cu   -0.00336   -0.00031   -0.00025
 44 Cu    0.00037   -0.00116    0.00450
 45 Cu   -0.00080    0.00551    0.01986
 46 Cu    0.00051   -0.00049    0.01711
 47 Cu   -0.00156   -0.00106    0.01213
 48 H    -0.00699    0.00078   -0.00055
 49 H     0.02588    0.00178   -0.01747
 50 H    -0.00502    0.04233   -0.04362
 51 H    -0.03515   -0.05130   -0.24427
 52 H    -0.13438    0.27795    1.36572
 53 H     0.04150   -0.01819   -0.02230
 54 H     0.03419   -0.01119   -0.03725
 55 H    -0.03251    0.04747   -0.03873
 56 H     0.10851   -0.23435   -0.13514
 57 H    -0.00109   -0.01127   -0.00831
 58 H     0.01290   -0.02566   -0.00369
 59 H     0.00282   -0.00652   -0.00069
 60 H     0.00664   -0.00703   -0.00036
 61 H     0.01830    0.02484   -0.01776
 62 H     0.00829    0.00565   -0.01067
 63 H     0.04036    0.06612   -0.05471
 64 H    -0.00523    0.01034   -0.01422
 65 O    -0.02307   -0.00283    0.01486
 66 O    -0.06355   -0.35967   -0.55784
 67 O     0.00066    0.00445    0.00553
 68 O    -0.05913    0.09935   -0.13151
 69 O     0.01376   -0.04409    0.01607
 70 O     0.02301    0.02364    0.01485
 71 O     0.10793   -0.04321   -0.03024
 72 O    -0.04140   -0.02668    0.03127

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   |                  |  
 |    |    CuH   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     1.165368    1.502561   14.200226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446709    3.720574   14.195397    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733309    1.502569   14.209467    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016195    3.717769   14.202552    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301054    4.476416   16.304640    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986358    2.284831   16.406280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729645    4.454508   16.334279    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436597    2.252072   16.322475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729933    5.935221   14.211083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015697    8.173774   14.193714    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298857    5.944204   14.202377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581021    8.177709   14.193260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584529    6.708128   16.291932    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288126    8.943222   16.300300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012319    6.708415   16.287083    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282735    1.504490   14.217079    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580285    3.719531   14.192247    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147913    4.478020   16.272205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576750    2.248859   16.289814    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161348    5.948971   14.190818    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445035    8.174101   14.188360    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725271    8.926718   16.279991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439096    6.699101   16.287173    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154637    8.928918   16.278981    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294335    1.227427   20.080961    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208636    2.104195   19.045689    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878299    2.078770   20.836893    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033551    4.052344   19.517178    ( 0.0000,  0.0000,  0.0000)
  52 H      4.091640    3.592332   18.033396    ( 0.0000,  0.0000,  0.0000)
  53 H      0.817082    3.531751   20.041671    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031139    4.702694   19.024752    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525313    1.253892   20.743103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.381839    3.162699   19.957977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438590    5.762192   20.817626    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695042    6.450262   20.951530    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820647    8.654173   20.065011    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001416    8.734050   19.024399    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614722    7.818543   20.430995    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969013    8.446483   18.997168    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678381    5.519579   20.226762    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530512    7.064230   20.533507    ( 0.0000,  0.0000,  0.0000)
  65 O      7.504579    2.117584   19.993917    ( 0.0000,  0.0000,  0.0000)
  66 O      4.020369    3.909243   19.252248    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092161    8.642532   19.962404    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891582    2.157669   21.003707    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019326    6.610526   21.061490    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836868    8.677014   19.999991    ( 0.0000,  0.0000,  0.0000)
  71 O      1.342196    4.395448   19.917735    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996411    6.229260   20.833196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:11  -5.41   +inf  -266.203549    3             
iter:   2  16:12:16  -6.60  -4.17  -266.203472    2             
iter:   3  16:13:21  -7.28  -4.21  -266.203473    2             
iter:   4  16:14:26  -6.41  -4.35  -266.203453    3             
iter:   5  16:15:31  -6.98  -4.41  -266.203406    2             
iter:   6  16:16:36  -7.23  -4.69  -266.203398    2             
iter:   7  16:17:41  -7.13  -4.85  -266.203407    2             
iter:   8  16:18:46  -7.77  -4.96  -266.203399    2             

Converged after 8 iterations.

Dipole moment: (36.093046, 24.767978, -0.387132) |e|*Ang

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

Kinetic:       -621.147076
Potential:     +465.744068
External:        +0.000000
XC:            -121.466067
Entropy (-ST):   -0.550468
Local:          +10.940910
--------------------------
Free energy:   -266.478634
Extrapolated:  -266.203399

Fermi level: -2.63263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89752    0.23349
  0   295     -2.83109    0.21979
  0   296     -2.80329    0.21160
  0   297     -2.66759    0.14663

  1   294     -2.95874    0.24077
  1   295     -2.91131    0.23549
  1   296     -2.87111    0.22892
  1   297     -2.74638    0.18931


No gap

Forces in eV/Ang:
  0 Cu   -0.00163    0.00395    0.04219
  1 Cu    0.00263   -0.00162    0.04676
  2 Cu   -0.00198   -0.00204    0.04210
  3 Cu    0.00325   -0.00076    0.04764
  4 Cu    0.00098    0.00234    0.00058
  5 Cu    0.00481    0.02413   -0.01569
  6 Cu   -0.00518   -0.00369   -0.01128
  7 Cu   -0.00026    0.02132    0.00386
  8 Cu   -0.00980   -0.00428   -0.00456
  9 Cu   -0.00608   -0.00459   -0.00761
 10 Cu   -0.00221   -0.00258   -0.00437
 11 Cu    0.00003   -0.00289    0.00487
 12 Cu   -0.01192   -0.01234    0.00814
 13 Cu    0.03916   -0.06148   -0.11304
 14 Cu   -0.01651    0.03670   -0.15141
 15 Cu    0.00758   -0.00069   -0.01643
 16 Cu   -0.00113    0.00240    0.04694
 17 Cu    0.00290    0.00331    0.03856
 18 Cu   -0.00008    0.00166    0.04481
 19 Cu    0.00218   -0.00065    0.04237
 20 Cu   -0.00587    0.00004   -0.01704
 21 Cu   -0.00689    0.01850   -0.00221
 22 Cu   -0.00985    0.01743   -0.02081
 23 Cu   -0.00050    0.01867   -0.02863
 24 Cu    0.00047   -0.00022    0.00359
 25 Cu    0.00371    0.00079   -0.00370
 26 Cu   -0.00212   -0.00045    0.00393
 27 Cu    0.00039   -0.00866    0.00981
 28 Cu    0.00555   -0.01113    0.01329
 29 Cu   -0.00382   -0.01061    0.01027
 30 Cu    0.00529    0.00227    0.04620
 31 Cu   -0.00385   -0.00401    0.03788
 32 Cu   -0.01559    0.03057    0.03102
 33 Cu   -0.00485    0.01396   -0.03361
 34 Cu    0.01460   -0.00906   -0.01880
 35 Cu    0.00494    0.00063   -0.00194
 36 Cu    0.01291   -0.00725    0.02264
 37 Cu   -0.00445    0.00211    0.01954
 38 Cu    0.00313    0.00733    0.04112
 39 Cu   -0.00363    0.00017    0.04483
 40 Cu   -0.00817    0.01581   -0.03041
 41 Cu    0.00368   -0.00971   -0.00787
 42 Cu    0.01037    0.01586   -0.02241
 43 Cu   -0.00396   -0.00028   -0.00016
 44 Cu    0.00075   -0.00114    0.00493
 45 Cu   -0.00056    0.00617    0.01929
 46 Cu    0.00017   -0.00045    0.01698
 47 Cu   -0.00178   -0.00114    0.01209
 48 H    -0.00751    0.00082   -0.00071
 49 H     0.02378    0.00132   -0.02568
 50 H     0.00384    0.04194   -0.04379
 51 H    -0.01597   -0.05229   -0.25120
 52 H    -0.13570    0.27587    1.36478
 53 H     0.04233   -0.01518   -0.02240
 54 H     0.03652   -0.01342   -0.03116
 55 H    -0.03128    0.05058   -0.03669
 56 H     0.11100   -0.23364   -0.13675
 57 H     0.01348   -0.03879   -0.01654
 58 H     0.03038   -0.02515   -0.00234
 59 H     0.01906   -0.00601   -0.00322
 60 H     0.01297   -0.00531   -0.04093
 61 H     0.01767    0.02218   -0.01717
 62 H     0.00747    0.00407   -0.01618
 63 H     0.01046   -0.00091   -0.11243
 64 H     0.02356   -0.04308    0.00340
 65 O    -0.02067   -0.00229    0.02235
 66 O    -0.08559   -0.35640   -0.55389
 67 O     0.00571    0.00718    0.01090
 68 O    -0.06852    0.09415   -0.12993
 69 O    -0.02318   -0.01412    0.02402
 70 O    -0.00180    0.01612    0.06038
 71 O     0.10586   -0.04663   -0.03937
 72 O    -0.03993    0.09798    0.07258

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   |                  |  
 |    |    CuH   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     1.165253    1.502491   14.200121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446660    3.720579   14.195281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733291    1.502530   14.209368    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016183    3.717746   14.202387    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300986    4.476363   16.304765    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986239    2.284908   16.406354    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729644    4.454425   16.334305    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436429    2.251942   16.322067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729873    5.935229   14.211023    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015672    8.173764   14.193684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298817    5.944127   14.202432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580974    8.177611   14.193228    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584440    6.708014   16.291960    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288046    8.943193   16.300281    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012235    6.708417   16.287037    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282697    1.504441   14.217066    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580192    3.719489   14.192274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147815    4.477971   16.272026    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576679    2.248768   16.289777    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161304    5.948943   14.190801    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444943    8.174102   14.188323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725203    8.926662   16.279951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439030    6.699025   16.287119    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154510    8.928821   16.278983    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294580    1.226758   20.081086    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208910    2.103497   19.045754    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878752    2.078481   20.836015    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034699    4.050954   19.516797    ( 0.0000,  0.0000,  0.0000)
  52 H      4.093864    3.591803   18.032193    ( 0.0000,  0.0000,  0.0000)
  53 H      0.817984    3.530630   20.040615    ( 0.0000,  0.0000,  0.0000)
  54 H      1.032007    4.701505   19.023277    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525751    1.253759   20.742344    ( 0.0000,  0.0000,  0.0000)
  56 H      4.382608    3.161600   19.958323    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438901    5.760236   20.816973    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695365    6.448182   20.951581    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820951    8.653246   20.065369    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001651    8.733529   19.024223    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614911    7.817274   20.431126    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969056    8.445241   18.997309    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678053    5.517199   20.225583    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531135    7.062105   20.533985    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505102    2.116907   19.994104    ( 0.0000,  0.0000,  0.0000)
  66 O      4.020745    3.908332   19.252390    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092075    8.641438   19.962759    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891600    2.156859   21.003462    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019236    6.608820   21.061352    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837016    8.676574   20.000796    ( 0.0000,  0.0000,  0.0000)
  71 O      1.342753    4.394531   19.916810    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996625    6.228746   20.833705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:21:35  -5.19   +inf  -266.203150    3             
iter:   2  16:22:40  -5.56  -3.69  -266.203068    3             
iter:   3  16:23:45  -6.34  -3.77  -266.202435    2             
iter:   4  16:24:50  -6.31  -4.21  -266.202401    3             
iter:   5  16:25:55  -6.64  -4.31  -266.202441    2             
iter:   6  16:27:00  -7.03  -4.41  -266.202402    2             
iter:   7  16:28:05  -6.80  -4.75  -266.202367    2             
iter:   8  16:29:10  -8.17  -4.78  -266.202362    2             

Converged after 8 iterations.

Dipole moment: (36.097749, 24.748576, -0.388534) |e|*Ang

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

Kinetic:       -621.126236
Potential:     +465.717812
External:        +0.000000
XC:            -121.452194
Entropy (-ST):   -0.550499
Local:          +10.933506
--------------------------
Free energy:   -266.477612
Extrapolated:  -266.202362

Fermi level: -2.63452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.89960    0.23351
  0   295     -2.83298    0.21979
  0   296     -2.80507    0.21156
  0   297     -2.66949    0.14664

  1   294     -2.96081    0.24078
  1   295     -2.91322    0.23549
  1   296     -2.87296    0.22891
  1   297     -2.74815    0.18925


No gap

Forces in eV/Ang:
  0 Cu   -0.00118    0.00363    0.04013
  1 Cu    0.00330   -0.00162    0.04403
  2 Cu   -0.00236   -0.00215    0.04047
  3 Cu    0.00293   -0.00063    0.04580
  4 Cu    0.00080    0.00237   -0.00069
  5 Cu    0.00416    0.02388   -0.01682
  6 Cu   -0.00467   -0.00407   -0.01231
  7 Cu    0.00017    0.02100    0.00273
  8 Cu   -0.00995   -0.00418   -0.00468
  9 Cu   -0.00608   -0.00448   -0.00717
 10 Cu   -0.00225   -0.00260   -0.00437
 11 Cu    0.00014   -0.00268    0.00543
 12 Cu   -0.01264   -0.01279    0.00457
 13 Cu    0.03833   -0.06029   -0.11543
 14 Cu   -0.01640    0.03576   -0.15329
 15 Cu    0.00743   -0.00015   -0.01925
 16 Cu   -0.00108    0.00237    0.04403
 17 Cu    0.00245    0.00340    0.03623
 18 Cu    0.00031    0.00198    0.04268
 19 Cu    0.00248   -0.00073    0.03989
 20 Cu   -0.00609   -0.00001   -0.01787
 21 Cu   -0.00695    0.01909   -0.00332
 22 Cu   -0.00988    0.01752   -0.02156
 23 Cu   -0.00036    0.01859   -0.02839
 24 Cu    0.00032   -0.00065    0.00314
 25 Cu    0.00313    0.00103   -0.00416
 26 Cu   -0.00195    0.00007    0.00348
 27 Cu    0.00112   -0.00868    0.00552
 28 Cu    0.00556   -0.01082    0.00914
 29 Cu   -0.00461   -0.01102    0.00752
 30 Cu    0.00525    0.00203    0.04378
 31 Cu   -0.00422   -0.00391    0.03573
 32 Cu   -0.01548    0.03066    0.03029
 33 Cu   -0.00531    0.01358   -0.03470
 34 Cu    0.01488   -0.00886   -0.01914
 35 Cu    0.00495    0.00015   -0.00244
 36 Cu    0.01379   -0.00758    0.01847
 37 Cu   -0.00347    0.00208    0.01491
 38 Cu    0.00268    0.00727    0.03880
 39 Cu   -0.00345    0.00021    0.04305
 40 Cu   -0.00800    0.01587   -0.03133
 41 Cu    0.00362   -0.00983   -0.00864
 42 Cu    0.01035    0.01637   -0.02359
 43 Cu   -0.00347   -0.00007   -0.00053
 44 Cu    0.00081   -0.00142    0.00450
 45 Cu   -0.00100    0.00609    0.01752
 46 Cu    0.00036   -0.00074    0.01362
 47 Cu   -0.00124   -0.00043    0.00868
 48 H    -0.00551   -0.00447    0.00070
 49 H     0.02645    0.00091   -0.01804
 50 H    -0.01253    0.04237   -0.03936
 51 H    -0.03937   -0.04821   -0.24564
 52 H    -0.13874    0.27486    1.35808
 53 H     0.04103   -0.01399   -0.02119
 54 H     0.04020   -0.01730   -0.01904
 55 H    -0.04081    0.02790   -0.04148
 56 H     0.10821   -0.22942   -0.13776
 57 H     0.00674   -0.02466   -0.01305
 58 H     0.02436   -0.02458   -0.00289
 59 H     0.01508   -0.00570   -0.00211
 60 H     0.00560   -0.00849    0.00038
 61 H     0.01665    0.02116   -0.01630
 62 H     0.00888    0.00549   -0.00602
 63 H     0.04526    0.07580   -0.04530
 64 H    -0.00236    0.00398   -0.01296
 65 O    -0.02935    0.00315    0.01310
 66 O    -0.04805   -0.35824   -0.54646
 67 O     0.00531    0.00593   -0.00117
 68 O    -0.03726    0.12044   -0.12781
 69 O    -0.00602   -0.03049    0.02008
 70 O     0.00737    0.02090    0.00867
 71 O     0.09729   -0.04073   -0.05046
 72 O    -0.05068   -0.04059    0.01501

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   |                  |  
 |    |    CuH   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     1.165119    1.502419   14.200004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446623    3.720581   14.195179    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733283    1.502497   14.209262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016161    3.717717   14.202234    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300930    4.476294   16.304811    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986105    2.284955   16.406348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729588    4.454351   16.334265    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436205    2.251791   16.321532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729816    5.935216   14.210979    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015642    8.173744   14.193643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298766    5.944041   14.202493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580910    8.177499   14.193205    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584349    6.707882   16.291917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287949    8.943171   16.300177    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012129    6.708410   16.286929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282645    1.504396   14.217064    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580074    3.719434   14.192309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147727    4.477888   16.271741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576622    2.248670   16.289640    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161240    5.948912   14.190772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444846    8.174100   14.188276    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725116    8.926626   16.279873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438952    6.698913   16.287002    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154376    8.928728   16.278943    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294858    1.225855   20.081268    ( 0.0000,  0.0000,  0.0000)
  49 H      7.209304    2.102637   19.045757    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879219    2.078198   20.834929    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036119    4.049337   19.516119    ( 0.0000,  0.0000,  0.0000)
  52 H      4.096402    3.591035   18.030739    ( 0.0000,  0.0000,  0.0000)
  53 H      0.819025    3.529369   20.039369    ( 0.0000,  0.0000,  0.0000)
  54 H      1.033155    4.699994   19.021727    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526069    1.253307   20.741307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.383660    3.160177   19.958757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439367    5.757732   20.816109    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695923    6.445705   20.951637    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821546    8.652163   20.065717    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001879    8.732838   19.024003    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615095    7.815670   20.431282    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969130    8.443739   18.997554    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677769    5.514611   20.224377    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531905    7.059479   20.534533    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505558    2.116185   19.994279    ( 0.0000,  0.0000,  0.0000)
  66 O      4.021333    3.907187   19.252831    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092031    8.640192   19.963057    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891924    2.156279   21.002994    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019319    6.606946   21.061234    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836995    8.676082   20.001554    ( 0.0000,  0.0000,  0.0000)
  71 O      1.343187    4.393497   19.915403    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996698    6.227562   20.833928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:55  -5.00   +inf  -266.202667    2             
iter:   2  16:32:00  -5.29  -3.55  -266.201725    2             
iter:   3  16:33:05  -6.10  -3.67  -266.200837    2             
iter:   4  16:34:10  -5.90  -4.12  -266.200709    2             
iter:   5  16:35:15  -6.36  -4.26  -266.200722    3             
iter:   6  16:36:20  -6.79  -4.34  -266.200686    2             
iter:   7  16:37:25  -6.30  -4.65  -266.200696    2             
iter:   8  16:38:30  -7.72  -4.79  -266.200702    2             

Converged after 8 iterations.

Dipole moment: (36.114820, 24.722616, -0.393260) |e|*Ang

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

Kinetic:       -621.294635
Potential:     +465.866689
External:        +0.000000
XC:            -121.431510
Entropy (-ST):   -0.550434
Local:          +10.933971
--------------------------
Free energy:   -266.475919
Extrapolated:  -266.200702

Fermi level: -2.63733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90248    0.23353
  0   295     -2.83554    0.21973
  0   296     -2.80775    0.21152
  0   297     -2.67216    0.14655

  1   294     -2.96376    0.24080
  1   295     -2.91606    0.23550
  1   296     -2.87578    0.22891
  1   297     -2.75099    0.18926


No gap

Forces in eV/Ang:
  0 Cu   -0.00234    0.00429    0.04326
  1 Cu    0.00170   -0.00186    0.04864
  2 Cu   -0.00143   -0.00207    0.04250
  3 Cu    0.00372   -0.00116    0.04827
  4 Cu    0.00092    0.00207   -0.00001
  5 Cu    0.00562    0.02414   -0.01620
  6 Cu   -0.00540   -0.00361   -0.01141
  7 Cu   -0.00058    0.02134    0.00373
  8 Cu   -0.00899   -0.00418   -0.00363
  9 Cu   -0.00575   -0.00468   -0.00687
 10 Cu   -0.00233   -0.00253   -0.00381
 11 Cu   -0.00058   -0.00299    0.00601
 12 Cu   -0.01227   -0.01245    0.01056
 13 Cu    0.03832   -0.06015   -0.10793
 14 Cu   -0.01492    0.03441   -0.14465
 15 Cu    0.00840   -0.00046   -0.01441
 16 Cu   -0.00123    0.00258    0.04928
 17 Cu    0.00355    0.00341    0.04016
 18 Cu   -0.00060    0.00139    0.04590
 19 Cu    0.00178   -0.00044    0.04413
 20 Cu   -0.00581   -0.00037   -0.01654
 21 Cu   -0.00661    0.01863   -0.00230
 22 Cu   -0.01008    0.01738   -0.02015
 23 Cu   -0.00062    0.01798   -0.02811
 24 Cu    0.00042   -0.00014    0.00343
 25 Cu    0.00452    0.00113   -0.00438
 26 Cu   -0.00229   -0.00055    0.00490
 27 Cu    0.00062   -0.00769    0.01121
 28 Cu    0.00598   -0.01154    0.01558
 29 Cu   -0.00290   -0.01073    0.01290
 30 Cu    0.00543    0.00242    0.04791
 31 Cu   -0.00339   -0.00442    0.03916
 32 Cu   -0.01629    0.02984    0.03090
 33 Cu   -0.00478    0.01473   -0.03348
 34 Cu    0.01397   -0.00925   -0.01868
 35 Cu    0.00541    0.00142   -0.00262
 36 Cu    0.01230   -0.00712    0.02161
 37 Cu   -0.00471    0.00258    0.02143
 38 Cu    0.00378    0.00760    0.04241
 39 Cu   -0.00385    0.00032    0.04550
 40 Cu   -0.00856    0.01557   -0.03041
 41 Cu    0.00378   -0.00943   -0.00788
 42 Cu    0.01015    0.01566   -0.02252
 43 Cu   -0.00453   -0.00024   -0.00007
 44 Cu    0.00116   -0.00114    0.00566
 45 Cu   -0.00059    0.00641    0.02304
 46 Cu   -0.00069    0.00002    0.01800
 47 Cu   -0.00196   -0.00163    0.01360
 48 H    -0.00686   -0.00436    0.00116
 49 H     0.02902    0.00038   -0.01060
 50 H    -0.01883    0.04142   -0.03666
 51 H    -0.06573   -0.04540   -0.23800
 52 H    -0.14191    0.27433    1.35263
 53 H     0.03800   -0.01473   -0.02103
 54 H     0.03642   -0.01519   -0.02727
 55 H    -0.04176    0.02580   -0.04058
 56 H     0.10444   -0.22683   -0.13669
 57 H    -0.00904    0.00778   -0.00468
 58 H     0.00579   -0.02405   -0.00476
 59 H    -0.00368   -0.00488    0.00028
 60 H    -0.00154   -0.01114    0.04222
 61 H     0.01633    0.02427   -0.01717
 62 H     0.00926    0.00642   -0.00143
 63 H     0.07160    0.13493    0.00679
 64 H    -0.03014    0.05394   -0.03030
 65 O    -0.03169    0.00120    0.00245
 66 O    -0.01010   -0.36580   -0.56258
 67 O     0.00136    0.00141   -0.00627
 68 O    -0.02853    0.12057   -0.12948
 69 O     0.03284   -0.06244    0.01215
 70 O     0.03629    0.02638   -0.04055
 71 O     0.09946   -0.03986   -0.04270
 72 O    -0.05068   -0.15647   -0.02073

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   |                  |  
 |    |    CuH   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     1.164989    1.502345   14.199908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446614    3.720572   14.195125    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733287    1.502478   14.209185    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016105    3.717670   14.202151    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300896    4.476218   16.304957    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985946    2.284967   16.406525    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729505    4.454248   16.334412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435941    2.251597   16.321014    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729759    5.935158   14.210973    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015606    8.173720   14.193602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298742    5.943945   14.202554    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580816    8.177361   14.193240    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584238    6.707761   16.291967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287839    8.943136   16.300182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012051    6.708402   16.286934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282542    1.504347   14.217097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579939    3.719404   14.192351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147614    4.477777   16.271442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576541    2.248579   16.289593    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161121    5.948873   14.190744    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444760    8.174095   14.188260    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725018    8.926628   16.279943    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438830    6.698780   16.286962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154212    8.928599   16.279015    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295133    1.224651   20.081534    ( 0.0000,  0.0000,  0.0000)
  49 H      7.209935    2.101537   19.045920    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879514    2.077784   20.833915    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036987    4.047536   19.515276    ( 0.0000,  0.0000,  0.0000)
  52 H      4.099299    3.590037   18.028898    ( 0.0000,  0.0000,  0.0000)
  53 H      0.820132    3.527918   20.037912    ( 0.0000,  0.0000,  0.0000)
  54 H      1.034523    4.698144   19.019841    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526249    1.252289   20.740193    ( 0.0000,  0.0000,  0.0000)
  56 H      4.384931    3.158470   19.959268    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439503    5.755641   20.815267    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696158    6.442757   20.951641    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821889    8.650918   20.066130    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001826    8.731834   19.025169    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615272    7.813753   20.431444    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969252    8.441935   18.998104    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678454    5.513792   20.224943    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531875    7.057962   20.534564    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505834    2.115374   19.994058    ( 0.0000,  0.0000,  0.0000)
  66 O      4.023425    3.905552   19.253117    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091886    8.638608   19.963102    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892990    2.156006   21.002308    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018356    6.603801   21.060879    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837699    8.675711   20.000547    ( 0.0000,  0.0000,  0.0000)
  71 O      1.343518    4.392365   19.913668    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996593    6.221606   20.832605    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:15  -4.70   +inf  -266.200290    3             
iter:   2  16:41:20  -6.07  -3.78  -266.199674    3             
iter:   3  16:42:25  -5.74  -3.91  -266.199363    3             
iter:   4  16:43:30  -5.67  -4.00  -266.199271    3             
iter:   5  16:44:35  -6.25  -3.94  -266.199058    2             
iter:   6  16:45:40  -6.15  -4.28  -266.198983    3             
iter:   7  16:46:45  -5.94  -4.43  -266.199125    2             
iter:   8  16:47:50  -7.37  -4.54  -266.199091    2             
iter:   9  16:48:55  -6.19  -4.57  -266.198992    2             
iter:  10  16:50:00  -7.73  -4.88  -266.198993    2             

Converged after 10 iterations.

Dipole moment: (36.062986, 24.689732, -0.392738) |e|*Ang

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

Kinetic:       -621.039265
Potential:     +465.665595
External:        +0.000000
XC:            -121.491034
Entropy (-ST):   -0.550438
Local:          +10.940931
--------------------------
Free energy:   -266.474212
Extrapolated:  -266.198993

Fermi level: -2.63718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90247    0.23355
  0   295     -2.83534    0.21971
  0   296     -2.80750    0.21149
  0   297     -2.67200    0.14655

  1   294     -2.96377    0.24081
  1   295     -2.91592    0.23550
  1   296     -2.87557    0.22890
  1   297     -2.75082    0.18926


No gap

Forces in eV/Ang:
  0 Cu   -0.00198    0.00404    0.04273
  1 Cu    0.00221   -0.00178    0.04752
  2 Cu   -0.00162   -0.00213    0.04248
  3 Cu    0.00349   -0.00096    0.04809
  4 Cu    0.00073    0.00219   -0.00047
  5 Cu    0.00505    0.02398   -0.01648
  6 Cu   -0.00520   -0.00396   -0.01149
  7 Cu   -0.00038    0.02118    0.00338
  8 Cu   -0.00924   -0.00438   -0.00493
  9 Cu   -0.00582   -0.00468   -0.00833
 10 Cu   -0.00243   -0.00288   -0.00456
 11 Cu   -0.00021   -0.00263    0.00593
 12 Cu   -0.01283   -0.01244    0.00837
 13 Cu    0.03871   -0.05980   -0.10993
 14 Cu   -0.01459    0.03499   -0.14553
 15 Cu    0.00831   -0.00055   -0.01337
 16 Cu   -0.00123    0.00250    0.04787
 17 Cu    0.00320    0.00345    0.03935
 18 Cu   -0.00031    0.00163    0.04544
 19 Cu    0.00194   -0.00056    0.04312
 20 Cu   -0.00602   -0.00043   -0.01667
 21 Cu   -0.00692    0.01885   -0.00248
 22 Cu   -0.01005    0.01734   -0.02032
 23 Cu   -0.00030    0.01836   -0.02848
 24 Cu   -0.00001   -0.00062    0.00331
 25 Cu    0.00324    0.00130   -0.00494
 26 Cu   -0.00206    0.00030    0.00340
 27 Cu    0.00059   -0.00785    0.01065
 28 Cu    0.00530   -0.01168    0.01402
 29 Cu   -0.00348   -0.01036    0.01065
 30 Cu    0.00527    0.00225    0.04693
 31 Cu   -0.00367   -0.00420    0.03844
 32 Cu   -0.01609    0.02995    0.03099
 33 Cu   -0.00498    0.01433   -0.03375
 34 Cu    0.01427   -0.00905   -0.01958
 35 Cu    0.00516    0.00055   -0.00396
 36 Cu    0.01231   -0.00665    0.02321
 37 Cu   -0.00496    0.00239    0.02041
 38 Cu    0.00348    0.00749    0.04153
 39 Cu   -0.00364    0.00030    0.04530
 40 Cu   -0.00829    0.01564   -0.03059
 41 Cu    0.00355   -0.00964   -0.00790
 42 Cu    0.01027    0.01596   -0.02298
 43 Cu   -0.00356    0.00006   -0.00133
 44 Cu    0.00133   -0.00141    0.00488
 45 Cu   -0.00063    0.00521    0.01794
 46 Cu   -0.00003    0.00055    0.01739
 47 Cu   -0.00135   -0.00173    0.01215
 48 H    -0.01409    0.00763   -0.00119
 49 H     0.02339    0.00037   -0.02956
 50 H     0.00707    0.03844   -0.03918
 51 H    -0.03431   -0.04905   -0.24392
 52 H    -0.14327    0.27173    1.35112
 53 H     0.03485   -0.01423   -0.02208
 54 H     0.02969   -0.01103   -0.04148
 55 H    -0.02569    0.06155   -0.02902
 56 H     0.10544   -0.22759   -0.13554
 57 H     0.01333   -0.03149   -0.01683
 58 H     0.02833   -0.02167   -0.00310
 59 H     0.01150   -0.00292   -0.00320
 60 H     0.01429   -0.00554   -0.05395
 61 H     0.01815    0.02720   -0.01868
 62 H     0.00652    0.00386   -0.02243
 63 H    -0.00082   -0.02448   -0.13144
 64 H     0.02916   -0.05596    0.00663
 65 O    -0.01490   -0.01189    0.02284
 66 O    -0.05471   -0.36055   -0.56150
 67 O     0.00535    0.00041    0.01985
 68 O    -0.07439    0.07700   -0.12922
 69 O    -0.02250   -0.01345    0.02499
 70 O     0.00438    0.01059    0.07451
 71 O     0.11502   -0.04796   -0.03214
 72 O    -0.03526    0.13534    0.09175

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   |                  |  
 |    |    CuH   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     1.164851    1.502257   14.199787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446636    3.720546   14.195084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733302    1.502457   14.209133    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016026    3.717611   14.202175    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300851    4.476132   16.305181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985771    2.284955   16.406899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729410    4.454139   16.334745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435632    2.251347   16.320597    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729716    5.935066   14.211003    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015541    8.173669   14.193570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298695    5.943845   14.202603    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580696    8.177235   14.193291    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584102    6.707644   16.292128    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287685    8.943080   16.300289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011979    6.708405   16.287029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282394    1.504301   14.217148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579775    3.719370   14.192354    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147479    4.477649   16.271237    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576415    2.248493   16.289651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160979    5.948841   14.190675    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444696    8.174070   14.188260    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724906    8.926625   16.280038    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438691    6.698639   16.287031    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154039    8.928418   16.279190    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295159    1.223514   20.081801    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210625    2.100133   19.045608    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880542    2.076996   20.833176    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038323    4.045389   19.514006    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102651    3.588804   18.026739    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821211    3.526270   20.036181    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035897    4.696037   19.017087    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526902    1.251791   20.739676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386469    3.156429   19.959825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440018    5.752711   20.814050    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696762    6.439355   20.951645    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822395    8.649548   20.066514    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001984    8.730661   19.024637    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615510    7.811608   20.431566    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969327    8.439679   18.998282    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677794    5.509565   20.222866    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532901    7.054015   20.535240    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506504    2.114029   19.994071    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025565    3.903561   19.253137    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091729    8.636578   19.963778    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893355    2.154535   21.001547    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018087    6.600865   21.060695    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838193    8.674906   20.001447    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344292    4.390838   19.911954    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996822    6.220152   20.833401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:51:46  -4.84   +inf  -266.197834    3             
iter:   2  16:52:51  -5.72  -3.73  -266.197821    2             
iter:   3  16:53:56  -6.32  -3.80  -266.197444    2             
iter:   4  16:55:01  -5.55  -3.98  -266.197549    2             
iter:   5  16:56:06  -6.67  -4.10  -266.197356    2             
iter:   6  16:57:11  -6.01  -4.24  -266.197279    2             
iter:   7  16:58:16  -7.03  -4.44  -266.197269    2             
iter:   8  16:59:21  -7.29  -4.64  -266.197259    2             
iter:   9  17:00:26  -7.28  -4.79  -266.197283    2             
iter:  10  17:01:31  -7.69  -4.82  -266.197263    2             

Converged after 10 iterations.

Dipole moment: (36.062057, 24.648790, -0.395995) |e|*Ang

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

Kinetic:       -621.203404
Potential:     +465.792907
External:        +0.000000
XC:            -121.441237
Entropy (-ST):   -0.550453
Local:          +10.929697
--------------------------
Free energy:   -266.472490
Extrapolated:  -266.197263

Fermi level: -2.64048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90598    0.23358
  0   295     -2.83862    0.21971
  0   296     -2.81068    0.21145
  0   297     -2.67533    0.14656

  1   294     -2.96732    0.24083
  1   295     -2.91928    0.23551
  1   296     -2.87889    0.22890
  1   297     -2.75398    0.18919


No gap

Forces in eV/Ang:
  0 Cu   -0.00160    0.00390    0.04099
  1 Cu    0.00294   -0.00169    0.04547
  2 Cu   -0.00216   -0.00211    0.04097
  3 Cu    0.00313   -0.00082    0.04644
  4 Cu    0.00074    0.00222   -0.00145
  5 Cu    0.00461    0.02389   -0.01731
  6 Cu   -0.00487   -0.00422   -0.01253
  7 Cu    0.00004    0.02109    0.00230
  8 Cu   -0.00940   -0.00445   -0.00398
  9 Cu   -0.00624   -0.00468   -0.00735
 10 Cu   -0.00291   -0.00318   -0.00346
 11 Cu   -0.00007   -0.00253    0.00694
 12 Cu   -0.01376   -0.01322    0.00568
 13 Cu    0.03786   -0.05827   -0.11178
 14 Cu   -0.01427    0.03326   -0.14656
 15 Cu    0.00849    0.00041   -0.01467
 16 Cu   -0.00102    0.00241    0.04574
 17 Cu    0.00282    0.00339    0.03739
 18 Cu    0.00002    0.00178    0.04363
 19 Cu    0.00237   -0.00069    0.04111
 20 Cu   -0.00600   -0.00044   -0.01769
 21 Cu   -0.00680    0.01898   -0.00340
 22 Cu   -0.01026    0.01720   -0.02153
 23 Cu   -0.00053    0.01851   -0.02722
 24 Cu   -0.00024   -0.00072    0.00411
 25 Cu    0.00260    0.00140   -0.00433
 26 Cu   -0.00161    0.00111    0.00372
 27 Cu    0.00102   -0.00773    0.00726
 28 Cu    0.00574   -0.01079    0.01113
 29 Cu   -0.00414   -0.01090    0.00857
 30 Cu    0.00546    0.00224    0.04501
 31 Cu   -0.00402   -0.00409    0.03666
 32 Cu   -0.01627    0.02999    0.03023
 33 Cu   -0.00548    0.01422   -0.03464
 34 Cu    0.01493   -0.00901   -0.01891
 35 Cu    0.00546   -0.00023   -0.00364
 36 Cu    0.01306   -0.00740    0.02097
 37 Cu   -0.00446    0.00198    0.01724
 38 Cu    0.00288    0.00742    0.03955
 39 Cu   -0.00372    0.00021    0.04363
 40 Cu   -0.00844    0.01584   -0.03138
 41 Cu    0.00348   -0.00980   -0.00854
 42 Cu    0.01016    0.01610   -0.02386
 43 Cu   -0.00262    0.00014   -0.00057
 44 Cu    0.00115   -0.00143    0.00568
 45 Cu   -0.00090    0.00535    0.01749
 46 Cu    0.00025    0.00024    0.01452
 47 Cu   -0.00146   -0.00050    0.00942
 48 H    -0.00716   -0.00526    0.00074
 49 H     0.02676   -0.00003   -0.01708
 50 H    -0.01524    0.03725   -0.03449
 51 H    -0.01544   -0.05026   -0.24388
 52 H    -0.14276    0.26840    1.34300
 53 H     0.03262   -0.01431   -0.02013
 54 H     0.03539   -0.01716   -0.01958
 55 H    -0.03823    0.02568   -0.03817
 56 H     0.10501   -0.22845   -0.13408
 57 H     0.00807   -0.01879   -0.01361
 58 H     0.01956   -0.02016   -0.00370
 59 H     0.01265   -0.00261   -0.00126
 60 H     0.00547   -0.00899    0.00290
 61 H     0.01568    0.02355   -0.01493
 62 H     0.00965    0.00853   -0.00056
 63 H     0.05493    0.09657   -0.02440
 64 H    -0.01269    0.02075   -0.01962
 65 O    -0.02896    0.00561    0.00753
 66 O    -0.07386   -0.34941   -0.55353
 67 O     0.00623    0.00214   -0.00942
 68 O    -0.03261    0.12035   -0.11704
 69 O    -0.00395   -0.02521    0.02189
 70 O     0.00633    0.01765    0.00095
 71 O     0.10683   -0.03776   -0.05821
 72 O    -0.05294   -0.08996   -0.00394

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   |                  |  
 |    |    CuH   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     1.164847    1.502252   14.199787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446638    3.720543   14.195092    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733299    1.502452   14.209147    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016023    3.717609   14.202207    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300837    4.476124   16.305187    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985763    2.284964   16.406934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729412    4.454127   16.334770    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435625    2.251343   16.320617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729717    5.935064   14.211018    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015532    8.173662   14.193580    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298684    5.943845   14.202606    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580696    8.177245   14.193295    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584099    6.707645   16.292131    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287679    8.943081   16.300295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011973    6.708402   16.287041    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282392    1.504301   14.217156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579772    3.719363   14.192348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147482    4.477642   16.271253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576408    2.248491   16.289658    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160984    5.948844   14.190672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444699    8.174066   14.188270    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724901    8.926623   16.280045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438693    6.698636   16.287041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154037    8.928416   16.279196    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295157    1.223446   20.081810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210649    2.100068   19.045594    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880548    2.076897   20.833307    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038551    4.045309   19.513917    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102762    3.588767   18.026684    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821192    3.526232   20.036139    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035934    4.695941   19.017077    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526924    1.251646   20.739782    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386511    3.156365   19.959817    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440074    5.752605   20.813993    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696785    6.439280   20.951642    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822448    8.649525   20.066522    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001976    8.730611   19.024634    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615502    7.811543   20.431588    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969337    8.439621   18.998353    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677883    5.509659   20.223030    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532852    7.054002   20.535207    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506501    2.114041   19.994025    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025405    3.903552   19.253122    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091735    8.636510   19.963710    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893488    2.154587   21.001648    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018133    6.600867   21.060717    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838128    8.674859   20.001396    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344319    4.390840   19.911782    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996762    6.219658   20.833209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:03:15  -5.88   +inf  -266.198289    2             
iter:   2  17:04:20  -5.51  -3.75  -266.197788    2             
iter:   3  17:05:25  -6.42  -3.83  -266.197284    2             
iter:   4  17:06:30  -7.11  -4.80  -266.197246    2             
iter:   5  17:07:35  -8.26  -5.08  -266.197243    2             

Converged after 5 iterations.

Dipole moment: (36.065637, 24.646866, -0.395769) |e|*Ang

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

Kinetic:       -621.130417
Potential:     +465.721659
External:        +0.000000
XC:            -121.456232
Entropy (-ST):   -0.550466
Local:          +10.942980
--------------------------
Free energy:   -266.472476
Extrapolated:  -266.197243

Fermi level: -2.64037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90590    0.23358
  0   295     -2.83852    0.21971
  0   296     -2.81059    0.21146
  0   297     -2.67524    0.14657

  1   294     -2.96722    0.24083
  1   295     -2.91914    0.23550
  1   296     -2.87877    0.22890
  1   297     -2.75386    0.18919


No gap

Forces in eV/Ang:
  0 Cu   -0.00170    0.00404    0.04088
  1 Cu    0.00281   -0.00168    0.04560
  2 Cu   -0.00210   -0.00211    0.04088
  3 Cu    0.00319   -0.00084    0.04637
  4 Cu    0.00084    0.00219   -0.00143
  5 Cu    0.00468    0.02404   -0.01730
  6 Cu   -0.00493   -0.00419   -0.01246
  7 Cu    0.00004    0.02125    0.00236
  8 Cu   -0.00944   -0.00434   -0.00436
  9 Cu   -0.00662   -0.00488   -0.00835
 10 Cu   -0.00298   -0.00316   -0.00428
 11 Cu    0.00011   -0.00276    0.00569
 12 Cu   -0.01488   -0.01339    0.00456
 13 Cu    0.03737   -0.05783   -0.11260
 14 Cu   -0.01328    0.03293   -0.14994
 15 Cu    0.00950    0.00016   -0.01637
 16 Cu   -0.00104    0.00238    0.04586
 17 Cu    0.00291    0.00339    0.03743
 18 Cu   -0.00002    0.00163    0.04362
 19 Cu    0.00238   -0.00071    0.04108
 20 Cu   -0.00592   -0.00048   -0.01758
 21 Cu   -0.00671    0.01873   -0.00340
 22 Cu   -0.01026    0.01712   -0.02139
 23 Cu   -0.00064    0.01857   -0.02812
 24 Cu    0.00007   -0.00043    0.00360
 25 Cu    0.00306    0.00139   -0.00493
 26 Cu   -0.00178    0.00095    0.00334
 27 Cu    0.00075   -0.00732    0.00555
 28 Cu    0.00539   -0.01104    0.00959
 29 Cu   -0.00403   -0.01071    0.00641
 30 Cu    0.00551    0.00230    0.04503
 31 Cu   -0.00397   -0.00410    0.03661
 32 Cu   -0.01633    0.03013    0.03032
 33 Cu   -0.00552    0.01427   -0.03457
 34 Cu    0.01493   -0.00912   -0.01969
 35 Cu    0.00556   -0.00013   -0.00427
 36 Cu    0.01303   -0.00723    0.01969
 37 Cu   -0.00491    0.00160    0.01596
 38 Cu    0.00296    0.00740    0.03957
 39 Cu   -0.00380    0.00020    0.04355
 40 Cu   -0.00857    0.01577   -0.03136
 41 Cu    0.00353   -0.00975   -0.00854
 42 Cu    0.01006    0.01592   -0.02391
 43 Cu   -0.00306   -0.00005   -0.00111
 44 Cu    0.00092   -0.00117    0.00517
 45 Cu   -0.00073    0.00534    0.01428
 46 Cu    0.00030    0.00082    0.01262
 47 Cu   -0.00142   -0.00102    0.00680
 48 H    -0.00851   -0.00239   -0.00003
 49 H     0.02566    0.00097   -0.01850
 50 H    -0.01121    0.03730   -0.03388
 51 H    -0.02681   -0.04772   -0.24127
 52 H    -0.14487    0.26854    1.34396
 53 H     0.03329   -0.01084   -0.02008
 54 H     0.03204   -0.01378   -0.02419
 55 H    -0.03558    0.03218   -0.03533
 56 H     0.10207   -0.22516   -0.13639
 57 H     0.00484   -0.01155   -0.01118
 58 H     0.01676   -0.01751   -0.00384
 59 H     0.00878   -0.00169   -0.00092
 60 H     0.00578   -0.00789    0.00093
 61 H     0.01575    0.02602   -0.01604
 62 H     0.00868    0.00913   -0.00621
 63 H     0.04610    0.07856   -0.04051
 64 H    -0.00716    0.01172   -0.01610
 65 O    -0.02771    0.00240    0.00850
 66 O    -0.07225   -0.35155   -0.54941
 67 O     0.00736   -0.00083   -0.00666
 68 O    -0.03570    0.11308   -0.11876
 69 O    -0.00580   -0.02793    0.02113
 70 O     0.00858    0.01392    0.00894
 71 O     0.10820   -0.04482   -0.05819
 72 O    -0.05208   -0.06532    0.00916

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.164839    1.502242   14.199783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446638    3.720533   14.195101    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733294    1.502443   14.209170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016020    3.717604   14.202261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300799    4.476106   16.305190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985742    2.284986   16.406997    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729424    4.454101   16.334792    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435620    2.251332   16.320642    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729719    5.935060   14.211040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015517    8.173649   14.193596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298665    5.943846   14.202607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580692    8.177264   14.193300    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584092    6.707649   16.292123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287662    8.943082   16.300293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011963    6.708397   16.287046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282387    1.504301   14.217167    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579765    3.719350   14.192330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147487    4.477627   16.271274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576389    2.248483   16.289660    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160989    5.948848   14.190662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444703    8.174058   14.188286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724893    8.926617   16.280033    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438696    6.698632   16.287045    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154033    8.928407   16.279185    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295146    1.223325   20.081822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210691    2.099941   19.045558    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880587    2.076697   20.833581    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038923    4.045163   19.513755    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102975    3.588694   18.026584    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821160    3.526180   20.036052    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035985    4.695770   19.017015    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526989    1.251398   20.740018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386576    3.156257   19.959782    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440156    5.752455   20.813896    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696804    6.439146   20.951634    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822519    8.649484   20.066543    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001958    8.730516   19.024642    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615486    7.811429   20.431624    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969350    8.439507   18.998457    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678010    5.509735   20.223263    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532782    7.053931   20.535157    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506502    2.114042   19.993932    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025097    3.903511   19.253125    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091758    8.636343   19.963589    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893744    2.154639   21.001840    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018228    6.600832   21.060755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838025    8.674735   20.001322    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344388    4.390784   19.911430    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996646    6.218779   20.832903    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:34  -5.41   +inf  -266.199980    3             
iter:   2  17:13:39  -5.05  -3.51  -266.198819    2             
iter:   3  17:14:44  -5.91  -3.61  -266.197218    2             
iter:   4  17:15:49  -6.71  -4.41  -266.197138    3             
iter:   5  17:16:54  -7.48  -4.84  -266.197110    2             

Converged after 5 iterations.

Dipole moment: (36.073635, 24.642986, -0.395110) |e|*Ang

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

Kinetic:       -621.006368
Potential:     +465.617273
External:        +0.000000
XC:            -121.478843
Entropy (-ST):   -0.550477
Local:          +10.946066
--------------------------
Free energy:   -266.472348
Extrapolated:  -266.197110

Fermi level: -2.64031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90588    0.23359
  0   295     -2.83847    0.21971
  0   296     -2.81053    0.21146
  0   297     -2.67517    0.14657

  1   294     -2.96719    0.24084
  1   295     -2.91907    0.23550
  1   296     -2.87871    0.22890
  1   297     -2.75369    0.18914


No gap

Forces in eV/Ang:
  0 Cu   -0.00174    0.00384    0.03991
  1 Cu    0.00273   -0.00170    0.04467
  2 Cu   -0.00203   -0.00231    0.03989
  3 Cu    0.00325   -0.00088    0.04537
  4 Cu    0.00085    0.00230   -0.00230
  5 Cu    0.00478    0.02386   -0.01822
  6 Cu   -0.00501   -0.00404   -0.01335
  7 Cu   -0.00004    0.02106    0.00152
  8 Cu   -0.00923   -0.00435   -0.00514
  9 Cu   -0.00652   -0.00455   -0.00926
 10 Cu   -0.00291   -0.00321   -0.00538
 11 Cu    0.00010   -0.00252    0.00421
 12 Cu   -0.01453   -0.01307    0.00329
 13 Cu    0.03732   -0.05787   -0.11408
 14 Cu   -0.01339    0.03306   -0.15068
 15 Cu    0.00953    0.00021   -0.01778
 16 Cu   -0.00107    0.00254    0.04493
 17 Cu    0.00293    0.00340    0.03651
 18 Cu   -0.00005    0.00178    0.04267
 19 Cu    0.00232   -0.00070    0.04012
 20 Cu   -0.00598   -0.00058   -0.01829
 21 Cu   -0.00675    0.01890   -0.00418
 22 Cu   -0.01025    0.01734   -0.02215
 23 Cu   -0.00066    0.01862   -0.02909
 24 Cu    0.00015   -0.00055    0.00252
 25 Cu    0.00313    0.00148   -0.00572
 26 Cu   -0.00180    0.00048    0.00230
 27 Cu    0.00078   -0.00741    0.00397
 28 Cu    0.00547   -0.01132    0.00802
 29 Cu   -0.00393   -0.01063    0.00508
 30 Cu    0.00547    0.00210    0.04406
 31 Cu   -0.00395   -0.00413    0.03559
 32 Cu   -0.01634    0.02995    0.02940
 33 Cu   -0.00545    0.01443   -0.03547
 34 Cu    0.01474   -0.00921   -0.02056
 35 Cu    0.00550    0.00031   -0.00489
 36 Cu    0.01282   -0.00692    0.01771
 37 Cu   -0.00471    0.00161    0.01412
 38 Cu    0.00302    0.00758    0.03858
 39 Cu   -0.00377    0.00022    0.04262
 40 Cu   -0.00854    0.01566   -0.03220
 41 Cu    0.00354   -0.00986   -0.00924
 42 Cu    0.01008    0.01611   -0.02479
 43 Cu   -0.00306    0.00006   -0.00183
 44 Cu    0.00090   -0.00137    0.00396
 45 Cu   -0.00070    0.00505    0.01318
 46 Cu    0.00020    0.00078    0.01118
 47 Cu   -0.00144   -0.00111    0.00542
 48 H    -0.01009    0.00068   -0.00074
 49 H     0.02485    0.00089   -0.02104
 50 H    -0.00322    0.03732   -0.03436
 51 H    -0.04576   -0.04536   -0.23706
 52 H    -0.14635    0.26885    1.34367
 53 H     0.03484   -0.00790   -0.02146
 54 H     0.02869   -0.01080   -0.03479
 55 H    -0.03099    0.04283   -0.03158
 56 H     0.10000   -0.22143   -0.13802
 57 H     0.00102   -0.00504   -0.00980
 58 H     0.01429   -0.01937   -0.00440
 59 H     0.00300   -0.00226   -0.00129
 60 H     0.00567   -0.00815   -0.00174
 61 H     0.01612    0.02640   -0.01721
 62 H     0.00759    0.00666   -0.01505
 63 H     0.03098    0.04472   -0.06909
 64 H     0.00231   -0.00977   -0.01065
 65 O    -0.02518   -0.00155    0.01129
 66 O    -0.05518   -0.35679   -0.54695
 67 O     0.00777   -0.00022    0.00117
 68 O    -0.04432    0.10170   -0.11659
 69 O     0.00013   -0.03409    0.01919
 70 O     0.01487    0.01300    0.01125
 71 O     0.10616   -0.04908   -0.04902
 72 O    -0.04878   -0.02599    0.02736

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   |                  |  
 |    |    CuH   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     1.164838    1.502241   14.199781    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446638    3.720532   14.195100    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733293    1.502441   14.209170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016019    3.717603   14.202263    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300795    4.476104   16.305187    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985739    2.284989   16.407000    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729426    4.454098   16.334790    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435619    2.251330   16.320641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729719    5.935060   14.211040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015516    8.173648   14.193596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298663    5.943846   14.202605    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580692    8.177266   14.193299    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584091    6.707649   16.292118    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287660    8.943081   16.300289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011962    6.708396   16.287042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282386    1.504300   14.217166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579764    3.719349   14.192326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147487    4.477626   16.271271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576387    2.248482   16.289655    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160989    5.948849   14.190659    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444703    8.174057   14.188285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724892    8.926616   16.280027    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438696    6.698632   16.287041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154032    8.928405   16.279179    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295142    1.223317   20.081822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210695    2.099926   19.045552    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880605    2.076676   20.833610    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038921    4.045152   19.513746    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102995    3.588687   18.026576    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821160    3.526182   20.036039    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035983    4.695757   19.016984    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527005    1.251391   20.740051    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386578    3.156251   19.959774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440154    5.752459   20.813891    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696798    6.439128   20.951632    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822512    8.649478   20.066546    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001954    8.730505   19.024648    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615484    7.811418   20.431626    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969350    8.439490   18.998451    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677998    5.509685   20.223239    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532788    7.053890   20.535159    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506507    2.114034   19.993925    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025096    3.903494   19.253131    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091762    8.636322   19.963589    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893758    2.154622   21.001863    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018225    6.600809   21.060754    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838030    8.674717   20.001311    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344395    4.390764   19.911405    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996640    6.218740   20.832903    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:54  -5.00   +inf  -266.205037    2             
iter:   2  17:22:59  -4.58  -3.29  -266.202214    2             
iter:   3  17:24:04  -5.48  -3.38  -266.197156    2             
iter:   4  17:25:09  -6.95  -4.60  -266.197135    2             
iter:   5  17:26:14  -7.21  -4.71  -266.197095    2             
iter:   6  17:27:19  -8.29  -5.10  -266.197102    2             

Converged after 6 iterations.

Dipole moment: (36.073964, 24.642943, -0.395769) |e|*Ang

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

Kinetic:       -621.098519
Potential:     +465.705515
External:        +0.000000
XC:            -121.467995
Entropy (-ST):   -0.550448
Local:          +10.939120
--------------------------
Free energy:   -266.472326
Extrapolated:  -266.197102

Fermi level: -2.63994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90548    0.23359
  0   295     -2.83808    0.21971
  0   296     -2.81013    0.21145
  0   297     -2.67477    0.14655

  1   294     -2.96679    0.24083
  1   295     -2.91871    0.23550
  1   296     -2.87834    0.22890
  1   297     -2.75352    0.18923


No gap

Forces in eV/Ang:
  0 Cu   -0.00165    0.00382    0.04206
  1 Cu    0.00282   -0.00174    0.04652
  2 Cu   -0.00206   -0.00224    0.04200
  3 Cu    0.00321   -0.00088    0.04745
  4 Cu    0.00082    0.00228   -0.00054
  5 Cu    0.00475    0.02369   -0.01650
  6 Cu   -0.00510   -0.00416   -0.01169
  7 Cu   -0.00007    0.02093    0.00322
  8 Cu   -0.00922   -0.00450   -0.00412
  9 Cu   -0.00628   -0.00450   -0.00754
 10 Cu   -0.00295   -0.00322   -0.00391
 11 Cu   -0.00027   -0.00245    0.00610
 12 Cu   -0.01459   -0.01261    0.00670
 13 Cu    0.03705   -0.05759   -0.11011
 14 Cu   -0.01373    0.03377   -0.14641
 15 Cu    0.00910    0.00047   -0.01455
 16 Cu   -0.00110    0.00254    0.04679
 17 Cu    0.00286    0.00345    0.03845
 18 Cu   -0.00000    0.00190    0.04471
 19 Cu    0.00229   -0.00066    0.04220
 20 Cu   -0.00608   -0.00049   -0.01676
 21 Cu   -0.00693    0.01902   -0.00246
 22 Cu   -0.01029    0.01738   -0.02067
 23 Cu   -0.00071    0.01857   -0.02752
 24 Cu   -0.00017   -0.00084    0.00376
 25 Cu    0.00285    0.00153   -0.00448
 26 Cu   -0.00176    0.00056    0.00349
 27 Cu    0.00095   -0.00793    0.00764
 28 Cu    0.00519   -0.01145    0.01138
 29 Cu   -0.00459   -0.01121    0.00891
 30 Cu    0.00543    0.00214    0.04602
 31 Cu   -0.00400   -0.00414    0.03768
 32 Cu   -0.01630    0.02981    0.03093
 33 Cu   -0.00534    0.01428   -0.03392
 34 Cu    0.01466   -0.00925   -0.01934
 35 Cu    0.00560    0.00020   -0.00364
 36 Cu    0.01351   -0.00673    0.02159
 37 Cu   -0.00448    0.00201    0.01773
 38 Cu    0.00300    0.00757    0.04061
 39 Cu   -0.00367    0.00026    0.04476
 40 Cu   -0.00838    0.01581   -0.03060
 41 Cu    0.00347   -0.00988   -0.00771
 42 Cu    0.01030    0.01624   -0.02303
 43 Cu   -0.00281    0.00008   -0.00049
 44 Cu    0.00112   -0.00161    0.00534
 45 Cu   -0.00094    0.00483    0.01682
 46 Cu    0.00064    0.00003    0.01521
 47 Cu   -0.00103   -0.00132    0.00883
 48 H    -0.00983    0.00145   -0.00040
 49 H     0.02454    0.00136   -0.02108
 50 H    -0.00360    0.03784   -0.03675
 51 H    -0.04771   -0.04557   -0.23629
 52 H    -0.14618    0.26896    1.34264
 53 H     0.03473   -0.00840   -0.02018
 54 H     0.02789   -0.00981   -0.03463
 55 H    -0.03200    0.04428   -0.03309
 56 H     0.10072   -0.22171   -0.13814
 57 H     0.00137   -0.00503   -0.00934
 58 H     0.01486   -0.01854   -0.00426
 59 H     0.00301   -0.00185   -0.00130
 60 H     0.00619   -0.00729   -0.00252
 61 H     0.01608    0.02693   -0.01682
 62 H     0.00728    0.00725   -0.01568
 63 H     0.02958    0.04569   -0.07146
 64 H     0.00364   -0.00770   -0.00873
 65 O    -0.02291   -0.00349    0.01395
 66 O    -0.02655   -0.36361   -0.55940
 67 O     0.00767    0.00208    0.01094
 68 O    -0.05813    0.09661   -0.12709
 69 O     0.00688   -0.03966    0.01820
 70 O     0.02027    0.01558    0.01341
 71 O     0.10916   -0.05230   -0.03810
 72 O    -0.04226    0.02077    0.04667

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   |                  |  
 |    |    CuH   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     1.164837    1.502238   14.199779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446638    3.720531   14.195100    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733292    1.502439   14.209173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016018    3.717603   14.202272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300785    4.476101   16.305188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985733    2.284995   16.407015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729430    4.454093   16.334795    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435618    2.251328   16.320644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729719    5.935059   14.211044    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015512    8.173645   14.193597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298659    5.943847   14.202604    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580691    8.177268   14.193298    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584089    6.707649   16.292114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287656    8.943080   16.300286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011959    6.708394   16.287042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282384    1.504299   14.217166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579763    3.719347   14.192322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147488    4.477624   16.271274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576383    2.248481   16.289654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160990    5.948850   14.190656    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444704    8.174055   14.188287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724890    8.926614   16.280022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438697    6.698630   16.287041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154031    8.928401   16.279173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295135    1.223302   20.081823    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210701    2.099899   19.045538    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880642    2.076633   20.833663    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038915    4.045128   19.513730    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103037    3.588670   18.026550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821160    3.526183   20.036016    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035977    4.695735   19.016924    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527034    1.251380   20.740113    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386584    3.156240   19.959758    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440151    5.752466   20.813880    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696787    6.439096   20.951628    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822498    8.649468   20.066552    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001948    8.730484   19.024659    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615481    7.811397   20.431630    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969348    8.439457   18.998438    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677970    5.509584   20.223186    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532803    7.053812   20.535168    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506520    2.114013   19.993916    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025148    3.903448   19.253124    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091771    8.636283   19.963607    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893762    2.154578   21.001889    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018205    6.600751   21.060750    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838050    8.674686   20.001295    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344413    4.390717   19.911375    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996640    6.218750   20.832939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:02  -7.12   +inf  -266.197115    2             
iter:   2  17:30:07  -7.45  -4.61  -266.197086    2             
iter:   3  17:31:12  -7.93  -4.90  -266.197094    2             

Converged after 3 iterations.

Dipole moment: (36.072940, 24.642421, -0.396898) |e|*Ang

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

Kinetic:       -621.218431
Potential:     +465.813660
External:        +0.000000
XC:            -121.455058
Entropy (-ST):   -0.550419
Local:          +10.937945
--------------------------
Free energy:   -266.472304
Extrapolated:  -266.197094

Fermi level: -2.64065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90614    0.23358
  0   295     -2.83876    0.21970
  0   296     -2.81077    0.21142
  0   297     -2.67548    0.14655

  1   294     -2.96750    0.24083
  1   295     -2.91949    0.23551
  1   296     -2.87906    0.22890
  1   297     -2.75422    0.18922


No gap

Forces in eV/Ang:
  0 Cu   -0.00147    0.00386    0.04236
  1 Cu    0.00311   -0.00160    0.04641
  2 Cu   -0.00222   -0.00199    0.04248
  3 Cu    0.00303   -0.00065    0.04784
  4 Cu    0.00062    0.00223   -0.00021
  5 Cu    0.00428    0.02378   -0.01594
  6 Cu   -0.00469   -0.00438   -0.01125
  7 Cu    0.00015    0.02095    0.00366
  8 Cu   -0.00962   -0.00460   -0.00320
  9 Cu   -0.00626   -0.00463   -0.00637
 10 Cu   -0.00294   -0.00324   -0.00258
 11 Cu   -0.00012   -0.00249    0.00779
 12 Cu   -0.01494   -0.01299    0.00897
 13 Cu    0.03751   -0.05791   -0.10801
 14 Cu   -0.01357    0.03390   -0.14369
 15 Cu    0.00901    0.00026   -0.01186
 16 Cu   -0.00104    0.00231    0.04660
 17 Cu    0.00269    0.00334    0.03854
 18 Cu    0.00010    0.00185    0.04487
 19 Cu    0.00235   -0.00081    0.04222
 20 Cu   -0.00609   -0.00035   -0.01637
 21 Cu   -0.00699    0.01906   -0.00207
 22 Cu   -0.01018    0.01712   -0.02041
 23 Cu   -0.00050    0.01866   -0.02630
 24 Cu   -0.00021   -0.00090    0.00498
 25 Cu    0.00249    0.00149   -0.00334
 26 Cu   -0.00167    0.00105    0.00454
 27 Cu    0.00071   -0.00774    0.01000
 28 Cu    0.00507   -0.01091    0.01370
 29 Cu   -0.00484   -0.01129    0.01140
 30 Cu    0.00539    0.00230    0.04609
 31 Cu   -0.00411   -0.00395    0.03797
 32 Cu   -0.01607    0.03016    0.03153
 33 Cu   -0.00555    0.01397   -0.03357
 34 Cu    0.01511   -0.00915   -0.01805
 35 Cu    0.00548   -0.00035   -0.00257
 36 Cu    0.01367   -0.00719    0.02475
 37 Cu   -0.00476    0.00181    0.02029
 38 Cu    0.00283    0.00731    0.04075
 39 Cu   -0.00356    0.00014    0.04512
 40 Cu   -0.00825    0.01602   -0.03007
 41 Cu    0.00336   -0.00995   -0.00723
 42 Cu    0.01025    0.01623   -0.02269
 43 Cu   -0.00264    0.00017    0.00044
 44 Cu    0.00109   -0.00152    0.00642
 45 Cu   -0.00078    0.00512    0.01968
 46 Cu    0.00113    0.00018    0.01771
 47 Cu   -0.00102   -0.00080    0.01147
 48 H    -0.00972    0.00124   -0.00036
 49 H     0.02473    0.00128   -0.02067
 50 H    -0.00453    0.03774   -0.03590
 51 H    -0.04601   -0.04583   -0.23654
 52 H    -0.14632    0.26896    1.34310
 53 H     0.03449   -0.00926   -0.02035
 54 H     0.02874   -0.01083   -0.03309
 55 H    -0.03233    0.04264   -0.03283
 56 H     0.10059   -0.22168   -0.13765
 57 H     0.00233   -0.00706   -0.00995
 58 H     0.01602   -0.01895   -0.00417
 59 H     0.00427   -0.00217   -0.00158
 60 H     0.00618   -0.00759   -0.00334
 61 H     0.01620    0.02643   -0.01679
 62 H     0.00762    0.00716   -0.01414
 63 H     0.03143    0.04968   -0.06748
 64 H     0.00196   -0.00586   -0.00981
 65 O    -0.02387   -0.00354    0.01281
 66 O    -0.03367   -0.36350   -0.56132
 67 O     0.00851    0.00041    0.00758
 68 O    -0.05382    0.09633   -0.12061
 69 O     0.00530   -0.03861    0.01832
 70 O     0.01799    0.01395    0.01174
 71 O     0.11040   -0.05305   -0.04287
 72 O    -0.04454    0.00803    0.04123

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 HH      O   |  
 |H   |                  |  
 |    |    CuH   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     1.164834    1.502234   14.199779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446638    3.720529   14.195105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733290    1.502435   14.209181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016016    3.717601   14.202289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300771    4.476096   16.305197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985725    2.285005   16.407046    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729435    4.454086   16.334812    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435616    2.251325   16.320657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729719    5.935059   14.211052    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015507    8.173640   14.193603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298652    5.943848   14.202607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580689    8.177273   14.193301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584087    6.707649   16.292117    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287649    8.943079   16.300290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011953    6.708390   16.287049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282382    1.504298   14.217171    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579761    3.719344   14.192319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147491    4.477620   16.271287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576377    2.248479   16.289660    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160992    5.948852   14.190655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444705    8.174051   14.188292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724887    8.926610   16.280023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438699    6.698627   16.287049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154031    8.928397   16.279173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295124    1.223281   20.081824    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210709    2.099858   19.045517    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880695    2.076570   20.833743    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038909    4.045092   19.513707    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103102    3.588645   18.026507    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821159    3.526183   20.035981    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035969    4.695699   19.016837    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527077    1.251362   20.740207    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386593    3.156223   19.959736    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440149    5.752472   20.813862    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696775    6.439046   20.951622    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822480    8.649452   20.066559    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001940    8.730453   19.024670    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615476    7.811364   20.431636    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969345    8.439407   18.998422    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677930    5.509439   20.223109    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532824    7.053697   20.535182    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506540    2.113979   19.993903    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025238    3.903372   19.253100    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091786    8.636224   19.963637    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893763    2.154505   21.001934    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018174    6.600663   21.060744    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838080    8.674639   20.001271    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344445    4.390643   19.911331    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996641    6.218787   20.833001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:02  -5.73   +inf  -266.198058    3             
iter:   2  17:36:07  -5.38  -3.68  -266.197990    2             
iter:   3  17:37:12  -6.22  -3.80  -266.197029    2             
iter:   4  17:38:17  -7.12  -4.63  -266.197026    2             
iter:   5  17:39:22  -7.85  -4.91  -266.197040    2             

Converged after 5 iterations.

Dipole moment: (36.070843, 24.641411, -0.396242) |e|*Ang

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

Kinetic:       -621.124683
Potential:     +465.728538
External:        +0.000000
XC:            -121.463286
Entropy (-ST):   -0.550444
Local:          +10.937613
--------------------------
Free energy:   -266.472262
Extrapolated:  -266.197040

Fermi level: -2.64029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90581    0.23358
  0   295     -2.83842    0.21971
  0   296     -2.81045    0.21144
  0   297     -2.67513    0.14656

  1   294     -2.96714    0.24083
  1   295     -2.91908    0.23551
  1   296     -2.87869    0.22890
  1   297     -2.75386    0.18923


No gap

Forces in eV/Ang:
  0 Cu   -0.00153    0.00386    0.04217
  1 Cu    0.00303   -0.00165    0.04639
  2 Cu   -0.00220   -0.00207    0.04224
  3 Cu    0.00309   -0.00075    0.04761
  4 Cu    0.00076    0.00223   -0.00050
  5 Cu    0.00451    0.02375   -0.01639
  6 Cu   -0.00492   -0.00432   -0.01168
  7 Cu    0.00007    0.02096    0.00329
  8 Cu   -0.00938   -0.00442   -0.00387
  9 Cu   -0.00636   -0.00454   -0.00717
 10 Cu   -0.00295   -0.00317   -0.00367
 11 Cu   -0.00019   -0.00251    0.00648
 12 Cu   -0.01455   -0.01272    0.00706
 13 Cu    0.03729   -0.05770   -0.10978
 14 Cu   -0.01377    0.03391   -0.14600
 15 Cu    0.00904    0.00050   -0.01419
 16 Cu   -0.00108    0.00238    0.04659
 17 Cu    0.00273    0.00339    0.03844
 18 Cu    0.00009    0.00185    0.04471
 19 Cu    0.00235   -0.00076    0.04212
 20 Cu   -0.00609   -0.00036   -0.01675
 21 Cu   -0.00697    0.01900   -0.00246
 22 Cu   -0.01026    0.01723   -0.02072
 23 Cu   -0.00070    0.01856   -0.02715
 24 Cu   -0.00012   -0.00078    0.00402
 25 Cu    0.00279    0.00146   -0.00409
 26 Cu   -0.00173    0.00075    0.00366
 27 Cu    0.00093   -0.00800    0.00791
 28 Cu    0.00524   -0.01121    0.01172
 29 Cu   -0.00466   -0.01134    0.00931
 30 Cu    0.00543    0.00227    0.04603
 31 Cu   -0.00409   -0.00404    0.03777
 32 Cu   -0.01620    0.03003    0.03104
 33 Cu   -0.00546    0.01408   -0.03394
 34 Cu    0.01488   -0.00917   -0.01904
 35 Cu    0.00563   -0.00001   -0.00320
 36 Cu    0.01349   -0.00682    0.02191
 37 Cu   -0.00453    0.00198    0.01799
 38 Cu    0.00287    0.00738    0.04058
 39 Cu   -0.00361    0.00017    0.04490
 40 Cu   -0.00832    0.01597   -0.03055
 41 Cu    0.00342   -0.00989   -0.00762
 42 Cu    0.01030    0.01619   -0.02302
 43 Cu   -0.00273    0.00002   -0.00008
 44 Cu    0.00105   -0.00154    0.00554
 45 Cu   -0.00087    0.00497    0.01730
 46 Cu    0.00074   -0.00007    0.01546
 47 Cu   -0.00109   -0.00106    0.00928
 48 H    -0.00937    0.00061   -0.00033
 49 H     0.02477    0.00113   -0.02032
 50 H    -0.00649    0.03767   -0.03587
 51 H    -0.04349   -0.04643   -0.23732
 52 H    -0.14585    0.26852    1.34210
 53 H     0.03377   -0.01073   -0.02011
 54 H     0.02940   -0.01156   -0.03101
 55 H    -0.03322    0.04032   -0.03367
 56 H     0.10132   -0.22290   -0.13744
 57 H     0.00392   -0.01023   -0.01083
 58 H     0.01706   -0.01872   -0.00400
 59 H     0.00597   -0.00215   -0.00163
 60 H     0.00663   -0.00739   -0.00506
 61 H     0.01610    0.02608   -0.01654
 62 H     0.00779    0.00752   -0.01236
 63 H     0.03473    0.05677   -0.06157
 64 H     0.00006   -0.00140   -0.01093
 65 O    -0.02424   -0.00336    0.01294
 66 O    -0.03366   -0.36221   -0.55910
 67 O     0.00782    0.00122    0.00676
 68 O    -0.05257    0.09813   -0.12259
 69 O     0.00206   -0.03532    0.01924
 70 O     0.01632    0.01482    0.01484
 71 O     0.11007   -0.05048   -0.04389
 72 O    -0.04452    0.00250    0.03817

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   |                  |  
 |    |    CuH   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     1.164830    1.502229   14.199779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446639    3.720526   14.195111    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733287    1.502430   14.209192    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016013    3.717600   14.202313    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300751    4.476090   16.305210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985713    2.285019   16.407089    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729442    4.454078   16.334835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435612    2.251320   16.320674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729719    5.935057   14.211065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015500    8.173633   14.193611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298643    5.943849   14.202610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580687    8.177279   14.193304    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584083    6.707648   16.292121    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287640    8.943078   16.300296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011945    6.708385   16.287061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282379    1.504296   14.217177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579759    3.719339   14.192315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147495    4.477616   16.271305    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576369    2.248476   16.289668    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160995    5.948854   14.190655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444707    8.174047   14.188300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724883    8.926605   16.280025    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438703    6.698621   16.287061    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154030    8.928391   16.279173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295110    1.223250   20.081826    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210721    2.099801   19.045491    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880762    2.076485   20.833851    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038907    4.045041   19.513674    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103192    3.588609   18.026444    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821155    3.526177   20.035935    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035961    4.695647   19.016726    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527133    1.251331   20.740330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386607    3.156197   19.959708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440152    5.752467   20.813835    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696763    6.438979   20.951615    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822464    8.649430   20.066569    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001931    8.730411   19.024675    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615470    7.811318   20.431646    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969342    8.439340   18.998404    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677884    5.509261   20.223021    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532850    7.053552   20.535199    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506567    2.113932   19.993887    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025367    3.903269   19.253062    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091806    8.636143   19.963678    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893764    2.154407   21.001991    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018140    6.600551   21.060738    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838115    8.674575   20.001251    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344493    4.390545   19.911267    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996643    6.218844   20.833085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:41:05  -6.87   +inf  -266.197017    2             
iter:   2  17:42:10  -6.75  -4.39  -266.197052    2             
iter:   3  17:43:15  -7.71  -4.41  -266.196989    1             

Converged after 3 iterations.

Dipole moment: (36.068783, 24.639632, -0.396683) |e|*Ang

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

Kinetic:       -621.192133
Potential:     +465.788657
External:        +0.000000
XC:            -121.454691
Entropy (-ST):   -0.550426
Local:          +10.936392
--------------------------
Free energy:   -266.472202
Extrapolated:  -266.196989

Fermi level: -2.64055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.90610    0.23359
  0   295     -2.83864    0.21970
  0   296     -2.81073    0.21144
  0   297     -2.67535    0.14653

  1   294     -2.96741    0.24083
  1   295     -2.91932    0.23550
  1   296     -2.87896    0.22890
  1   297     -2.75412    0.18922


No gap

Forces in eV/Ang:
  0 Cu   -0.00189    0.00381    0.04188
  1 Cu    0.00238   -0.00187    0.04678
  2 Cu   -0.00178   -0.00251    0.04163
  3 Cu    0.00347   -0.00106    0.04729
  4 Cu    0.00091    0.00231   -0.00009
  5 Cu    0.00513    0.02365   -0.01629
  6 Cu   -0.00541   -0.00384   -0.01113
  7 Cu   -0.00032    0.02086    0.00354
  8 Cu   -0.00894   -0.00451   -0.00348
  9 Cu   -0.00617   -0.00446   -0.00751
 10 Cu   -0.00286   -0.00320   -0.00356
 11 Cu   -0.00029   -0.00242    0.00597
 12 Cu   -0.01420   -0.01255    0.00735
 13 Cu    0.03724   -0.05836   -0.10970
 14 Cu   -0.01386    0.03379   -0.14616
 15 Cu    0.00927    0.00011   -0.01366
 16 Cu   -0.00114    0.00282    0.04724
 17 Cu    0.00311    0.00354    0.03853
 18 Cu   -0.00019    0.00191    0.04481
 19 Cu    0.00220   -0.00052    0.04234
 20 Cu   -0.00601   -0.00077   -0.01638
 21 Cu   -0.00680    0.01898   -0.00197
 22 Cu   -0.01031    0.01760   -0.02034
 23 Cu   -0.00064    0.01854   -0.02756
 24 Cu    0.00000   -0.00077    0.00418
 25 Cu    0.00318    0.00155   -0.00438
 26 Cu   -0.00186    0.00007    0.00401
 27 Cu    0.00077   -0.00747    0.00844
 28 Cu    0.00527   -0.01153    0.01241
 29 Cu   -0.00414   -0.01073    0.00959
 30 Cu    0.00538    0.00194    0.04604
 31 Cu   -0.00383   -0.00427    0.03763
 32 Cu   -0.01644    0.02956    0.03120
 33 Cu   -0.00513    0.01468   -0.03359
 34 Cu    0.01437   -0.00935   -0.01887
 35 Cu    0.00555    0.00069   -0.00337
 36 Cu    0.01315   -0.00676    0.02246
 37 Cu   -0.00457    0.00181    0.01895
 38 Cu    0.00323    0.00787    0.04070
 39 Cu   -0.00382    0.00040    0.04449
 40 Cu   -0.00851    0.01550   -0.03036
 41 Cu    0.00353   -0.00995   -0.00745
 42 Cu    0.01019    0.01623   -0.02264
 43 Cu   -0.00315    0.00013   -0.00033
 44 Cu    0.00109   -0.00157    0.00584
 45 Cu   -0.00080    0.00502    0.01802
 46 Cu    0.00040    0.00062    0.01590
 47 Cu   -0.00115   -0.00133    0.00997
 48 H    -0.00900   -0.00001   -0.00017
 49 H     0.02505    0.00087   -0.01968
 50 H    -0.00851    0.03731   -0.03505
 51 H    -0.04023   -0.04727   -0.23807
 52 H    -0.14546    0.26798    1.34164
 53 H     0.03334   -0.01230   -0.02000
 54 H     0.03049   -0.01292   -0.02852
 55 H    -0.03421    0.03718   -0.03390
 56 H     0.10187   -0.22398   -0.13700
 57 H     0.00547   -0.01335   -0.01165
 58 H     0.01867   -0.01887   -0.00373
 59 H     0.00784   -0.00242   -0.00173
 60 H     0.00684   -0.00756   -0.00616
 61 H     0.01620    0.02535   -0.01619
 62 H     0.00815    0.00759   -0.01003
 63 H     0.03851    0.06515   -0.05414
 64 H    -0.00272    0.00407   -0.01235
 65 O    -0.02475   -0.00376    0.01306
 66 O    -0.03703   -0.36188   -0.55668
 67 O     0.00862   -0.00001    0.00518
 68 O    -0.04970    0.09726   -0.11762
 69 O     0.00024   -0.03397    0.01965
 70 O     0.01428    0.01351    0.01565
 71 O     0.11242   -0.05120   -0.04655
 72 O    -0.04617   -0.00517    0.03511

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   229.469   229.468   0.7% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   1426.197  1426.197   4.6% |-|
Hamiltonian:                               143.125     0.528   0.0% |
 Atomic:                                    22.131     0.656   0.0% |
  XC Correction:                            21.474    21.474   0.1% |
 Calculate atomic Hamiltonians:             85.180    85.180   0.3% |
 Communicate:                                0.132     0.132   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.333     0.333   0.0% |
 XC 3D grid:                                34.819    34.819   0.1% |
LCAO initialization:                        82.459     0.165   0.0% |
 LCAO eigensolver:                           7.278     0.002   0.0% |
  Calculate projections:                     0.095     0.095   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.364     0.364   0.0% |
  Potential matrix:                          6.667     6.667   0.0% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              71.446    71.446   0.2% |
 Set positions (LCAO WFS):                   3.570     0.764   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.246     2.246   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.181     0.181   0.0% |
PWDescriptor:                                0.102     0.102   0.0% |
Redistribute:                                0.747     0.747   0.0% |
SCF-cycle:                               24643.022   160.764   0.5% |
 Davidson:                               21858.223  6732.656  21.8% |--------|
  Apply H:                                1742.286  1700.660   5.5% |-|
   HMM T:                                   41.626    41.626   0.1% |
  Subspace diag:                          3414.259     0.188   0.0% |
   calc_h_matrix:                         2315.215   571.491   1.8% ||
    Apply H:                              1743.724  1702.148   5.5% |-|
     HMM T:                                 41.576    41.576   0.1% |
   diagonalize:                             42.703    42.703   0.1% |
   rotate_psi:                            1056.153  1056.153   3.4% ||
  calc. matrices:                         7288.233  3833.061  12.4% |----|
   Apply H:                               3455.172  3372.317  10.9% |---|
    HMM T:                                  82.854    82.854   0.3% |
  diagonalize:                             574.101   574.101   1.9% ||
  rotate_psi:                             2106.688  2106.688   6.8% |--|
 Density:                                 1406.753     0.012   0.0% |
  Atomic density matrices:                   6.324     6.324   0.0% |
  Mix:                                     542.354   542.354   1.8% ||
  Multipole moments:                         0.438     0.438   0.0% |
  Pseudo density:                          857.626   857.611   2.8% ||
   Symmetrize density:                       0.015     0.015   0.0% |
 Hamiltonian:                              866.509     3.190   0.0% |
  Atomic:                                  131.794     1.963   0.0% |
   XC Correction:                          129.831   129.831   0.4% |
  Calculate atomic Hamiltonians:           515.893   515.893   1.7% ||
  Communicate:                               0.009     0.009   0.0% |
  Poisson:                                   2.069     2.069   0.0% |
  XC 3D grid:                              213.554   213.554   0.7% |
 Orthonormalize:                           350.773     0.033   0.0% |
  calc_s_matrix:                            42.053    42.053   0.1% |
  inverse-cholesky:                          2.074     2.074   0.0% |
  projections:                             231.370   231.370   0.7% |
  rotate_psi_s:                             75.243    75.243   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                    4394.100  4394.100  14.2% |-----|
-------------------------------------------------------------------
Total:                                             30919.222 100.0%

Date: Sat Aug 28 17:46:58 2021
