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

User:   hhkri@x137.nifl.fysik.dtu.dk
Date:   Sat Aug 28 09:11:39 2021
Arch:   x86_64
Pid:    23746
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: 264.37 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   |  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    H H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H  Cu|  
 |    |     H            |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|         Cu       |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
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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     1.166907    1.495108   14.200634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445674    3.713911   14.191682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728048    1.487823   14.191118    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013364    3.712055   14.201233    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307021    4.466606   16.286314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.976135    2.253668   16.382963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716878    4.461011   16.372647    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.421749    2.234136   16.324303    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730262    5.920111   14.223506    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015608    8.164153   14.189521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298353    5.936422   14.199666    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579544    8.166376   14.187139    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581643    6.697927   16.286796    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284804    8.923465   16.289909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013406    6.690929   16.285816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274030    1.496371   14.215908    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581198    3.709071   14.187655    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134150    4.468348   16.262601    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564473    2.232461   16.276008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161462    5.941007   14.190044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442773    8.165836   14.182806    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719830    8.897368   16.262834    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433369    6.687917   16.281932    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149516    8.913142   16.267099    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299878    1.230550   20.065045    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121692    2.087613   19.083597    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855143    2.094928   20.878542    ( 0.0000,  0.0000,  0.0000)
  51 H      2.963840    4.217771   19.724387    ( 0.0000,  0.0000,  0.0000)
  52 H      3.826308    3.117501   17.386423    ( 0.0000,  0.0000,  0.0000)
  53 H      0.707955    3.566839   20.076871    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909062    4.730579   19.053390    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506825    1.286723   20.752370    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277071    3.373563   20.058183    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434654    5.860696   20.831398    ( 0.0000,  0.0000,  0.0000)
  58 H      6.703681    6.575387   20.959004    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806785    8.678469   20.054083    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001301    8.750781   19.025859    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601245    7.830954   20.444464    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970924    8.460024   18.987013    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673809    5.564399   20.321686    ( 0.0000,  0.0000,  0.0000)
  64 H      4.568913    7.139280   20.562365    ( 0.0000,  0.0000,  0.0000)
  65 O      7.493355    2.114257   19.997922    ( 0.0000,  0.0000,  0.0000)
  66 O      3.935045    4.152088   19.481703    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096334    8.669918   19.945539    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875320    2.170955   21.039572    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000781    6.728539   21.068131    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824155    8.691624   19.995986    ( 0.0000,  0.0000,  0.0000)
  71 O      1.187514    4.455044   19.961002    ( 0.0000,  0.0000,  0.0000)
  72 O      5.082002    6.327303   20.828199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:12  +0.57   +inf  -315.985719    3             
iter:   2  09:15:17  -1.45  -1.13  -303.359217    36            
iter:   3  09:16:21  -0.67  -1.17  -374.481408    34            
iter:   4  09:17:26  -0.35  -1.05  -320.070332    39            
iter:   5  09:18:30  -1.58  -1.39  -282.932817    4             
iter:   6  09:19:34  -2.30  -1.57  -276.929311    4             
iter:   7  09:20:39  -1.71  -1.62  -271.778905    3             
iter:   8  09:21:43  -2.93  -1.66  -269.431489    4             
iter:   9  09:22:48  -1.45  -1.75  -268.353162    35            
iter:  10  09:23:52  -2.93  -1.81  -268.273646    3             
iter:  11  09:24:57  -2.83  -1.80  -268.239713    4             
iter:  12  09:26:01  -2.41  -1.80  -267.489934    4             
iter:  13  09:27:06  -2.94  -2.02  -267.151996    3             
iter:  14  09:28:11  -1.74  -2.03  -269.491959    3             
iter:  15  09:29:15  -2.76  -1.85  -268.496731    4             
iter:  16  09:30:20  -3.85  -1.91  -268.313221    3             
iter:  17  09:31:24  -3.96  -1.92  -267.940291    3             
iter:  18  09:32:29  -2.55  -1.96  -266.919991    4             
iter:  19  09:33:33  -3.47  -2.22  -266.701834    3             
iter:  20  09:34:38  -3.31  -2.35  -266.424470    3             
iter:  21  09:35:43  -3.52  -2.62  -266.445025    3             
iter:  22  09:36:47  -3.82  -2.59  -266.368443    3             
iter:  23  09:37:52  -3.74  -2.68  -266.330235    3             
iter:  24  09:38:56  -3.91  -2.82  -266.319013    3             
iter:  25  09:40:01  -5.12  -2.88  -266.313736    2             
iter:  26  09:41:05  -3.75  -2.93  -266.346405    3             
iter:  27  09:42:10  -4.18  -2.77  -266.313064    3             
iter:  28  09:43:15  -5.26  -3.24  -266.311415    3             
iter:  29  09:44:19  -5.22  -3.36  -266.310390    3             
iter:  30  09:45:24  -5.41  -3.51  -266.310742    2             
iter:  31  09:46:29  -5.83  -3.56  -266.310679    3             
iter:  32  09:47:33  -6.32  -3.65  -266.310250    2             
iter:  33  09:48:38  -5.55  -3.74  -266.309563    3             
iter:  34  09:49:42  -6.82  -4.19  -266.309561    2             
iter:  35  09:50:47  -7.34  -4.24  -266.309594    2             
iter:  36  09:51:51  -7.35  -4.30  -266.309590    2             
iter:  37  09:52:56  -7.30  -4.34  -266.309568    2             
iter:  38  09:54:00  -7.95  -4.66  -266.309578    2             

Converged after 38 iterations.

Dipole moment: (34.488683, 27.596599, -1.020544) |e|*Ang

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

Kinetic:       -610.366412
Potential:     +457.795812
External:        +0.000000
XC:            -124.394846
Entropy (-ST):   -0.542081
Local:          +10.926908
--------------------------
Free energy:   -266.580619
Extrapolated:  -266.309578

Fermi level: -3.16063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.43808    0.23532
  0   295     -3.33235    0.21194
  0   296     -3.28752    0.19514
  0   297     -3.18523    0.14030

  1   294     -3.55976    0.24546
  1   295     -3.44145    0.23578
  1   296     -3.38968    0.22702
  1   297     -3.27743    0.19069



Forces in eV/Ang:
  0 Cu   -0.00024    0.00507    0.04822
  1 Cu    0.00480   -0.00531    0.05075
  2 Cu   -0.00053   -0.00379    0.03887
  3 Cu   -0.00103   -0.00422    0.05277
  4 Cu    0.00332    0.00809   -0.01751
  5 Cu   -0.01591    0.00898   -0.06907
  6 Cu   -0.00407   -0.00823   -0.02539
  7 Cu    0.01413    0.00486   -0.04534
  8 Cu    0.01370    0.00822    0.01379
  9 Cu   -0.00540   -0.00267    0.00427
 10 Cu   -0.00634   -0.00145   -0.00272
 11 Cu   -0.00017    0.00495   -0.00784
 12 Cu    0.01830    0.01318   -0.01168
 13 Cu    0.03656   -0.03283   -0.03395
 14 Cu    0.00241    0.07028   -0.00884
 15 Cu    0.18022    0.10319    0.15425
 16 Cu   -0.00073    0.00742    0.04534
 17 Cu    0.00262    0.00300    0.04879
 18 Cu   -0.00036    0.00591    0.04879
 19 Cu    0.01023   -0.00188    0.04023
 20 Cu   -0.00947   -0.00981   -0.02699
 21 Cu   -0.01691    0.02166   -0.01742
 22 Cu   -0.01016    0.01945   -0.00839
 23 Cu   -0.00136   -0.00378    0.01051
 24 Cu   -0.00314    0.00425   -0.00386
 25 Cu   -0.00602    0.00154    0.00255
 26 Cu   -0.00154   -0.00029   -0.00225
 27 Cu   -0.00504    0.00661   -0.00051
 28 Cu   -0.00039   -0.00003   -0.00535
 29 Cu   -0.00189    0.00499   -0.00167
 30 Cu    0.00253   -0.00128    0.04144
 31 Cu   -0.00211   -0.00343    0.03031
 32 Cu   -0.01866    0.03062    0.06210
 33 Cu   -0.00994    0.00497   -0.04825
 34 Cu   -0.00421    0.00269    0.00462
 35 Cu   -0.00687    0.00163   -0.00027
 36 Cu   -0.00900    0.00416   -0.00469
 37 Cu    0.02008    0.00334   -0.00467
 38 Cu    0.00297    0.01087    0.04325
 39 Cu   -0.01109   -0.00144    0.04107
 40 Cu   -0.00723    0.00296   -0.04030
 41 Cu    0.00229   -0.04114    0.01605
 42 Cu    0.02128    0.02442   -0.03371
 43 Cu   -0.00458    0.00131   -0.00129
 44 Cu   -0.00422    0.00128   -0.00246
 45 Cu   -0.00673   -0.00343   -0.00522
 46 Cu   -0.00575   -0.00147   -0.00398
 47 Cu    0.00527    0.00921    0.00142
 48 H     0.00901   -0.01139    0.00764
 49 H    -0.02362    0.00364   -0.03715
 50 H     0.00707   -0.00606    0.00674
 51 H     0.05246    0.00817    0.01624
 52 H    -0.10542   -0.34621   -0.31846
 53 H    -0.00108   -0.01118   -0.00091
 54 H    -0.00015    0.00014   -0.00707
 55 H     0.00826   -0.00608    0.00667
 56 H     0.00681    0.04946   -0.01129
 57 H     0.01070   -0.01590   -0.00180
 58 H    -0.00765   -0.00331   -0.00275
 59 H    -0.00815   -0.00412    0.00402
 60 H    -0.00429    0.00043    0.02540
 61 H     0.00616    0.00188   -0.01345
 62 H    -0.00404   -0.01005    0.01077
 63 H    -0.05561   -0.11521   -0.04796
 64 H    -0.02499    0.00569   -0.00667
 65 O     0.01897    0.01054    0.03904
 66 O    -0.03815    0.16366    0.13952
 67 O    -0.02451   -0.03613    0.02850
 68 O     0.01803   -0.04224    0.03939
 69 O    -0.01651    0.09874   -0.01067
 70 O     0.01575    0.00936   -0.02487
 71 O    -0.04270    0.01062    0.03428
 72 O     0.13744    0.09815    0.06278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167094    1.495270   14.200809    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445637    3.713937   14.191759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728021    1.487909   14.191186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013392    3.712165   14.201133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307255    4.466864   16.286242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.976580    2.253587   16.382817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716997    4.461813   16.372422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.423757    2.235370   16.326001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730257    5.920160   14.223580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015589    8.164282   14.189493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298299    5.936508   14.199708    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579558    8.166459   14.187145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581627    6.698118   16.286807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284843    8.923626   16.289887    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013417    6.691144   16.285786    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274030    1.496479   14.215994    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581129    3.709159   14.187671    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134128    4.468500   16.262573    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564818    2.232621   16.276008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161424    5.941085   14.190032    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442749    8.165922   14.182798    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719813    8.897510   16.262840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433350    6.688016   16.281889    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149644    8.913384   16.267171    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299955    1.230471   20.065201    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121873    2.087792   19.083046    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855336    2.094747   20.878436    ( 0.0000,  0.0000,  0.0000)
  51 H      2.964776    4.217112   19.723781    ( 0.0000,  0.0000,  0.0000)
  52 H      3.826695    3.115333   17.384230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.708444    3.566646   20.076774    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909617    4.730554   19.053305    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507055    1.286432   20.752461    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277520    3.373360   20.057672    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434735    5.860198   20.831395    ( 0.0000,  0.0000,  0.0000)
  58 H      6.703478    6.574867   20.958923    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806746    8.678348   20.054172    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001236    8.750767   19.026102    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601308    7.830949   20.444277    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970853    8.459909   18.987180    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673145    5.562918   20.320811    ( 0.0000,  0.0000,  0.0000)
  64 H      4.568392    7.138957   20.562133    ( 0.0000,  0.0000,  0.0000)
  65 O      7.493637    2.114428   19.998275    ( 0.0000,  0.0000,  0.0000)
  66 O      3.935117    4.152925   19.482437    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096055    8.669470   19.945904    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875637    2.170322   21.039954    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000449    6.729126   21.067956    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824335    8.691625   19.995737    ( 0.0000,  0.0000,  0.0000)
  71 O      1.187751    4.454976   19.961260    ( 0.0000,  0.0000,  0.0000)
  72 O      5.082952    6.327856   20.828795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.20   +inf  -266.313039    3             
iter:   2  09:56:47  -6.45  -4.05  -266.312840    2             
iter:   3  09:57:52  -6.64  -4.03  -266.312778    2             
iter:   4  09:58:56  -5.83  -4.15  -266.312634    3             
iter:   5  10:00:00  -6.69  -4.27  -266.312590    2             
iter:   6  10:01:05  -6.59  -4.43  -266.312588    3             
iter:   7  10:02:09  -7.25  -4.62  -266.312587    2             
iter:   8  10:03:14  -8.09  -4.68  -266.312581    2             

Converged after 8 iterations.

Dipole moment: (34.506032, 27.571431, -1.022077) |e|*Ang

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

Kinetic:       -610.565929
Potential:     +457.927284
External:        +0.000000
XC:            -124.339132
Entropy (-ST):   -0.541990
Local:          +10.936191
--------------------------
Free energy:   -266.583576
Extrapolated:  -266.312581

Fermi level: -3.16452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.44205    0.23533
  0   295     -3.33632    0.21197
  0   296     -3.29124    0.19506
  0   297     -3.18910    0.14029

  1   294     -3.56374    0.24547
  1   295     -3.44533    0.23578
  1   296     -3.39368    0.22704
  1   297     -3.28135    0.19071



Forces in eV/Ang:
  0 Cu   -0.00028    0.00501    0.04513
  1 Cu    0.00497   -0.00558    0.04781
  2 Cu   -0.00052   -0.00401    0.03563
  3 Cu   -0.00120   -0.00448    0.04960
  4 Cu    0.00350    0.00840   -0.01697
  5 Cu   -0.01588    0.00885   -0.06898
  6 Cu   -0.00418   -0.00821   -0.02535
  7 Cu    0.01446    0.00486   -0.04488
  8 Cu    0.01516    0.00878    0.01775
  9 Cu   -0.00462   -0.00282    0.00630
 10 Cu   -0.00603   -0.00155   -0.00106
 11 Cu   -0.00105    0.00440   -0.00563
 12 Cu    0.01606    0.01152   -0.01264
 13 Cu    0.04118   -0.03360   -0.03823
 14 Cu    0.00466    0.06573   -0.00430
 15 Cu    0.16786    0.09509    0.14468
 16 Cu   -0.00049    0.00743    0.04230
 17 Cu    0.00273    0.00326    0.04608
 18 Cu   -0.00039    0.00585    0.04578
 19 Cu    0.01038   -0.00157    0.03730
 20 Cu   -0.00945   -0.00975   -0.02636
 21 Cu   -0.01687    0.02219   -0.01698
 22 Cu   -0.01034    0.01999   -0.00810
 23 Cu   -0.00137   -0.00373    0.01124
 24 Cu   -0.00346    0.00448   -0.00148
 25 Cu   -0.00654    0.00174    0.00326
 26 Cu   -0.00169   -0.00065   -0.00114
 27 Cu   -0.00456    0.00680   -0.00191
 28 Cu   -0.00080    0.00046   -0.00714
 29 Cu   -0.00276    0.00503   -0.00250
 30 Cu    0.00255   -0.00131    0.03858
 31 Cu   -0.00211   -0.00349    0.02707
 32 Cu   -0.01889    0.03060    0.06179
 33 Cu   -0.01013    0.00519   -0.04790
 34 Cu   -0.00463    0.00236    0.00564
 35 Cu   -0.00653    0.00111    0.00132
 36 Cu   -0.00732    0.00324   -0.00639
 37 Cu    0.02129    0.00239   -0.00534
 38 Cu    0.00276    0.01086    0.04024
 39 Cu   -0.01135   -0.00119    0.03821
 40 Cu   -0.00742    0.00274   -0.04015
 41 Cu    0.00245   -0.04134    0.01651
 42 Cu    0.02130    0.02481   -0.03308
 43 Cu   -0.00380    0.00091   -0.00011
 44 Cu   -0.00334    0.00142   -0.00011
 45 Cu   -0.00631   -0.00367   -0.00821
 46 Cu   -0.00491   -0.00041   -0.00595
 47 Cu    0.00701    0.01154    0.00030
 48 H     0.00745   -0.00998    0.00945
 49 H    -0.00904    0.00519   -0.00249
 50 H     0.01172   -0.00808    0.00672
 51 H     0.00673    0.01347    0.03100
 52 H    -0.10848   -0.34192   -0.31602
 53 H    -0.00298   -0.01295    0.00113
 54 H     0.00293   -0.00202    0.00323
 55 H     0.00727   -0.01485    0.00557
 56 H     0.00605    0.05545   -0.01024
 57 H    -0.00623    0.02043    0.00867
 58 H    -0.01163    0.00090   -0.00271
 59 H    -0.00027   -0.00495    0.00452
 60 H     0.00034    0.00122    0.00367
 61 H    -0.00208   -0.00826   -0.00605
 62 H    -0.00401   -0.01007    0.01597
 63 H    -0.01249   -0.04111    0.00692
 64 H    -0.01611    0.00107   -0.00099
 65 O     0.00698    0.00541   -0.00171
 66 O     0.00988    0.15468    0.13554
 67 O    -0.01362   -0.02239    0.00883
 68 O     0.01757   -0.03264    0.03285
 69 O     0.00835    0.05268   -0.02119
 70 O    -0.00083    0.00687   -0.00821
 71 O    -0.04665    0.01670    0.01911
 72 O     0.08210    0.02760   -0.00237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167486    1.495605   14.201206    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445570    3.713988   14.191936    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727970    1.488081   14.191345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013440    3.712382   14.200957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307702    4.467368   16.286086    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.977529    2.253421   16.382481    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717262    4.463376   16.372015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427663    2.237766   16.329315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730248    5.920261   14.223736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015549    8.164547   14.189465    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298186    5.936684   14.199801    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579583    8.166624   14.187170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581603    6.698507   16.286814    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284917    8.923961   16.289825    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013429    6.691580   16.285716    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274025    1.496695   14.216181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580995    3.709331   14.187721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134106    4.468797   16.262498    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565531    2.232936   16.275999    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161357    5.941238   14.190021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442711    8.166097   14.182809    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719784    8.897796   16.262821    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433322    6.688229   16.281780    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149922    8.913898   16.267304    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300092    1.230326   20.065538    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122410    2.088172   19.082323    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855780    2.094357   20.878219    ( 0.0000,  0.0000,  0.0000)
  51 H      2.966159    4.215829   19.722710    ( 0.0000,  0.0000,  0.0000)
  52 H      3.827475    3.111052   17.379871    ( 0.0000,  0.0000,  0.0000)
  53 H      0.709421    3.566235   20.076598    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910783    4.730478   19.053251    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507511    1.285741   20.752633    ( 0.0000,  0.0000,  0.0000)
  56 H      4.278427    3.373003   20.056646    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434709    5.859594   20.831507    ( 0.0000,  0.0000,  0.0000)
  58 H      6.703022    6.573856   20.958759    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806754    8.678095   20.054359    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001155    8.750748   19.026351    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601340    7.830823   20.443982    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970708    8.459677   18.987576    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672291    5.560760   20.319658    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567435    7.138249   20.561725    ( 0.0000,  0.0000,  0.0000)
  65 O      7.494074    2.114717   19.998528    ( 0.0000,  0.0000,  0.0000)
  66 O      3.935811    4.154488   19.483854    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095615    8.668717   19.946419    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876273    2.169152   21.040649    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000057    6.729780   21.067484    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824516    8.691599   19.995421    ( 0.0000,  0.0000,  0.0000)
  71 O      1.188201    4.454902   19.961606    ( 0.0000,  0.0000,  0.0000)
  72 O      5.084233    6.328161   20.829264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:04  -4.81   +inf  -266.317802    3             
iter:   2  10:07:08  -6.23  -3.86  -266.317606    2             
iter:   3  10:08:13  -5.99  -3.97  -266.317621    3             
iter:   4  10:09:17  -5.69  -3.88  -266.317424    3             
iter:   5  10:10:22  -6.39  -4.15  -266.317280    3             
iter:   6  10:11:26  -6.53  -4.40  -266.317253    3             
iter:   7  10:12:31  -7.13  -4.46  -266.317228    2             
iter:   8  10:13:35  -7.29  -4.61  -266.317221    2             
iter:   9  10:14:40  -7.29  -4.78  -266.317238    2             
iter:  10  10:15:44  -8.27  -4.95  -266.317243    2             

Converged after 10 iterations.

Dipole moment: (34.523680, 27.521780, -1.027564) |e|*Ang

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

Kinetic:       -610.647408
Potential:     +457.979073
External:        +0.000000
XC:            -124.316599
Entropy (-ST):   -0.541896
Local:          +10.938639
--------------------------
Free energy:   -266.588191
Extrapolated:  -266.317243

Fermi level: -3.16825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.44567    0.23532
  0   295     -3.34012    0.21199
  0   296     -3.29484    0.19501
  0   297     -3.19275    0.14024

  1   294     -3.56764    0.24548
  1   295     -3.44890    0.23576
  1   296     -3.39758    0.22708
  1   297     -3.28515    0.19074



Forces in eV/Ang:
  0 Cu   -0.00034    0.00499    0.04730
  1 Cu    0.00494   -0.00530    0.04991
  2 Cu   -0.00045   -0.00396    0.03796
  3 Cu   -0.00129   -0.00413    0.05192
  4 Cu    0.00300    0.00864   -0.01625
  5 Cu   -0.01646    0.00926   -0.06812
  6 Cu   -0.00368   -0.00824   -0.02504
  7 Cu    0.01473    0.00526   -0.04437
  8 Cu    0.01694    0.01014    0.02258
  9 Cu   -0.00534   -0.00326    0.00660
 10 Cu   -0.00734   -0.00144   -0.00237
 11 Cu   -0.00110    0.00453   -0.00523
 12 Cu    0.01531    0.01068   -0.01327
 13 Cu    0.05451   -0.03700   -0.04577
 14 Cu    0.00766    0.06372   -0.00072
 15 Cu    0.14606    0.08305    0.13224
 16 Cu   -0.00042    0.00737    0.04438
 17 Cu    0.00279    0.00300    0.04833
 18 Cu   -0.00042    0.00583    0.04796
 19 Cu    0.01038   -0.00184    0.03936
 20 Cu   -0.00928   -0.00978   -0.02561
 21 Cu   -0.01691    0.02240   -0.01694
 22 Cu   -0.01036    0.01996   -0.00739
 23 Cu   -0.00178   -0.00297    0.00877
 24 Cu   -0.00297    0.00398   -0.00156
 25 Cu   -0.00527    0.00231    0.00255
 26 Cu   -0.00083    0.00011   -0.00036
 27 Cu   -0.00342    0.00793   -0.00314
 28 Cu    0.00159   -0.00074   -0.00755
 29 Cu   -0.00136    0.00593   -0.00258
 30 Cu    0.00252   -0.00133    0.04078
 31 Cu   -0.00199   -0.00312    0.02937
 32 Cu   -0.01836    0.03141    0.06376
 33 Cu   -0.01025    0.00514   -0.04656
 34 Cu   -0.00232    0.00227    0.00428
 35 Cu   -0.00489    0.00065    0.00072
 36 Cu   -0.00610    0.00316   -0.00659
 37 Cu    0.02708    0.00233   -0.00633
 38 Cu    0.00277    0.01080    0.04241
 39 Cu   -0.01142   -0.00144    0.04025
 40 Cu   -0.00741    0.00277   -0.03954
 41 Cu    0.00225   -0.04167    0.01724
 42 Cu    0.02117    0.02461   -0.03223
 43 Cu   -0.00436    0.00089   -0.00009
 44 Cu   -0.00416    0.00174    0.00038
 45 Cu   -0.00696   -0.00447   -0.00818
 46 Cu   -0.00652    0.00148   -0.00580
 47 Cu    0.00897    0.01537   -0.00067
 48 H     0.00339   -0.00479    0.00869
 49 H     0.00533    0.00537    0.03239
 50 H     0.01537   -0.01115    0.00652
 51 H    -0.04633    0.02155    0.04889
 52 H    -0.11742   -0.33193   -0.30531
 53 H    -0.00562   -0.01212    0.00159
 54 H     0.00337   -0.00405    0.01117
 55 H     0.00697   -0.02265    0.00375
 56 H     0.00436    0.06317   -0.00778
 57 H    -0.02107    0.06100    0.01955
 58 H    -0.01034    0.01119   -0.00322
 59 H     0.00752   -0.00441    0.00319
 60 H     0.00436    0.00254   -0.02158
 61 H    -0.01476   -0.02444    0.00464
 62 H    -0.00419   -0.01024    0.01591
 63 H     0.04151    0.04771    0.07388
 64 H     0.00295   -0.01036    0.00904
 65 O    -0.00566   -0.00563   -0.04245
 66 O     0.07431    0.13909    0.12311
 67 O     0.00432    0.00488   -0.00750
 68 O     0.01120   -0.01652    0.02490
 69 O     0.02513   -0.00489   -0.03006
 70 O    -0.01751    0.00424    0.01972
 71 O    -0.04616    0.01860    0.00814
 72 O    -0.00361   -0.06289   -0.09058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168105    1.496129   14.201886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445466    3.714060   14.192219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727880    1.488343   14.191577    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013508    3.712707   14.200710    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308353    4.468108   16.285840    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.979147    2.253129   16.381860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717712    4.465676   16.371470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433196    2.241174   16.334088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730230    5.920423   14.223944    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015493    8.164941   14.189434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298028    5.936957   14.199936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579632    8.166880   14.187224    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581584    6.699109   16.286802    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285056    8.924454   16.289716    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013461    6.692250   16.285605    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274045    1.497017   14.216451    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580816    3.709581   14.187798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134097    4.469240   16.262373    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566681    2.233405   16.275972    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161254    5.941468   14.190012    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442649    8.166366   14.182846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719735    8.898218   16.262776    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433265    6.688581   16.281607    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150374    8.914734   16.267488    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300242    1.230178   20.066046    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123484    2.088756   19.081860    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856520    2.093719   20.877887    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967340    4.214016   19.721390    ( 0.0000,  0.0000,  0.0000)
  52 H      3.828548    3.104791   17.373487    ( 0.0000,  0.0000,  0.0000)
  53 H      0.710856    3.565616   20.076348    ( 0.0000,  0.0000,  0.0000)
  54 H      0.912569    4.730325   19.053324    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508189    1.284551   20.752862    ( 0.0000,  0.0000,  0.0000)
  56 H      4.279774    3.372580   20.055133    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434393    5.859380   20.831866    ( 0.0000,  0.0000,  0.0000)
  58 H      6.702329    6.572476   20.958505    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806903    8.677714   20.054627    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001109    8.750738   19.026298    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601188    7.830376   20.443712    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970489    8.459326   18.988200    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671914    5.559023   20.319052    ( 0.0000,  0.0000,  0.0000)
  64 H      4.566275    7.137014   20.561263    ( 0.0000,  0.0000,  0.0000)
  65 O      7.494507    2.114989   19.998176    ( 0.0000,  0.0000,  0.0000)
  66 O      3.937925    4.156579   19.485794    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095234    8.667998   19.946885    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877153    2.167645   21.041557    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000190    6.729784   21.066605    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824496    8.691512   19.995377    ( 0.0000,  0.0000,  0.0000)
  71 O      1.188872    4.454845   19.961906    ( 0.0000,  0.0000,  0.0000)
  72 O      5.084786    6.327092   20.828515    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:31  -4.53   +inf  -266.325564    3             
iter:   2  10:18:36  -5.39  -3.58  -266.324565    3             
iter:   3  10:19:40  -6.00  -3.69  -266.323978    2             
iter:   4  10:20:45  -5.78  -3.91  -266.323795    2             
iter:   5  10:21:49  -6.18  -4.14  -266.323687    3             
iter:   6  10:22:54  -6.65  -4.30  -266.323656    2             
iter:   7  10:23:58  -6.54  -4.45  -266.323684    2             
iter:   8  10:25:03  -7.54  -4.58  -266.323683    2             

Converged after 8 iterations.

Dipole moment: (34.520856, 27.451947, -1.032969) |e|*Ang

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

Kinetic:       -610.556826
Potential:     +457.899168
External:        +0.000000
XC:            -124.335699
Entropy (-ST):   -0.541774
Local:          +10.940561
--------------------------
Free energy:   -266.594570
Extrapolated:  -266.323683

Fermi level: -3.17158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.44893    0.23531
  0   295     -3.34363    0.21205
  0   296     -3.29795    0.19492
  0   297     -3.19605    0.14022

  1   294     -3.57103    0.24548
  1   295     -3.45205    0.23573
  1   296     -3.40116    0.22713
  1   297     -3.28858    0.19079



Forces in eV/Ang:
  0 Cu   -0.00029    0.00482    0.05132
  1 Cu    0.00504   -0.00586    0.05393
  2 Cu   -0.00018   -0.00439    0.04122
  3 Cu   -0.00121   -0.00471    0.05554
  4 Cu    0.00332    0.00864   -0.01424
  5 Cu   -0.01557    0.00924   -0.06708
  6 Cu   -0.00479   -0.00858   -0.02474
  7 Cu    0.01452    0.00556   -0.04309
  8 Cu    0.02058    0.01196    0.02629
  9 Cu   -0.00333   -0.00443    0.00660
 10 Cu   -0.00667   -0.00111   -0.00394
 11 Cu   -0.00249    0.00337   -0.00399
 12 Cu    0.01213    0.00845   -0.00720
 13 Cu    0.07276   -0.04125   -0.05270
 14 Cu    0.01381    0.05955    0.01029
 15 Cu    0.11175    0.06269    0.11379
 16 Cu   -0.00044    0.00757    0.04826
 17 Cu    0.00290    0.00331    0.05219
 18 Cu   -0.00029    0.00617    0.05213
 19 Cu    0.01041   -0.00125    0.04330
 20 Cu   -0.00984   -0.00950   -0.02515
 21 Cu   -0.01744    0.02331   -0.01625
 22 Cu   -0.01090    0.02091   -0.00712
 23 Cu   -0.00087   -0.00253    0.00508
 24 Cu   -0.00360    0.00392   -0.00232
 25 Cu   -0.00595    0.00269    0.00014
 26 Cu   -0.00146    0.00040   -0.00172
 27 Cu   -0.00428    0.00690    0.00151
 28 Cu    0.00039   -0.00095   -0.00233
 29 Cu   -0.00076    0.00490    0.00385
 30 Cu    0.00219   -0.00135    0.04455
 31 Cu   -0.00216   -0.00335    0.03303
 32 Cu   -0.01858    0.03148    0.06445
 33 Cu   -0.00974    0.00505   -0.04508
 34 Cu   -0.00304    0.00239    0.00177
 35 Cu   -0.00434   -0.00029   -0.00035
 36 Cu   -0.00449    0.00185   -0.00077
 37 Cu    0.02990    0.00376   -0.00191
 38 Cu    0.00267    0.01099    0.04624
 39 Cu   -0.01155   -0.00096    0.04425
 40 Cu   -0.00725    0.00257   -0.03998
 41 Cu    0.00264   -0.04181    0.01796
 42 Cu    0.02195    0.02507   -0.03097
 43 Cu   -0.00398    0.00022   -0.00240
 44 Cu   -0.00185    0.00231   -0.00037
 45 Cu   -0.00459   -0.00576   -0.00464
 46 Cu   -0.00485    0.00242    0.00023
 47 Cu    0.01264    0.02039    0.00206
 48 H    -0.00230    0.00211    0.00585
 49 H     0.00478    0.00398    0.02671
 50 H     0.01454   -0.01440    0.00693
 51 H    -0.04734    0.02663    0.05316
 52 H    -0.12741   -0.31845   -0.29237
 53 H    -0.00587   -0.00861    0.00088
 54 H     0.00202   -0.00338    0.00727
 55 H     0.01039   -0.02389    0.00504
 56 H     0.00850    0.06394    0.00044
 57 H    -0.01626    0.05962    0.01930
 58 H     0.00090    0.01943   -0.00338
 59 H     0.00381   -0.00391    0.00264
 60 H     0.00344    0.00244   -0.02067
 61 H    -0.02274   -0.03466    0.01235
 62 H    -0.00558   -0.01215    0.00639
 63 H     0.05195    0.05998    0.08754
 64 H     0.02276   -0.03133    0.01897
 65 O     0.00319   -0.01284   -0.03113
 66 O     0.06834    0.12666    0.11251
 67 O     0.01458    0.02203   -0.00696
 68 O     0.00764   -0.01148    0.01427
 69 O     0.00584   -0.01241   -0.02249
 70 O    -0.01372    0.00119    0.01783
 71 O    -0.03537    0.00988    0.01052
 72 O    -0.02528   -0.04517   -0.09977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169005    1.496872   14.202900    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445352    3.714138   14.192607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727760    1.488701   14.191865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013577    3.713127   14.200407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309166    4.469058   16.285588    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.981693    2.252657   16.380863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718435    4.468665   16.370934    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439902    2.245328   16.340081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730216    5.920655   14.224151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015412    8.165467   14.189391    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297817    5.937336   14.200082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579695    8.167236   14.187289    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581558    6.699914   16.286835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285247    8.925109   16.289635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013522    6.693144   16.285540    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274082    1.497450   14.216772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580598    3.709900   14.187887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134127    4.469813   16.262280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568316    2.234053   16.275986    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161119    5.941766   14.189971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442595    8.166740   14.182898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719701    8.898763   16.262756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433203    6.689088   16.281453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151055    8.915967   16.267761    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300324    1.230122   20.066691    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125103    2.089530   19.081575    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857551    2.092781   20.877441    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968323    4.211718   19.719851    ( 0.0000,  0.0000,  0.0000)
  52 H      3.829827    3.096763   17.365271    ( 0.0000,  0.0000,  0.0000)
  53 H      0.712768    3.564830   20.076010    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914981    4.730102   19.053470    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509143    1.282835   20.753168    ( 0.0000,  0.0000,  0.0000)
  56 H      4.281638    3.372081   20.053233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433853    5.859522   20.832471    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701549    6.570817   20.958156    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807144    8.677207   20.054972    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001082    8.750734   19.025953    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600739    7.829463   20.443572    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970174    8.458824   18.988928    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672157    5.557860   20.319169    ( 0.0000,  0.0000,  0.0000)
  64 H      4.565177    7.134945   20.560880    ( 0.0000,  0.0000,  0.0000)
  65 O      7.495064    2.115146   19.997370    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941400    4.159003   19.488095    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095052    8.667543   19.947312    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878235    2.165862   21.042533    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000560    6.729018   21.065418    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824329    8.691319   19.995583    ( 0.0000,  0.0000,  0.0000)
  71 O      1.189935    4.454681   19.962191    ( 0.0000,  0.0000,  0.0000)
  72 O      5.084299    6.324869   20.826418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:58  -4.35   +inf  -266.333077    3             
iter:   2  10:30:03  -5.55  -3.55  -266.331954    3             
iter:   3  10:31:07  -5.76  -3.74  -266.331790    3             
iter:   4  10:32:12  -6.12  -3.82  -266.331547    3             
iter:   5  10:33:17  -5.84  -3.97  -266.331320    2             
iter:   6  10:34:21  -6.57  -4.23  -266.331311    2             
iter:   7  10:35:26  -5.97  -4.32  -266.331444    2             
iter:   8  10:36:31  -7.51  -4.51  -266.331399    2             

Converged after 8 iterations.

Dipole moment: (34.519467, 27.359249, -1.034989) |e|*Ang

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

Kinetic:       -610.547164
Potential:     +457.912291
External:        +0.000000
XC:            -124.372566
Entropy (-ST):   -0.541540
Local:          +10.946809
--------------------------
Free energy:   -266.602169
Extrapolated:  -266.331399

Fermi level: -3.17442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45177    0.23531
  0   295     -3.34665    0.21211
  0   296     -3.30045    0.19477
  0   297     -3.19871    0.14011

  1   294     -3.57382    0.24548
  1   295     -3.45479    0.23572
  1   296     -3.40438    0.22721
  1   297     -3.29151    0.19082



Forces in eV/Ang:
  0 Cu    0.00034    0.00436    0.04432
  1 Cu    0.00482   -0.00471    0.04710
  2 Cu   -0.00022   -0.00459    0.03473
  3 Cu   -0.00062   -0.00325    0.04886
  4 Cu    0.00299    0.01035   -0.01191
  5 Cu   -0.01644    0.01025   -0.06423
  6 Cu   -0.00453   -0.00754   -0.02330
  7 Cu    0.01548    0.00623   -0.04145
  8 Cu    0.02095    0.01280    0.03336
  9 Cu   -0.00308   -0.00312    0.00946
 10 Cu   -0.00793   -0.00075   -0.00420
 11 Cu   -0.00322    0.00495   -0.00123
 12 Cu    0.01019    0.00666   -0.00931
 13 Cu    0.08941   -0.04404   -0.06337
 14 Cu    0.01884    0.05089    0.01694
 15 Cu    0.07576    0.04242    0.09030
 16 Cu   -0.00085    0.00782    0.04180
 17 Cu    0.00232    0.00223    0.04612
 18 Cu    0.00016    0.00625    0.04585
 19 Cu    0.01042   -0.00241    0.03698
 20 Cu   -0.01023   -0.01044   -0.02303
 21 Cu   -0.01740    0.02365   -0.01516
 22 Cu   -0.01186    0.02095   -0.00522
 23 Cu   -0.00109   -0.00266    0.00359
 24 Cu   -0.00236    0.00256   -0.00069
 25 Cu   -0.00499    0.00276    0.00060
 26 Cu    0.00017    0.00231    0.00186
 27 Cu   -0.00198    0.00901   -0.00048
 28 Cu    0.00682   -0.00311   -0.00341
 29 Cu    0.00054    0.00500    0.00136
 30 Cu    0.00156   -0.00180    0.03805
 31 Cu   -0.00256   -0.00202    0.02629
 32 Cu   -0.01810    0.03321    0.06946
 33 Cu   -0.00992    0.00580   -0.04125
 34 Cu    0.00244    0.00191    0.00162
 35 Cu   -0.00224   -0.00098    0.00018
 36 Cu   -0.00094    0.00194   -0.00138
 37 Cu    0.03740    0.00327   -0.00309
 38 Cu    0.00267    0.01131    0.03960
 39 Cu   -0.01098   -0.00222    0.03769
 40 Cu   -0.00747    0.00181   -0.03812
 41 Cu    0.00325   -0.04348    0.01976
 42 Cu    0.02247    0.02446   -0.02856
 43 Cu   -0.00406   -0.00038   -0.00017
 44 Cu   -0.00337    0.00217    0.00242
 45 Cu   -0.00512   -0.00690   -0.00406
 46 Cu   -0.00645    0.00450   -0.00036
 47 Cu    0.01335    0.02419    0.00152
 48 H    -0.00470    0.00332   -0.00032
 49 H    -0.00773   -0.00047   -0.00836
 50 H     0.00807   -0.01667    0.00803
 51 H     0.00170    0.03140    0.04547
 52 H    -0.14179   -0.29770   -0.27081
 53 H    -0.00701   -0.00444   -0.00096
 54 H    -0.00227   -0.00160   -0.00270
 55 H     0.01521   -0.01768    0.00765
 56 H     0.01636    0.05773    0.01405
 57 H     0.00722    0.01935    0.00780
 58 H     0.01075    0.02500   -0.00486
 59 H    -0.00844   -0.00229    0.00137
 60 H    -0.00283    0.00131    0.00466
 61 H    -0.02181   -0.03180    0.01322
 62 H    -0.00600   -0.01226   -0.00568
 63 H     0.01563   -0.00558    0.04514
 64 H     0.02636   -0.03441    0.01914
 65 O     0.01947   -0.01107    0.01188
 66 O     0.00105    0.11623    0.10347
 67 O     0.01203    0.01873    0.00348
 68 O     0.00764   -0.01661    0.00101
 69 O    -0.03368    0.02657   -0.00401
 70 O     0.00556    0.00136   -0.01095
 71 O    -0.01877   -0.00259    0.01663
 72 O     0.02091    0.04190   -0.03366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170206    1.497859   14.204380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445233    3.714245   14.193154    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727591    1.489170   14.192209    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013637    3.713674   14.200089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310122    4.470205   16.285296    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985481    2.251958   16.379304    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719526    4.472244   16.370505    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447284    2.249955   16.346994    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730202    5.920963   14.224335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015326    8.166113   14.189361    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297564    5.937828   14.200246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579801    8.167728   14.187424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581563    6.700970   16.286884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285594    8.925903   16.289563    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013634    6.694281   16.285484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274223    1.497995   14.217146    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580372    3.710282   14.188000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134255    4.470529   16.262209    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570584    2.234884   16.276027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160950    5.942129   14.189934    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442526    8.167223   14.183010    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719674    8.899427   16.262772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433111    6.689793   16.281309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151988    8.917680   16.268120    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300299    1.230179   20.067385    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127108    2.090435   19.080908    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858795    2.091485   20.876889    ( 0.0000,  0.0000,  0.0000)
  51 H      2.969903    4.208960   19.717935    ( 0.0000,  0.0000,  0.0000)
  52 H      3.831149    3.087237   17.355496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715184    3.563930   20.075545    ( 0.0000,  0.0000,  0.0000)
  54 H      0.918006    4.729828   19.053532    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510472    1.280658   20.753596    ( 0.0000,  0.0000,  0.0000)
  56 H      4.284189    3.371379   20.051127    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433451    5.859379   20.833150    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700831    6.568931   20.957684    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807294    8.676588   20.055380    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000979    8.750718   19.025700    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599998    7.828101   20.443578    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969750    8.458157   18.989576    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672466    5.556227   20.319349    ( 0.0000,  0.0000,  0.0000)
  64 H      4.564195    7.131931   20.560577    ( 0.0000,  0.0000,  0.0000)
  65 O      7.496020    2.115212   19.996777    ( 0.0000,  0.0000,  0.0000)
  66 O      3.945253    4.161590   19.490611    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095032    8.667302   19.947869    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879534    2.163692   21.043370    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001692    6.728048   21.064198    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824311    8.691015   19.995600    ( 0.0000,  0.0000,  0.0000)
  71 O      1.191691    4.454201   19.962556    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083449    6.322816   20.823964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:40:25  -4.02   +inf  -266.347008    3             
iter:   2  10:41:30  -4.96  -3.40  -266.341924    3             
iter:   3  10:42:34  -5.42  -3.50  -266.340120    3             
iter:   4  10:43:39  -5.29  -3.73  -266.339164    3             
iter:   5  10:44:43  -5.43  -3.91  -266.339186    2             
iter:   6  10:45:48  -6.12  -4.04  -266.338966    2             
iter:   7  10:46:52  -5.98  -4.26  -266.338955    2             
iter:   8  10:47:57  -6.90  -4.35  -266.338963    2             
iter:   9  10:49:02  -6.61  -4.41  -266.338888    2             
iter:  10  10:50:06  -7.54  -4.67  -266.338890    2             

Converged after 10 iterations.

Dipole moment: (34.557892, 27.243304, -1.036751) |e|*Ang

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

Kinetic:       -610.064114
Potential:     +457.513006
External:        +0.000000
XC:            -124.462787
Entropy (-ST):   -0.541438
Local:          +10.945724
--------------------------
Free energy:   -266.609609
Extrapolated:  -266.338890

Fermi level: -3.17576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45317    0.23532
  0   295     -3.34835    0.21222
  0   296     -3.30165    0.19471
  0   297     -3.20010    0.14014

  1   294     -3.57503    0.24547
  1   295     -3.45588    0.23568
  1   296     -3.40613    0.22729
  1   297     -3.29283    0.19082



Forces in eV/Ang:
  0 Cu   -0.00040    0.00473    0.04759
  1 Cu    0.00501   -0.00520    0.04984
  2 Cu    0.00013   -0.00405    0.03793
  3 Cu   -0.00148   -0.00391    0.05222
  4 Cu    0.00160    0.00940   -0.01458
  5 Cu   -0.01820    0.01062   -0.06619
  6 Cu   -0.00297   -0.00892   -0.02653
  7 Cu    0.01574    0.00715   -0.04357
  8 Cu    0.02290    0.01297    0.03131
  9 Cu   -0.00275   -0.00329    0.00911
 10 Cu   -0.00733   -0.00065   -0.00638
 11 Cu   -0.00376    0.00294   -0.00101
 12 Cu    0.00960    0.00584   -0.00770
 13 Cu    0.10415   -0.04901   -0.07550
 14 Cu    0.02373    0.04095    0.02290
 15 Cu    0.04653    0.02233    0.06736
 16 Cu   -0.00024    0.00723    0.04405
 17 Cu    0.00298    0.00251    0.04892
 18 Cu   -0.00031    0.00597    0.04814
 19 Cu    0.01035   -0.00189    0.03896
 20 Cu   -0.00887   -0.00870   -0.02500
 21 Cu   -0.01725    0.02424   -0.01898
 22 Cu   -0.01116    0.02118   -0.00747
 23 Cu   -0.00319    0.00098   -0.00164
 24 Cu   -0.00158    0.00320   -0.00230
 25 Cu   -0.00112    0.00521   -0.00252
 26 Cu    0.00165    0.00307   -0.00048
 27 Cu    0.00050    0.01030   -0.00176
 28 Cu    0.00902   -0.00643   -0.00356
 29 Cu    0.00378    0.00820    0.00175
 30 Cu    0.00194   -0.00126    0.04076
 31 Cu   -0.00186   -0.00232    0.02969
 32 Cu   -0.01579    0.03463    0.06974
 33 Cu   -0.01036    0.00408   -0.04227
 34 Cu    0.00542    0.00006   -0.00554
 35 Cu    0.00048   -0.00038   -0.00429
 36 Cu    0.00233    0.00396   -0.00085
 37 Cu    0.04291    0.00420   -0.00288
 38 Cu    0.00256    0.01061    0.04261
 39 Cu   -0.01157   -0.00162    0.04032
 40 Cu   -0.00737    0.00349   -0.04032
 41 Cu    0.00179   -0.04203    0.01789
 42 Cu    0.02116    0.02450   -0.03043
 43 Cu   -0.00498    0.00104   -0.00216
 44 Cu   -0.00407    0.00179   -0.00025
 45 Cu   -0.00254   -0.00514   -0.00444
 46 Cu   -0.00959    0.00829   -0.00012
 47 Cu    0.01653    0.02542    0.00079
 48 H     0.00067   -0.00753   -0.00576
 49 H    -0.01268   -0.00528   -0.02073
 50 H     0.00213   -0.01764    0.00975
 51 H     0.03911    0.04012    0.04383
 52 H    -0.15667   -0.27487   -0.24470
 53 H    -0.01176   -0.00264   -0.00091
 54 H    -0.00607   -0.00201   -0.00242
 55 H     0.01715   -0.01335    0.00852
 56 H     0.02113    0.05609    0.02671
 57 H     0.02163   -0.00793   -0.00074
 58 H    -0.00217    0.02661   -0.00876
 59 H    -0.01241   -0.00036   -0.00087
 60 H    -0.00672    0.00055    0.01740
 61 H    -0.01472   -0.01665    0.00975
 62 H    -0.00371   -0.00842   -0.00543
 63 H    -0.02280   -0.06721    0.00333
 64 H     0.00379    0.00187    0.00536
 65 O     0.01422    0.00308    0.03068
 66 O    -0.04671    0.10397    0.09758
 67 O    -0.00040   -0.00544    0.00920
 68 O     0.00901   -0.01438   -0.01271
 69 O    -0.03197    0.05730    0.01114
 70 O     0.01194    0.00072   -0.02378
 71 O    -0.01282   -0.00150    0.01694
 72 O     0.09802    0.08128    0.04736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171692    1.499056   14.206224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445115    3.714374   14.193830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727391    1.489736   14.192568    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013681    3.714297   14.199763    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311185    4.471503   16.284999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990565    2.250993   16.377076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721012    4.476152   16.370267    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454721    2.254633   16.354278    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730156    5.921392   14.224411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015249    8.166870   14.189318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297338    5.938455   14.200377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579966    8.168350   14.187583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581635    6.702259   16.286927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286112    8.926764   16.289499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013842    6.695675   16.285442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274505    1.498605   14.217449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580185    3.710727   14.188062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.134523    4.471396   16.262168    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573479    2.235886   16.276095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160737    5.942570   14.189868    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442434    8.167794   14.183134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719696    8.900218   16.262816    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432947    6.690729   16.281178    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153187    8.919823   16.268542    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300263    1.230166   20.068030    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129366    2.091372   19.079711    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860126    2.089864   20.876270    ( 0.0000,  0.0000,  0.0000)
  51 H      2.972602    4.205941   19.715656    ( 0.0000,  0.0000,  0.0000)
  52 H      3.832309    3.076896   17.344894    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717965    3.562959   20.074968    ( 0.0000,  0.0000,  0.0000)
  54 H      0.921501    4.729500   19.053521    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512155    1.278159   20.754144    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287416    3.370457   20.049052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433406    5.858533   20.833750    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699972    6.566865   20.957045    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807304    8.675901   20.055807    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000746    8.750675   19.025732    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599118    7.826587   20.443660    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969270    8.457408   18.990153    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672225    5.553211   20.318912    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562968    7.128664   20.560131    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497242    2.115418   19.996677    ( 0.0000,  0.0000,  0.0000)
  66 O      3.948668    4.164069   19.493173    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094959    8.666869   19.948629    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881037    2.161233   21.043854    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.003467    6.727371   21.063198    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824524    8.690600   19.995247    ( 0.0000,  0.0000,  0.0000)
  71 O      1.194158    4.453455   19.962991    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083488    6.321544   20.822498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:51:48  -4.13   +inf  -266.351188    3             
iter:   2  10:52:53  -4.84  -3.35  -266.349033    3             
iter:   3  10:53:57  -5.64  -3.44  -266.346667    2             
iter:   4  10:55:02  -5.57  -3.79  -266.346376    3             
iter:   5  10:56:06  -5.94  -3.96  -266.346190    3             
iter:   6  10:57:11  -6.34  -4.10  -266.346152    2             
iter:   7  10:58:16  -6.37  -4.28  -266.346210    2             
iter:   8  10:59:20  -7.15  -4.48  -266.346212    2             
iter:   9  11:00:24  -6.77  -4.50  -266.346169    2             
iter:  10  11:01:29  -7.83  -4.69  -266.346161    2             

Converged after 10 iterations.

Dipole moment: (34.623077, 27.099985, -1.041914) |e|*Ang

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

Kinetic:       -610.096643
Potential:     +457.556649
External:        +0.000000
XC:            -124.476647
Entropy (-ST):   -0.541183
Local:          +10.941071
--------------------------
Free energy:   -266.616752
Extrapolated:  -266.346161

Fermi level: -3.17968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.45703    0.23531
  0   295     -3.35254    0.21231
  0   296     -3.30532    0.19460
  0   297     -3.20397    0.14010

  1   294     -3.57870    0.24546
  1   295     -3.45958    0.23566
  1   296     -3.41050    0.22739
  1   297     -3.29683    0.19085



Forces in eV/Ang:
  0 Cu   -0.00057    0.00484    0.04828
  1 Cu    0.00487   -0.00535    0.05040
  2 Cu    0.00036   -0.00398    0.03853
  3 Cu   -0.00152   -0.00402    0.05297
  4 Cu    0.00095    0.00969   -0.01309
  5 Cu   -0.01903    0.01124   -0.06408
  6 Cu   -0.00269   -0.00891   -0.02578
  7 Cu    0.01598    0.00790   -0.04212
  8 Cu    0.02223    0.01235    0.02951
  9 Cu   -0.00031   -0.00109    0.01171
 10 Cu   -0.00502   -0.00047   -0.00568
 11 Cu   -0.00464    0.00306    0.00183
 12 Cu    0.00731    0.00445   -0.00595
 13 Cu    0.11077   -0.05064   -0.08279
 14 Cu    0.02849    0.02630    0.03125
 15 Cu    0.01804    0.00142    0.04346
 16 Cu   -0.00006    0.00707    0.04470
 17 Cu    0.00322    0.00256    0.04969
 18 Cu   -0.00047    0.00578    0.04892
 19 Cu    0.01029   -0.00167    0.03957
 20 Cu   -0.00869   -0.00803   -0.02357
 21 Cu   -0.01707    0.02495   -0.01855
 22 Cu   -0.01153    0.02163   -0.00639
 23 Cu   -0.00361    0.00297   -0.00348
 24 Cu   -0.00111    0.00290   -0.00095
 25 Cu    0.00028    0.00594   -0.00309
 26 Cu    0.00258    0.00441    0.00065
 27 Cu    0.00251    0.01141   -0.00149
 28 Cu    0.01242   -0.00935   -0.00215
 29 Cu    0.00467    0.00969    0.00382
 30 Cu    0.00183   -0.00110    0.04135
 31 Cu   -0.00169   -0.00226    0.03038
 32 Cu   -0.01414    0.03620    0.07375
 33 Cu   -0.01029    0.00344   -0.03907
 34 Cu    0.00955   -0.00158   -0.00952
 35 Cu    0.00183    0.00044   -0.00555
 36 Cu    0.00798    0.00505    0.00108
 37 Cu    0.04652    0.00466    0.00102
 38 Cu    0.00257    0.01045    0.04332
 39 Cu   -0.01174   -0.00150    0.04100
 40 Cu   -0.00728    0.00399   -0.03947
 41 Cu    0.00157   -0.04165    0.01908
 42 Cu    0.02088    0.02433   -0.02850
 43 Cu   -0.00484    0.00106   -0.00119
 44 Cu   -0.00320    0.00092    0.00034
 45 Cu    0.00055   -0.00286   -0.00186
 46 Cu   -0.00921    0.01073    0.00164
 47 Cu    0.01828    0.02536    0.00365
 48 H     0.00766   -0.01884   -0.00796
 49 H    -0.00249   -0.00733    0.00530
 50 H     0.00372   -0.01885    0.01085
 51 H     0.01997    0.05081    0.05777
 52 H    -0.16894   -0.24894   -0.21766
 53 H    -0.01656   -0.00276    0.00130
 54 H    -0.00598   -0.00457    0.00893
 55 H     0.01600   -0.01533    0.00732
 56 H     0.01931    0.06512    0.03267
 57 H     0.01132    0.01144    0.00353
 58 H    -0.02977    0.02729   -0.01403
 59 H    -0.00332    0.00093   -0.00326
 60 H    -0.00468    0.00099    0.00093
 61 H    -0.01071   -0.00385    0.00844
 62 H    -0.00012   -0.00280    0.00613
 63 H    -0.01527   -0.04866    0.01777
 64 H    -0.01589    0.04067   -0.00621
 65 O    -0.00606    0.01347    0.00124
 66 O    -0.01308    0.08018    0.08077
 67 O    -0.01010   -0.02577   -0.00060
 68 O     0.00669   -0.00446   -0.02010
 69 O     0.02042    0.03331    0.01074
 70 O    -0.00424   -0.00316   -0.00115
 71 O    -0.00923    0.00610    0.00385
 72 O     0.10572    0.02203    0.04919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173407    1.500417   14.208348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445038    3.714554   14.194654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727198    1.490382   14.192943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013694    3.714981   14.199479    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312295    4.472897   16.284726    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996870    2.249758   16.374139    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722911    4.480081   16.370342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461675    2.258971   16.361442    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730075    5.921955   14.224362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015188    8.167710   14.189285    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297161    5.939207   14.200466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580198    8.169100   14.187778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581796    6.703758   16.286966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286832    8.927623   16.289463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014147    6.697304   16.285445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.274975    1.499239   14.217621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580054    3.711234   14.188057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135001    4.472404   16.262182    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576962    2.237034   16.276246    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160490    5.943073   14.189793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442334    8.168422   14.183276    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719808    8.901145   16.262921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432721    6.691896   16.281089    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154637    8.922324   16.269059    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300329    1.229905   20.068588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131974    2.092287   19.078467    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861545    2.087949   20.875625    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975973    4.202916   19.713324    ( 0.0000,  0.0000,  0.0000)
  52 H      3.833067    3.066270   17.334031    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720957    3.561933   20.074332    ( 0.0000,  0.0000,  0.0000)
  54 H      0.925371    4.729084   19.053617    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514119    1.275370   20.754772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.291184    3.369516   20.047136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433523    5.857373   20.834338    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698565    6.564678   20.956180    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807329    8.675180   20.056208    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000431    8.750612   19.025768    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598186    7.825150   20.443792    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968803    8.456674   18.990839    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671616    5.549278   20.318168    ( 0.0000,  0.0000,  0.0000)
  64 H      4.561235    7.125827   20.559384    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498373    2.115906   19.996559    ( 0.0000,  0.0000,  0.0000)
  66 O      3.952177    4.166086   19.495513    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094686    8.665944   19.949409    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882675    2.158699   21.043896    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.004968    6.726592   21.062403    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824687    8.690031   19.994918    ( 0.0000,  0.0000,  0.0000)
  71 O      1.197272    4.452602   19.963280    ( 0.0000,  0.0000,  0.0000)
  72 O      5.084472    6.320062   20.821968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:03:15  -4.08   +inf  -266.354416    2             
iter:   2  11:04:20  -5.41  -3.66  -266.353412    3             
iter:   3  11:05:24  -5.93  -3.68  -266.353124    2             
iter:   4  11:06:29  -5.48  -3.79  -266.352911    2             
iter:   5  11:07:33  -6.04  -3.96  -266.352707    3             
iter:   6  11:08:38  -6.15  -4.11  -266.352649    3             
iter:   7  11:09:43  -6.36  -4.26  -266.352665    2             
iter:   8  11:10:47  -6.86  -4.44  -266.352612    2             
iter:   9  11:11:52  -7.07  -4.60  -266.352599    2             
iter:  10  11:12:56  -7.67  -4.61  -266.352597    2             

Converged after 10 iterations.

Dipole moment: (34.649330, 26.934488, -1.046240) |e|*Ang

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

Kinetic:       -610.001616
Potential:     +457.463757
External:        +0.000000
XC:            -124.481022
Entropy (-ST):   -0.540991
Local:          +10.936778
--------------------------
Free energy:   -266.623093
Extrapolated:  -266.352597

Fermi level: -3.18348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46077    0.23530
  0   295     -3.35669    0.21242
  0   296     -3.30900    0.19455
  0   297     -3.20778    0.14011

  1   294     -3.58222    0.24545
  1   295     -3.46312    0.23562
  1   296     -3.41476    0.22748
  1   297     -3.30056    0.19082



Forces in eV/Ang:
  0 Cu   -0.00063    0.00485    0.04732
  1 Cu    0.00476   -0.00539    0.04932
  2 Cu    0.00058   -0.00378    0.03749
  3 Cu   -0.00153   -0.00405    0.05218
  4 Cu   -0.00020    0.01007   -0.01270
  5 Cu   -0.02036    0.01241   -0.06266
  6 Cu   -0.00220   -0.00918   -0.02685
  7 Cu    0.01628    0.00886   -0.04235
  8 Cu    0.02031    0.01073    0.02350
  9 Cu    0.00090    0.00091    0.01137
 10 Cu   -0.00358   -0.00116   -0.00890
 11 Cu   -0.00470    0.00367    0.00164
 12 Cu    0.00877    0.00357   -0.00882
 13 Cu    0.10939   -0.04731   -0.09069
 14 Cu    0.03056    0.01062    0.03467
 15 Cu   -0.01100   -0.01797    0.01319
 16 Cu    0.00006    0.00690    0.04343
 17 Cu    0.00331    0.00241    0.04888
 18 Cu   -0.00054    0.00566    0.04798
 19 Cu    0.01013   -0.00151    0.03840
 20 Cu   -0.00843   -0.00692   -0.02372
 21 Cu   -0.01719    0.02558   -0.02002
 22 Cu   -0.01179    0.02199   -0.00708
 23 Cu   -0.00409    0.00402   -0.00468
 24 Cu   -0.00040    0.00272   -0.00152
 25 Cu    0.00161    0.00635   -0.00427
 26 Cu    0.00462    0.00612    0.00043
 27 Cu    0.00556    0.01172   -0.00501
 28 Cu    0.01903   -0.01231   -0.00617
 29 Cu    0.00566    0.00912    0.00100
 30 Cu    0.00166   -0.00088    0.04029
 31 Cu   -0.00155   -0.00217    0.02950
 32 Cu   -0.01177    0.03821    0.07708
 33 Cu   -0.00991    0.00214   -0.03635
 34 Cu    0.01516   -0.00316   -0.01477
 35 Cu    0.00414    0.00030   -0.00667
 36 Cu    0.01153    0.00614   -0.00192
 37 Cu    0.04855    0.00497   -0.00181
 38 Cu    0.00254    0.01019    0.04233
 39 Cu   -0.01168   -0.00150    0.03988
 40 Cu   -0.00722    0.00494   -0.04002
 41 Cu    0.00138   -0.04104    0.01884
 42 Cu    0.02069    0.02364   -0.02801
 43 Cu   -0.00436    0.00093   -0.00088
 44 Cu   -0.00331    0.00120   -0.00016
 45 Cu    0.00215   -0.00354   -0.00650
 46 Cu   -0.00913    0.01224   -0.00152
 47 Cu    0.01777    0.02264    0.00042
 48 H     0.00707   -0.01566   -0.00868
 49 H     0.00500   -0.00754    0.02505
 50 H     0.01000   -0.01968    0.01117
 51 H    -0.01739    0.05978    0.07528
 52 H    -0.17633   -0.22353   -0.19295
 53 H    -0.01700    0.00163    0.00349
 54 H    -0.00610   -0.00469    0.01414
 55 H     0.01410   -0.01713    0.00617
 56 H     0.01638    0.07218    0.03834
 57 H    -0.00243    0.03785    0.00984
 58 H    -0.03509    0.03061   -0.01637
 59 H     0.00269    0.00131   -0.00447
 60 H    -0.00205    0.00107   -0.01503
 61 H    -0.01115   -0.00118    0.01052
 62 H     0.00134   -0.00089    0.00994
 63 H     0.02023    0.01068    0.06231
 64 H     0.00049    0.03209    0.00137
 65 O    -0.01019    0.00394   -0.01802
 66 O     0.03826    0.06102    0.06482
 67 O    -0.01101   -0.02699   -0.00436
 68 O     0.00091    0.00442   -0.02340
 69 O     0.04712    0.00044    0.00539
 70 O    -0.01617   -0.00860    0.01866
 71 O    -0.00591    0.00499   -0.00077
 72 O     0.04404   -0.02402   -0.00445

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH    H H       O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H  Cu|  
 |    |     H            |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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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     1.175493    1.502048   14.210860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445017    3.714840   14.195709    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727020    1.491154   14.193301    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013673    3.715805   14.199210    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313587    4.474501   16.284394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005056    2.248155   16.369994    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725465    4.484114   16.370829    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468240    2.262994   16.368598    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729938    5.922726   14.224156    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015148    8.168711   14.189246    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297041    5.940166   14.200497    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580557    8.170084   14.188025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582122    6.705620   16.286938    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287955    8.928493   16.289374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014600    6.699315   16.285445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.275790    1.499923   14.217569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580013    3.711847   14.187957    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.135809    4.473669   16.262200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581437    2.238443   16.276441    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160188    5.943684   14.189705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442211    8.169169   14.183438    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720052    8.902280   16.263009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432407    6.693440   16.280975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156479    8.925387   16.269660    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300504    1.229406   20.069088    ( 0.0000,  0.0000,  0.0000)
  49 H      7.135317    2.093251   19.077443    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863308    2.085523   20.874910    ( 0.0000,  0.0000,  0.0000)
  51 H      2.979670    4.199818   19.711099    ( 0.0000,  0.0000,  0.0000)
  52 H      3.833225    3.054667   17.322198    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724424    3.560829   20.073616    ( 0.0000,  0.0000,  0.0000)
  54 H      0.929976    4.728528   19.053934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516526    1.271979   20.755522    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295820    3.368653   20.045339    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433571    5.856276   20.835083    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696350    6.562239   20.954950    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807478    8.674359   20.056597    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000049    8.750523   19.025519    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597101    7.823699   20.444032    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968331    8.455915   18.991779    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671237    5.545119   20.317893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.559120    7.123041   20.558398    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499433    2.116559   19.996048    ( 0.0000,  0.0000,  0.0000)
  66 O      3.957062    4.167518   19.497604    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094156    8.664380   19.950209    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884502    2.156020   21.043413    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.005806    6.725033   21.061652    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824592    8.689146   19.994946    ( 0.0000,  0.0000,  0.0000)
  71 O      1.201392    4.451543   19.963363    ( 0.0000,  0.0000,  0.0000)
  72 O      5.085442    6.317366   20.821381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -3.98   +inf  -266.362892    3             
iter:   2  11:15:44  -4.92  -3.39  -266.361110    2             
iter:   3  11:16:48  -5.73  -3.46  -266.359305    2             
iter:   4  11:17:53  -5.30  -3.75  -266.359067    3             
iter:   5  11:18:58  -6.03  -3.91  -266.358757    3             
iter:   6  11:20:02  -6.16  -4.09  -266.358743    3             
iter:   7  11:21:07  -6.43  -4.25  -266.358763    2             
iter:   8  11:22:11  -7.17  -4.43  -266.358743    2             
iter:   9  11:23:16  -6.92  -4.54  -266.358704    2             
iter:  10  11:24:20  -7.72  -4.75  -266.358705    2             

Converged after 10 iterations.

Dipole moment: (34.594881, 26.738781, -1.051280) |e|*Ang

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

Kinetic:       -610.131791
Potential:     +457.570875
External:        +0.000000
XC:            -124.463593
Entropy (-ST):   -0.540724
Local:          +10.936166
--------------------------
Free energy:   -266.629067
Extrapolated:  -266.358705

Fermi level: -3.18717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46437    0.23529
  0   295     -3.36070    0.21252
  0   296     -3.31254    0.19449
  0   297     -3.21143    0.14009

  1   294     -3.58537    0.24542
  1   295     -3.46658    0.23559
  1   296     -3.41892    0.22758
  1   297     -3.30418    0.19079



Forces in eV/Ang:
  0 Cu   -0.00050    0.00467    0.04815
  1 Cu    0.00467   -0.00541    0.05003
  2 Cu    0.00079   -0.00385    0.03798
  3 Cu   -0.00130   -0.00407    0.05307
  4 Cu   -0.00089    0.01069   -0.01061
  5 Cu   -0.02123    0.01353   -0.05963
  6 Cu   -0.00233   -0.00903   -0.02651
  7 Cu    0.01642    0.00984   -0.04103
  8 Cu    0.01667    0.00802    0.01402
  9 Cu    0.00398    0.00387    0.01141
 10 Cu    0.00038   -0.00169   -0.01060
 11 Cu   -0.00436    0.00420    0.00250
 12 Cu    0.01066    0.00271   -0.00750
 13 Cu    0.09658   -0.04111   -0.08882
 14 Cu    0.03146   -0.00711    0.04080
 15 Cu   -0.03238   -0.03558   -0.01234
 16 Cu    0.00001    0.00695    0.04397
 17 Cu    0.00324    0.00222    0.04973
 18 Cu   -0.00041    0.00573    0.04885
 19 Cu    0.01000   -0.00136    0.03898
 20 Cu   -0.00846   -0.00571   -0.02244
 21 Cu   -0.01715    0.02628   -0.02001
 22 Cu   -0.01242    0.02259   -0.00685
 23 Cu   -0.00343    0.00479   -0.00393
 24 Cu    0.00045    0.00301   -0.00109
 25 Cu    0.00200    0.00631   -0.00451
 26 Cu    0.00574    0.00756    0.00043
 27 Cu    0.00762    0.01120   -0.00397
 28 Cu    0.02480   -0.01485   -0.00473
 29 Cu    0.00647    0.00847    0.00210
 30 Cu    0.00128   -0.00085    0.04096
 31 Cu   -0.00168   -0.00205    0.03023
 32 Cu   -0.00930    0.04016    0.08147
 33 Cu   -0.00927    0.00091   -0.03200
 34 Cu    0.02026   -0.00494   -0.01944
 35 Cu    0.00502    0.00056   -0.00638
 36 Cu    0.01518    0.00746    0.00037
 37 Cu    0.04648    0.00552    0.00049
 38 Cu    0.00247    0.01024    0.04301
 39 Cu   -0.01146   -0.00151    0.04049
 40 Cu   -0.00714    0.00582   -0.03940
 41 Cu    0.00155   -0.04020    0.01972
 42 Cu    0.02071    0.02299   -0.02613
 43 Cu   -0.00348    0.00078   -0.00013
 44 Cu   -0.00178    0.00130   -0.00042
 45 Cu    0.00654   -0.00205   -0.00434
 46 Cu   -0.00689    0.01279    0.00000
 47 Cu    0.01587    0.01699    0.00303
 48 H    -0.00052    0.00059   -0.00985
 49 H    -0.00283   -0.00783    0.00996
 50 H     0.01207   -0.01834    0.01168
 51 H    -0.01228    0.06530    0.08151
 52 H    -0.17823   -0.19727   -0.16693
 53 H    -0.01350    0.01007    0.00497
 54 H    -0.00896   -0.00080    0.00672
 55 H     0.01205   -0.01227    0.00583
 56 H     0.01678    0.06595    0.04894
 57 H     0.00130    0.02989    0.00699
 58 H     0.00129    0.03625   -0.01344
 59 H    -0.00465    0.00132   -0.00379
 60 H    -0.00403   -0.00017   -0.00255
 61 H    -0.01286   -0.00789    0.01409
 62 H    -0.00029   -0.00409   -0.00190
 63 H     0.04120    0.03759    0.08453
 64 H     0.04412   -0.01645    0.02246
 65 O     0.01104   -0.02069    0.00344
 66 O     0.03204    0.05498    0.04591
 67 O    -0.00617   -0.01101    0.00453
 68 O     0.00014    0.00210   -0.02309
 69 O     0.00079    0.00483    0.00693
 70 O    -0.00558   -0.01217    0.00324
 71 O     0.00302   -0.00823    0.00675
 72 O    -0.01537    0.01740   -0.03884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177917    1.503917   14.213595    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445131    3.715308   14.197026    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726944    1.492045   14.193585    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013613    3.716792   14.198981    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315122    4.476306   16.284017    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015123    2.246232   16.364454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728786    4.487830   16.371961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473791    2.266192   16.375099    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729750    5.923746   14.223785    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015153    8.169889   14.189209    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296997    5.941353   14.200451    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581087    8.171358   14.188325    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582683    6.707871   16.286850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289677    8.929289   16.289248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015241    6.701730   16.285466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.277121    1.500610   14.217139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580099    3.712579   14.187750    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.137076    4.475247   16.262268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586994    2.240148   16.276732    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159843    5.944406   14.189619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442096    8.170045   14.183616    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720543    8.903661   16.263115    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432035    6.695418   16.280867    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158722    8.928946   16.270408    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300639    1.228980   20.069480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139279    2.094235   19.076372    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865506    2.082547   20.874155    ( 0.0000,  0.0000,  0.0000)
  51 H      2.983805    4.196876   19.709258    ( 0.0000,  0.0000,  0.0000)
  52 H      3.832444    3.042384   17.309732    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728451    3.559834   20.072851    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935295    4.727893   19.054342    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519381    1.268034   20.756398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.301427    3.367842   20.043988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433625    5.855112   20.835942    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694029    6.559691   20.953369    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807597    8.673432   20.056980    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999548    8.750371   19.025207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595803    7.822082   20.444487    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967824    8.455050   18.992739    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671628    5.541363   20.318731    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557593    7.119278   20.557636    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500874    2.116833   19.995565    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963363    4.168219   19.499053    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093436    8.662429   19.951222    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886510    2.153158   21.042321    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.006870    6.722696   21.061001    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824430    8.687821   19.995061    ( 0.0000,  0.0000,  0.0000)
  71 O      1.206795    4.449965   19.963376    ( 0.0000,  0.0000,  0.0000)
  72 O      5.085107    6.314233   20.819955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:26:03  -3.92   +inf  -266.368196    3             
iter:   2  11:27:07  -4.96  -3.40  -266.366440    3             
iter:   3  11:28:12  -5.77  -3.48  -266.364977    2             
iter:   4  11:29:16  -5.46  -3.73  -266.364719    2             
iter:   5  11:30:21  -5.99  -3.89  -266.364520    3             
iter:   6  11:31:26  -6.20  -4.07  -266.364493    2             
iter:   7  11:32:30  -6.31  -4.26  -266.364519    2             
iter:   8  11:33:35  -7.25  -4.45  -266.364500    2             
iter:   9  11:34:39  -6.85  -4.53  -266.364456    2             
iter:  10  11:35:44  -7.71  -4.74  -266.364456    2             

Converged after 10 iterations.

Dipole moment: (34.516206, 26.519751, -1.053542) |e|*Ang

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

Kinetic:       -610.021382
Potential:     +457.483828
External:        +0.000000
XC:            -124.496463
Entropy (-ST):   -0.540449
Local:          +10.939786
--------------------------
Free energy:   -266.634681
Extrapolated:  -266.364456

Fermi level: -3.18890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46603    0.23528
  0   295     -3.36278    0.21263
  0   296     -3.31417    0.19444
  0   297     -3.21318    0.14010

  1   294     -3.58632    0.24539
  1   295     -3.46810    0.23556
  1   296     -3.42109    0.22767
  1   297     -3.30577    0.19073



Forces in eV/Ang:
  0 Cu   -0.00057    0.00455    0.04810
  1 Cu    0.00449   -0.00543    0.04989
  2 Cu    0.00099   -0.00373    0.03782
  3 Cu   -0.00120   -0.00412    0.05331
  4 Cu   -0.00215    0.01169   -0.00895
  5 Cu   -0.02252    0.01481   -0.05722
  6 Cu   -0.00222   -0.00846   -0.02714
  7 Cu    0.01651    0.01082   -0.04092
  8 Cu    0.01184    0.00424   -0.00065
  9 Cu    0.00689    0.00786    0.00918
 10 Cu    0.00478   -0.00246   -0.01424
 11 Cu   -0.00314    0.00564    0.00173
 12 Cu    0.01402    0.00362   -0.00651
 13 Cu    0.06915   -0.02955   -0.07888
 14 Cu    0.02899   -0.02363    0.04482
 15 Cu   -0.04502   -0.04802   -0.03704
 16 Cu    0.00015    0.00692    0.04363
 17 Cu    0.00332    0.00197    0.04988
 18 Cu   -0.00050    0.00568    0.04891
 19 Cu    0.00978   -0.00118    0.03873
 20 Cu   -0.00810   -0.00426   -0.02159
 21 Cu   -0.01713    0.02693   -0.02044
 22 Cu   -0.01271    0.02326   -0.00720
 23 Cu   -0.00280    0.00440   -0.00083
 24 Cu    0.00154    0.00277   -0.00118
 25 Cu    0.00229    0.00583   -0.00445
 26 Cu    0.00744    0.00730   -0.00126
 27 Cu    0.00970    0.00886   -0.00251
 28 Cu    0.03012   -0.01832   -0.00351
 29 Cu    0.00650    0.00570    0.00180
 30 Cu    0.00110   -0.00072    0.04078
 31 Cu   -0.00162   -0.00199    0.03015
 32 Cu   -0.00581    0.04226    0.08496
 33 Cu   -0.00828   -0.00029   -0.02772
 34 Cu    0.02525   -0.00647   -0.02496
 35 Cu    0.00635    0.00172   -0.00632
 36 Cu    0.01865    0.01035    0.00264
 37 Cu    0.04002    0.00620    0.00191
 38 Cu    0.00243    0.01018    0.04302
 39 Cu   -0.01131   -0.00153    0.04036
 40 Cu   -0.00697    0.00682   -0.03909
 41 Cu    0.00145   -0.03907    0.01999
 42 Cu    0.02031    0.02211   -0.02446
 43 Cu   -0.00204    0.00067    0.00014
 44 Cu   -0.00026    0.00103   -0.00151
 45 Cu    0.01176   -0.00262   -0.00327
 46 Cu   -0.00243    0.01084    0.00137
 47 Cu    0.01269    0.00664    0.00565
 48 H     0.00100    0.00214   -0.00945
 49 H    -0.01131   -0.00795   -0.00596
 50 H     0.00662   -0.01488    0.01271
 51 H     0.03913    0.06701    0.07483
 52 H    -0.17225   -0.17222   -0.14259
 53 H    -0.01046    0.01167    0.00759
 54 H    -0.00867    0.00194    0.00343
 55 H     0.00794   -0.00542    0.00412
 56 H     0.01843    0.05247    0.05749
 57 H     0.01150    0.00455   -0.00015
 58 H     0.03595    0.03595   -0.00961
 59 H    -0.01223    0.00121   -0.00257
 60 H    -0.00740   -0.00110    0.01650
 61 H    -0.01234   -0.01462    0.01467
 62 H    -0.00192   -0.00792   -0.00914
 63 H     0.02465    0.00538    0.06087
 64 H     0.04810   -0.01731    0.02283
 65 O     0.01871   -0.02370    0.02150
 66 O    -0.02365    0.05175    0.03463
 67 O    -0.00168    0.00099    0.00839
 68 O     0.00989   -0.00397   -0.01701
 69 O    -0.04763    0.02865    0.01342
 70 O     0.00413   -0.00974   -0.01843
 71 O     0.01144   -0.01066    0.00798
 72 O     0.01899    0.06830    0.00854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180586    1.505936   14.216167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445483    3.716092   14.198579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727104    1.493029   14.193656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013536    3.717996   14.198784    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317024    4.478341   16.283604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026604    2.244204   16.357506    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732919    4.490664   16.373997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477716    2.268001   16.380065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729516    5.925028   14.223312    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015237    8.171249   14.189168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297052    5.942777   14.200312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581860    8.172947   14.188635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583570    6.710483   16.286726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292243    8.929861   16.289104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016095    6.704504   16.285504    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.279191    1.501237   14.216095    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580373    3.713465   14.187413    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.138967    4.477244   16.262453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593607    2.242187   16.277164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159485    5.945240   14.189543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442026    8.171048   14.183776    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721460    8.905275   16.263257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431709    6.697824   16.280802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161326    8.932758   16.271387    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300772    1.228679   20.069735    ( 0.0000,  0.0000,  0.0000)
  49 H      7.143635    2.095200   19.074842    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868048    2.079041   20.873422    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989790    4.194337   19.707864    ( 0.0000,  0.0000,  0.0000)
  52 H      3.830430    3.029767   17.297022    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733117    3.559032   20.072118    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941342    4.727240   19.054762    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522616    1.263683   20.757368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308145    3.366868   20.043492    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433976    5.853226   20.836725    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692587    6.557100   20.951494    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807467    8.672388   20.057378    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998822    8.750119   19.025341    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594274    7.820082   20.445227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967240    8.453947   18.993510    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672509    5.537276   20.320322    ( 0.0000,  0.0000,  0.0000)
  64 H      4.556960    7.114389   20.557198    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502969    2.116544   19.995632    ( 0.0000,  0.0000,  0.0000)
  66 O      3.969716    4.168129   19.499562    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092627    8.660368   19.952577    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888967    2.149958   21.040682    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009501    6.720163   21.060665    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824449    8.686055   19.994691    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213807    4.447737   19.963355    ( 0.0000,  0.0000,  0.0000)
  72 O      5.084240    6.312095   20.818844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -3.84   +inf  -266.374706    3             
iter:   2  11:38:31  -4.91  -3.36  -266.372215    3             
iter:   3  11:39:36  -5.67  -3.45  -266.370558    2             
iter:   4  11:40:40  -5.33  -3.67  -266.370141    3             
iter:   5  11:41:45  -5.86  -3.85  -266.369874    2             
iter:   6  11:42:50  -6.05  -4.02  -266.369871    2             
iter:   7  11:43:54  -6.27  -4.21  -266.369890    2             
iter:   8  11:44:59  -6.99  -4.37  -266.369869    2             
iter:   9  11:46:04  -6.87  -4.45  -266.369815    2             
iter:  10  11:47:08  -7.61  -4.66  -266.369813    2             

Converged after 10 iterations.

Dipole moment: (34.501035, 26.293352, -1.054599) |e|*Ang

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

Kinetic:       -609.839652
Potential:     +457.353238
External:        +0.000000
XC:            -124.555857
Entropy (-ST):   -0.540155
Local:          +10.942536
--------------------------
Free energy:   -266.639890
Extrapolated:  -266.369813

Fermi level: -3.18969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46677    0.23527
  0   295     -3.36388    0.21273
  0   296     -3.31488    0.19441
  0   297     -3.21406    0.14016

  1   294     -3.58614    0.24534
  1   295     -3.46870    0.23553
  1   296     -3.42225    0.22774
  1   297     -3.30638    0.19065



Forces in eV/Ang:
  0 Cu   -0.00049    0.00424    0.04815
  1 Cu    0.00433   -0.00535    0.04994
  2 Cu    0.00120   -0.00376    0.03776
  3 Cu   -0.00094   -0.00411    0.05363
  4 Cu   -0.00321    0.01303   -0.00730
  5 Cu   -0.02343    0.01604   -0.05504
  6 Cu   -0.00236   -0.00722   -0.02809
  7 Cu    0.01664    0.01170   -0.04139
  8 Cu    0.00573   -0.00063   -0.01652
  9 Cu    0.00940    0.01102    0.00579
 10 Cu    0.01051   -0.00355   -0.01697
 11 Cu   -0.00024    0.00643    0.00029
 12 Cu    0.01833    0.00404   -0.00558
 13 Cu    0.02733   -0.01523   -0.05986
 14 Cu    0.02261   -0.03778    0.04511
 15 Cu   -0.04595   -0.05443   -0.05777
 16 Cu    0.00014    0.00708    0.04344
 17 Cu    0.00323    0.00159    0.05015
 18 Cu   -0.00045    0.00581    0.04903
 19 Cu    0.00955   -0.00111    0.03861
 20 Cu   -0.00771   -0.00257   -0.02065
 21 Cu   -0.01689    0.02772   -0.02112
 22 Cu   -0.01319    0.02412   -0.00791
 23 Cu   -0.00123    0.00318    0.00494
 24 Cu    0.00348    0.00322   -0.00049
 25 Cu    0.00235    0.00525   -0.00393
 26 Cu    0.00877    0.00612   -0.00312
 27 Cu    0.01149    0.00577   -0.00076
 28 Cu    0.03341   -0.01897   -0.00282
 29 Cu    0.00550    0.00165    0.00096
 30 Cu    0.00080   -0.00070    0.04077
 31 Cu   -0.00171   -0.00189    0.03035
 32 Cu   -0.00199    0.04407    0.08715
 33 Cu   -0.00702   -0.00116   -0.02335
 34 Cu    0.02872   -0.00756   -0.02775
 35 Cu    0.00728    0.00237   -0.00489
 36 Cu    0.02167    0.01196    0.00466
 37 Cu    0.02860    0.00539    0.00331
 38 Cu    0.00237    0.01036    0.04315
 39 Cu   -0.01098   -0.00167    0.04027
 40 Cu   -0.00689    0.00783   -0.03879
 41 Cu    0.00168   -0.03766    0.02006
 42 Cu    0.01989    0.02125   -0.02299
 43 Cu   -0.00039    0.00099    0.00030
 44 Cu    0.00183    0.00142   -0.00189
 45 Cu    0.01760   -0.00232   -0.00314
 46 Cu    0.00466    0.00729    0.00265
 47 Cu    0.00883   -0.00589    0.00876
 48 H     0.01754   -0.02123   -0.00561
 49 H    -0.00349   -0.00719    0.01977
 50 H     0.00902   -0.01180    0.01199
 51 H     0.03928    0.06777    0.07759
 52 H    -0.15766   -0.15136   -0.12184
 53 H    -0.00931    0.00444    0.01265
 54 H    -0.00272    0.00070    0.01466
 55 H     0.00118   -0.00223   -0.00076
 56 H     0.01058    0.05482    0.04937
 57 H    -0.00481    0.02412    0.00487
 58 H     0.00409    0.02399   -0.01140
 59 H    -0.00318    0.00056   -0.00266
 60 H    -0.00371    0.00058   -0.00504
 61 H    -0.01002   -0.01295    0.01093
 62 H    -0.00059   -0.00765    0.00631
 63 H     0.01075   -0.00907    0.04295
 64 H    -0.00336    0.05657   -0.00433
 65 O    -0.00986    0.00480   -0.01367
 66 O     0.00202    0.03068    0.02865
 67 O    -0.00131   -0.00567   -0.00897
 68 O     0.01275   -0.00167   -0.00326
 69 O     0.02547    0.00965    0.00980
 70 O    -0.01556   -0.00430    0.00872
 71 O     0.01190    0.00765   -0.00477
 72 O     0.09172    0.00621    0.06477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183314    1.507936   14.218002    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446186    3.717327   14.200278    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727715    1.494050   14.193359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013523    3.719455   14.198578    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319473    4.480611   16.283167    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038272    2.242453   16.349516    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737733    4.491976   16.377121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479681    2.267938   16.382528    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729277    5.926539   14.222925    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015472    8.172801   14.189141    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297219    5.944430   14.200075    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582946    8.174829   14.188882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584881    6.713361   16.286613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295871    8.930099   16.288950    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017151    6.707497   16.285539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282210    1.501729   14.214240    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580891    3.714527   14.186968    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.141652    4.479740   16.262831    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600999    2.244541   16.277788    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159166    5.946190   14.189484    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442073    8.172183   14.183897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723043    8.907108   16.263427    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431662    6.700561   16.280829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164188    8.936389   16.272714    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301451    1.227742   20.069935    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148558    2.096118   19.073685    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871026    2.075065   20.872750    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997799    4.192524   19.707325    ( 0.0000,  0.0000,  0.0000)
  52 H      3.827039    3.017031   17.284386    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738401    3.558233   20.071617    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948246    4.726528   19.055556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526018    1.259052   20.758272    ( 0.0000,  0.0000,  0.0000)
  56 H      4.315765    3.366002   20.043847    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434146    5.851237   20.837572    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691179    6.554205   20.949246    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807340    8.671207   20.057778    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997960    8.749806   19.025308    ( 0.0000,  0.0000,  0.0000)
  61 H      0.592556    7.817685   20.446188    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966617    8.452572   18.994550    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673538    5.532430   20.322312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.555767    7.110736   20.556300    ( 0.0000,  0.0000,  0.0000)
  65 O      7.504853    2.116510   19.995191    ( 0.0000,  0.0000,  0.0000)
  66 O      3.976827    4.166712   19.499016    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091740    8.657989   19.953733    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892007    2.146506   21.038881    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011500    6.716905   21.060592    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824026    8.683994   19.994622    ( 0.0000,  0.0000,  0.0000)
  71 O      1.222468    4.445408   19.962903    ( 0.0000,  0.0000,  0.0000)
  72 O      5.085294    6.309198   20.819953    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -3.81   +inf  -266.378182    3             
iter:   2  11:49:56  -5.23  -3.50  -266.376150    2             
iter:   3  11:51:00  -5.06  -3.61  -266.375294    3             
iter:   4  11:52:05  -5.80  -3.78  -266.375326    2             
iter:   5  11:53:10  -6.03  -3.76  -266.375009    2             
iter:   6  11:54:14  -6.29  -4.04  -266.375032    2             
iter:   7  11:55:19  -6.11  -4.14  -266.374942    2             
iter:   8  11:56:24  -6.89  -4.37  -266.374893    2             
iter:   9  11:57:29  -7.05  -4.50  -266.374878    2             
iter:  10  11:58:33  -6.89  -4.60  -266.374897    2             
iter:  11  11:59:38  -7.92  -4.80  -266.374884    2             

Converged after 11 iterations.

Dipole moment: (34.395473, 26.078648, -1.055042) |e|*Ang

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

Kinetic:       -609.812426
Potential:     +457.343699
External:        +0.000000
XC:            -124.573953
Entropy (-ST):   -0.539889
Local:          +10.937740
--------------------------
Free energy:   -266.644829
Extrapolated:  -266.374884

Fermi level: -3.19034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46732    0.23526
  0   295     -3.36486    0.21284
  0   296     -3.31550    0.19439
  0   297     -3.21490    0.14028

  1   294     -3.58574    0.24530
  1   295     -3.46917    0.23551
  1   296     -3.42317    0.22780
  1   297     -3.30680    0.19054



Forces in eV/Ang:
  0 Cu   -0.00067    0.00391    0.04782
  1 Cu    0.00420   -0.00498    0.04966
  2 Cu    0.00114   -0.00392    0.03725
  3 Cu   -0.00099   -0.00377    0.05357
  4 Cu   -0.00445    0.01535   -0.00710
  5 Cu   -0.02372    0.01700   -0.05564
  6 Cu   -0.00258   -0.00473   -0.03093
  7 Cu    0.01680    0.01231   -0.04433
  8 Cu    0.00062   -0.00412   -0.03085
  9 Cu    0.01146    0.01404    0.00104
 10 Cu    0.01666   -0.00334   -0.02075
 11 Cu    0.00447    0.00800   -0.00153
 12 Cu    0.02407    0.00546   -0.01042
 13 Cu   -0.01954    0.00057   -0.04137
 14 Cu    0.01332   -0.04442    0.03631
 15 Cu   -0.03344   -0.05030   -0.07551
 16 Cu    0.00037    0.00744    0.04270
 17 Cu    0.00322    0.00097    0.04992
 18 Cu   -0.00066    0.00609    0.04861
 19 Cu    0.00946   -0.00153    0.03803
 20 Cu   -0.00722   -0.00116   -0.02108
 21 Cu   -0.01703    0.02877   -0.02233
 22 Cu   -0.01323    0.02531   -0.00986
 23 Cu    0.00117    0.00073    0.01184
 24 Cu    0.00616    0.00253   -0.00127
 25 Cu    0.00195    0.00407   -0.00271
 26 Cu    0.00982    0.00133   -0.00660
 27 Cu    0.01330   -0.00106   -0.00358
 28 Cu    0.03551   -0.01683   -0.00823
 29 Cu    0.00407   -0.00722   -0.00256
 30 Cu    0.00097   -0.00103    0.04033
 31 Cu   -0.00154   -0.00147    0.02997
 32 Cu    0.00222    0.04528    0.08502
 33 Cu   -0.00503   -0.00049   -0.02133
 34 Cu    0.02938   -0.00616   -0.02756
 35 Cu    0.00774    0.00440   -0.00162
 36 Cu    0.02311    0.01245    0.00167
 37 Cu    0.01484    0.00622   -0.00354
 38 Cu    0.00230    0.01062    0.04271
 39 Cu   -0.01088   -0.00220    0.03997
 40 Cu   -0.00630    0.00794   -0.03983
 41 Cu    0.00172   -0.03674    0.01942
 42 Cu    0.01957    0.02076   -0.02207
 43 Cu    0.00206    0.00161   -0.00008
 44 Cu    0.00473    0.00049   -0.00342
 45 Cu    0.02253   -0.00236   -0.00654
 46 Cu    0.01380   -0.00063    0.00037
 47 Cu    0.00487   -0.01795    0.00503
 48 H     0.01622   -0.01410   -0.00405
 49 H    -0.01549   -0.00787    0.00244
 50 H     0.01755   -0.00854    0.01035
 51 H     0.00596    0.06813    0.08381
 52 H    -0.13746   -0.13337   -0.10220
 53 H     0.00028    0.01123    0.01549
 54 H    -0.00373    0.00601    0.00555
 55 H    -0.00301    0.00914   -0.00303
 56 H     0.00118    0.05338    0.03969
 57 H    -0.00472    0.01688    0.00272
 58 H    -0.01465    0.01515   -0.00848
 59 H    -0.01128   -0.00165   -0.00028
 60 H    -0.00262   -0.00064   -0.00348
 61 H    -0.00508   -0.01040    0.00645
 62 H    -0.00219   -0.01127    0.00241
 63 H     0.02530    0.01502    0.05137
 64 H     0.02425    0.02449    0.00972
 65 O     0.00988   -0.00649    0.00864
 66 O     0.05744    0.02747    0.02251
 67 O    -0.00217   -0.00380   -0.00000
 68 O     0.00678   -0.00882    0.01354
 69 O     0.05755    0.02679    0.00834
 70 O    -0.00311   -0.00449    0.00785
 71 O     0.01237   -0.00068    0.00885
 72 O     0.03006    0.03044    0.02252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185890    1.509752   14.218456    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447347    3.719155   14.201943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729044    1.495080   14.192476    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013752    3.721234   14.198296    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322732    4.483150   16.282504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048316    2.241518   16.341022    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742905    4.491325   16.381163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479920    2.265909   16.381521    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729122    5.928177   14.222913    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015969    8.174508   14.189095    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297488    5.946263   14.199774    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584405    8.176818   14.188916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586713    6.716226   16.286403    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300735    8.929988   16.288573    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018359    6.710336   16.285443    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286285    1.502097   14.211481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581695    3.715834   14.186520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145239    4.482765   16.263305    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608669    2.247223   16.278351    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158979    5.947267   14.189428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442350    8.173402   14.183909    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725532    8.909114   16.263481    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432257    6.703319   16.280874    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167154    8.939299   16.274268    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302699    1.226341   20.070108    ( 0.0000,  0.0000,  0.0000)
  49 H      7.153507    2.096901   19.072361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874773    2.070731   20.872149    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006673    4.191786   19.708239    ( 0.0000,  0.0000,  0.0000)
  52 H      3.822399    3.004327   17.272154    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744556    3.557708   20.071508    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955873    4.725950   19.056425    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529393    1.254621   20.759004    ( 0.0000,  0.0000,  0.0000)
  56 H      4.323899    3.365449   20.044913    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434125    5.848973   20.838396    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689153    6.550789   20.946717    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806906    8.669813   20.058251    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997000    8.749380   19.025136    ( 0.0000,  0.0000,  0.0000)
  61 H      0.590820    7.814940   20.447240    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965900    8.450748   18.995729    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675307    5.527734   20.325178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.555067    7.107395   20.555470    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507206    2.116318   19.995027    ( 0.0000,  0.0000,  0.0000)
  66 O      3.986707    4.164026   19.497342    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090745    8.655347   19.954978    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895430    2.142567   21.037564    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011508    6.713617   21.060769    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823572    8.681636   19.994873    ( 0.0000,  0.0000,  0.0000)
  71 O      1.232727    4.442726   19.962507    ( 0.0000,  0.0000,  0.0000)
  72 O      5.086363    6.306502   20.821974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -3.72   +inf  -266.386292    3             
iter:   2  12:02:25  -5.07  -3.35  -266.381972    3             
iter:   3  12:03:30  -4.90  -3.51  -266.380197    3             
iter:   4  12:04:35  -5.60  -3.70  -266.380513    3             
iter:   5  12:05:39  -5.74  -3.63  -266.380040    3             
iter:   6  12:06:44  -6.03  -3.88  -266.379965    3             
iter:   7  12:07:49  -5.91  -4.02  -266.379851    2             
iter:   8  12:08:54  -6.64  -4.29  -266.379752    2             
iter:   9  12:09:58  -6.63  -4.34  -266.379695    2             
iter:  10  12:11:03  -6.59  -4.42  -266.379726    2             
iter:  11  12:12:08  -7.56  -4.65  -266.379704    2             

Converged after 11 iterations.

Dipole moment: (34.109117, 25.900561, -1.055611) |e|*Ang

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

Kinetic:       -609.920978
Potential:     +457.425416
External:        +0.000000
XC:            -124.546927
Entropy (-ST):   -0.539642
Local:          +10.932606
--------------------------
Free energy:   -266.649525
Extrapolated:  -266.379704

Fermi level: -3.19088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46795    0.23527
  0   295     -3.36561    0.21290
  0   296     -3.31596    0.19436
  0   297     -3.21570    0.14043

  1   294     -3.58521    0.24525
  1   295     -3.46970    0.23551
  1   296     -3.42385    0.22783
  1   297     -3.30718    0.19047



Forces in eV/Ang:
  0 Cu   -0.00074    0.00385    0.04706
  1 Cu    0.00405   -0.00501    0.04892
  2 Cu    0.00128   -0.00368    0.03648
  3 Cu   -0.00092   -0.00395    0.05314
  4 Cu   -0.00565    0.01760   -0.00700
  5 Cu   -0.02353    0.01772   -0.05732
  6 Cu   -0.00248   -0.00218   -0.03448
  7 Cu    0.01724    0.01242   -0.04882
  8 Cu   -0.00319   -0.00895   -0.03970
  9 Cu    0.01199    0.01288   -0.00482
 10 Cu    0.02062   -0.00402   -0.02310
 11 Cu    0.00927    0.00712   -0.00152
 12 Cu    0.02469    0.00377   -0.01115
 13 Cu   -0.05403    0.00925   -0.02019
 14 Cu    0.00233   -0.03948    0.02635
 15 Cu   -0.01953   -0.04018   -0.08441
 16 Cu    0.00049    0.00749    0.04161
 17 Cu    0.00309    0.00071    0.04951
 18 Cu   -0.00077    0.00602    0.04782
 19 Cu    0.00937   -0.00136    0.03714
 20 Cu   -0.00656    0.00108   -0.02136
 21 Cu   -0.01731    0.03016   -0.02330
 22 Cu   -0.01324    0.02651   -0.01181
 23 Cu    0.00420   -0.00331    0.01986
 24 Cu    0.00918    0.00181    0.00002
 25 Cu    0.00185    0.00352   -0.00086
 26 Cu    0.01036   -0.00479   -0.00861
 27 Cu    0.01392   -0.00804   -0.00444
 28 Cu    0.02874   -0.00879   -0.01136
 29 Cu    0.00283   -0.01682   -0.00415
 30 Cu    0.00090   -0.00091    0.03960
 31 Cu   -0.00147   -0.00153    0.02949
 32 Cu    0.00675    0.04565    0.07982
 33 Cu   -0.00286    0.00028   -0.01966
 34 Cu    0.02354   -0.00390   -0.01900
 35 Cu    0.00944    0.00489    0.00253
 36 Cu    0.02348    0.00990    0.00029
 37 Cu   -0.00803    0.00330   -0.01026
 38 Cu    0.00223    0.01055    0.04204
 39 Cu   -0.01066   -0.00221    0.03919
 40 Cu   -0.00576    0.00911   -0.04088
 41 Cu    0.00232   -0.03515    0.01925
 42 Cu    0.01950    0.02030   -0.02093
 43 Cu    0.00492    0.00275    0.00059
 44 Cu    0.00809    0.00084   -0.00147
 45 Cu    0.02631   -0.00534   -0.00970
 46 Cu    0.02380   -0.00885   -0.00044
 47 Cu    0.00208   -0.02982   -0.00074
 48 H     0.01108   -0.00122   -0.00363
 49 H    -0.01565   -0.00713    0.00817
 50 H     0.00891   -0.00712    0.00995
 51 H     0.06203    0.06379    0.06311
 52 H    -0.11546   -0.12074   -0.08468
 53 H     0.01139    0.01099    0.01729
 54 H     0.00423    0.00588    0.01121
 55 H    -0.00688    0.00970   -0.00701
 56 H     0.01178    0.02232    0.04290
 57 H     0.01674   -0.01168   -0.00485
 58 H     0.03905    0.02229    0.00491
 59 H    -0.01256   -0.00397    0.00227
 60 H    -0.00547   -0.00242    0.01672
 61 H     0.00182   -0.01402    0.00435
 62 H    -0.00378   -0.01454   -0.00169
 63 H     0.04180    0.03012    0.05489
 64 H     0.05261   -0.00832    0.02441
 65 O     0.01746   -0.01936    0.00155
 66 O    -0.01208    0.05282    0.02546
 67 O     0.00026    0.00341    0.00318
 68 O     0.02019   -0.00289    0.02895
 69 O    -0.02890    0.04094    0.00052
 70 O     0.00092   -0.00091   -0.01565
 71 O    -0.01017    0.00503    0.00542
 72 O    -0.00894    0.05520   -0.00894

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   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188111    1.511116   14.216953    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449040    3.721580   14.203297    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731341    1.496054   14.190795    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014453    3.723313   14.197932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326916    4.485873   16.281531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054958    2.241794   16.332834    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747950    4.488672   16.385832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478834    2.262086   16.376218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729190    5.929744   14.223692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016886    8.176326   14.189080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297863    5.948247   14.199477    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586296    8.178623   14.188610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589140    6.718721   16.286038    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306669    8.929782   16.287790    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019669    6.712516   16.285130    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291270    1.502394   14.208073    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582888    3.717412   14.186248    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149824    4.486229   16.263813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615586    2.250099   16.278528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159065    5.948513   14.189403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443028    8.174701   14.183877    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729183    8.911118   16.263241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434001    6.705689   16.280900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170082    8.940816   16.275802    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304371    1.224960   20.070248    ( 0.0000,  0.0000,  0.0000)
  49 H      7.158316    2.097511   19.071149    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878976    2.066093   20.871675    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018810    4.192323   19.710168    ( 0.0000,  0.0000,  0.0000)
  52 H      3.816830    2.991643   17.260678    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752005    3.557497   20.071947    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964469    4.725520   19.057614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532517    1.250523   20.759358    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332938    3.364155   20.047042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434835    5.845259   20.838851    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688806    6.547240   20.944483    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806054    8.668098   20.058906    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995815    8.748751   19.025685    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589369    7.811634   20.448317    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965015    8.448262   18.996875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678665    5.523960   20.329310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.556263    7.103076   20.555422    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510396    2.115358   19.994889    ( 0.0000,  0.0000,  0.0000)
  66 O      3.996561    4.161359   19.494827    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089746    8.652740   19.956437    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899825    2.138395   21.037503    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012950    6.711058   21.060898    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823266    8.679137   19.994465    ( 0.0000,  0.0000,  0.0000)
  71 O      1.243546    4.439952   19.962063    ( 0.0000,  0.0000,  0.0000)
  72 O      5.085907    6.305264   20.823638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:52  -3.66   +inf  -266.392210    3             
iter:   2  12:14:57  -4.94  -3.29  -266.387199    3             
iter:   3  12:16:02  -5.28  -3.45  -266.385979    3             
iter:   4  12:17:07  -5.26  -3.50  -266.385012    3             
iter:   5  12:18:11  -5.44  -3.72  -266.384884    2             
iter:   6  12:19:16  -5.90  -3.90  -266.384765    2             
iter:   7  12:20:21  -5.92  -4.04  -266.384722    2             
iter:   8  12:21:26  -6.79  -4.26  -266.384656    2             
iter:   9  12:22:30  -6.40  -4.39  -266.384580    2             
iter:  10  12:23:35  -7.03  -4.47  -266.384591    2             
iter:  11  12:24:40  -7.57  -4.63  -266.384586    2             

Converged after 11 iterations.

Dipole moment: (33.910034, 25.776812, -1.054034) |e|*Ang

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

Kinetic:       -609.660442
Potential:     +457.229816
External:        +0.000000
XC:            -124.619571
Entropy (-ST):   -0.539392
Local:          +10.935307
--------------------------
Free energy:   -266.654282
Extrapolated:  -266.384586

Fermi level: -3.18936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46661    0.23529
  0   295     -3.36395    0.21286
  0   296     -3.31421    0.19426
  0   297     -3.21439    0.14057

  1   294     -3.58271    0.24520
  1   295     -3.46831    0.23553
  1   296     -3.42222    0.22781
  1   297     -3.30568    0.19048



Forces in eV/Ang:
  0 Cu   -0.00087    0.00401    0.04723
  1 Cu    0.00392   -0.00533    0.04923
  2 Cu    0.00142   -0.00340    0.03653
  3 Cu   -0.00092   -0.00433    0.05348
  4 Cu   -0.00621    0.02019   -0.00689
  5 Cu   -0.02217    0.01751   -0.06079
  6 Cu   -0.00197    0.00079   -0.03725
  7 Cu    0.01849    0.01197   -0.05398
  8 Cu   -0.00446   -0.01223   -0.03903
  9 Cu    0.01055    0.00728   -0.01192
 10 Cu    0.02129   -0.00439   -0.02495
 11 Cu    0.01453    0.00435   -0.00194
 12 Cu    0.02194    0.00083   -0.00729
 13 Cu   -0.06422    0.00561   -0.00321
 14 Cu   -0.00783   -0.02230    0.01656
 15 Cu   -0.00597   -0.02531   -0.08043
 16 Cu    0.00064    0.00749    0.04155
 17 Cu    0.00302    0.00064    0.05004
 18 Cu   -0.00098    0.00590    0.04793
 19 Cu    0.00939   -0.00112    0.03732
 20 Cu   -0.00593    0.00336   -0.02129
 21 Cu   -0.01789    0.03210   -0.02269
 22 Cu   -0.01301    0.02781   -0.01238
 23 Cu    0.00767   -0.00670    0.02258
 24 Cu    0.01271    0.00052    0.00040
 25 Cu    0.00295    0.00317   -0.00067
 26 Cu    0.00994   -0.01109   -0.01035
 27 Cu    0.01355   -0.01396   -0.00072
 28 Cu    0.01631    0.00173   -0.01062
 29 Cu    0.00390   -0.02461   -0.00015
 30 Cu    0.00085   -0.00077    0.03966
 31 Cu   -0.00140   -0.00170    0.02988
 32 Cu    0.01066    0.04502    0.07166
 33 Cu   -0.00088    0.00248   -0.01906
 34 Cu    0.01239    0.00025   -0.00584
 35 Cu    0.01189    0.00430    0.00488
 36 Cu    0.02165    0.00365    0.00217
 37 Cu   -0.02952   -0.00182   -0.01557
 38 Cu    0.00219    0.01045    0.04230
 39 Cu   -0.01063   -0.00205    0.03949
 40 Cu   -0.00451    0.01016   -0.04154
 41 Cu    0.00317   -0.03401    0.02088
 42 Cu    0.01996    0.02096   -0.01878
 43 Cu    0.00789    0.00404   -0.00031
 44 Cu    0.01173    0.00143    0.00061
 45 Cu    0.02674   -0.01023   -0.00996
 46 Cu    0.03203   -0.01579    0.00482
 47 Cu    0.00157   -0.03571   -0.00550
 48 H     0.01670   -0.01095   -0.00434
 49 H    -0.01019   -0.00870    0.02541
 50 H     0.01332   -0.00791    0.00717
 51 H     0.01654    0.06022    0.05851
 52 H    -0.09785   -0.10995   -0.06520
 53 H     0.01125   -0.00424    0.01701
 54 H     0.00579    0.00687    0.00194
 55 H    -0.00459    0.02125   -0.00772
 56 H     0.00377    0.03651    0.01106
 57 H    -0.01092    0.05683    0.01143
 58 H     0.01062    0.02306    0.01014
 59 H     0.00868   -0.00446    0.00016
 60 H     0.00057    0.00104   -0.02419
 61 H     0.00688   -0.00720    0.00074
 62 H    -0.00191   -0.01204    0.00827
 63 H     0.02875    0.01885    0.02966
 64 H    -0.01112    0.07810   -0.00807
 65 O     0.00115    0.00265   -0.01343
 66 O     0.06010    0.01533    0.04701
 67 O     0.00117   -0.00829   -0.00865
 68 O     0.00608   -0.00183    0.03188
 69 O     0.05269   -0.04706   -0.02178
 70 O    -0.03063    0.00876    0.03534
 71 O    -0.00628    0.03262    0.02623
 72 O     0.08316   -0.02708    0.04734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.189867    1.511800   14.213345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451229    3.724354   14.203949    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734711    1.496912   14.188122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015921    3.725560   14.197461    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331959    4.488613   16.280388    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057348    2.243112   16.325758    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752309    4.484702   16.390728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477012    2.257039   16.366461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729672    5.931027   14.225493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018431    8.178171   14.189114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298399    5.950349   14.199195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588623    8.179878   14.187837    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592179    6.720471   16.285680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313126    8.929942   16.286587    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021129    6.713528   16.284781    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296667    1.502797   14.204609    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584623    3.719230   14.186284    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155371    4.489821   16.264438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620559    2.252884   16.277997    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159589    5.949984   14.189368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444314    8.176092   14.183895    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734097    8.912811   16.262644    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437393    6.707243   16.281163    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172916    8.940468   16.277054    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306787    1.223111   20.070295    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163093    2.097802   19.070978    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883856    2.061118   20.871268    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032154    4.194318   19.713244    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810634    2.978891   17.250467    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760696    3.556893   20.072997    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974019    4.725296   19.058693    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535436    1.247428   20.759252    ( 0.0000,  0.0000,  0.0000)
  56 H      4.342455    3.362993   20.048898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435010    5.843417   20.839687    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688964    6.543733   20.942858    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805788    8.666025   20.059645    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994690    8.748066   19.025033    ( 0.0000,  0.0000,  0.0000)
  61 H      0.588481    7.808032   20.449258    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964045    8.445159   18.998454    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683171    5.520741   20.333727    ( 0.0000,  0.0000,  0.0000)
  64 H      4.556504    7.102023   20.554701    ( 0.0000,  0.0000,  0.0000)
  65 O      7.513673    2.114606   19.994039    ( 0.0000,  0.0000,  0.0000)
  66 O      4.009763    4.157252   19.492769    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088803    8.649620   19.957532    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904562    2.134075   21.038995    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011932    6.705118   21.059885    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821567    8.676996   19.995811    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254896    4.438493   19.962615    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088453    6.301705   20.827634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:22  -3.56   +inf  -266.402526    3             
iter:   2  12:27:27  -4.63  -3.17  -266.394563    3             
iter:   3  12:28:32  -5.13  -3.30  -266.391660    3             
iter:   4  12:29:37  -5.14  -3.41  -266.390055    3             
iter:   5  12:30:42  -5.20  -3.63  -266.389901    3             
iter:   6  12:31:47  -5.66  -3.75  -266.389679    3             
iter:   7  12:32:52  -5.57  -3.91  -266.389582    3             
iter:   8  12:33:57  -6.30  -4.17  -266.389467    2             
iter:   9  12:35:02  -6.00  -4.13  -266.389384    2             
iter:  10  12:36:07  -7.06  -4.31  -266.389347    2             
iter:  11  12:37:12  -7.00  -4.40  -266.389369    2             
iter:  12  12:38:16  -7.91  -4.71  -266.389371    2             

Converged after 12 iterations.

Dipole moment: (33.556529, 25.714202, -1.055207) |e|*Ang

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

Kinetic:       -609.574641
Potential:     +457.176807
External:        +0.000000
XC:            -124.652061
Entropy (-ST):   -0.539193
Local:          +10.930121
--------------------------
Free energy:   -266.658968
Extrapolated:  -266.389371

Fermi level: -3.18985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46733    0.23532
  0   295     -3.36395    0.21270
  0   296     -3.31455    0.19420
  0   297     -3.21502    0.14065

  1   294     -3.58229    0.24516
  1   295     -3.46907    0.23556
  1   296     -3.42245    0.22775
  1   297     -3.30637    0.19057



Forces in eV/Ang:
  0 Cu   -0.00097    0.00419    0.04810
  1 Cu    0.00384   -0.00543    0.04988
  2 Cu    0.00151   -0.00305    0.03718
  3 Cu   -0.00099   -0.00441    0.05420
  4 Cu   -0.00617    0.02350   -0.00882
  5 Cu   -0.01991    0.01624   -0.06675
  6 Cu   -0.00035    0.00406   -0.03994
  7 Cu    0.02088    0.01080   -0.06074
  8 Cu   -0.00422   -0.01424   -0.02611
  9 Cu    0.00645   -0.00187   -0.01885
 10 Cu    0.01640   -0.00559   -0.02494
 11 Cu    0.01883    0.00034   -0.00116
 12 Cu    0.01626   -0.00656   -0.00277
 13 Cu   -0.04831   -0.00707    0.00568
 14 Cu   -0.01429   -0.00246    0.00540
 15 Cu    0.00360   -0.00872   -0.06437
 16 Cu    0.00084    0.00745    0.04211
 17 Cu    0.00285    0.00035    0.05124
 18 Cu   -0.00116    0.00567    0.04865
 19 Cu    0.00967   -0.00116    0.03815
 20 Cu   -0.00517    0.00526   -0.02200
 21 Cu   -0.01873    0.03458   -0.02160
 22 Cu   -0.01235    0.02906   -0.01225
 23 Cu    0.01053   -0.00856    0.01762
 24 Cu    0.01558   -0.00234   -0.00019
 25 Cu    0.00608    0.00222   -0.00099
 26 Cu    0.00876   -0.01551   -0.00877
 27 Cu    0.01370   -0.01683    0.00123
 28 Cu    0.00295    0.01278   -0.00989
 29 Cu    0.01021   -0.02845    0.00438
 30 Cu    0.00083   -0.00072    0.04014
 31 Cu   -0.00128   -0.00161    0.03069
 32 Cu    0.01369    0.04358    0.06081
 33 Cu    0.00053    0.00613   -0.02071
 34 Cu   -0.00192    0.00468    0.01068
 35 Cu    0.01538    0.00253    0.00624
 36 Cu    0.01378   -0.00773    0.00298
 37 Cu   -0.04487   -0.00971   -0.02103
 38 Cu    0.00207    0.01034    0.04334
 39 Cu   -0.01081   -0.00205    0.04051
 40 Cu   -0.00233    0.01113   -0.04238
 41 Cu    0.00422   -0.03371    0.02450
 42 Cu    0.02087    0.02281   -0.01639
 43 Cu    0.01116    0.00481   -0.00061
 44 Cu    0.01479    0.00108    0.00325
 45 Cu    0.01999   -0.01478   -0.00970
 46 Cu    0.03178   -0.01812    0.00823
 47 Cu    0.00100   -0.03240   -0.01439
 48 H     0.00636    0.00475   -0.00842
 49 H    -0.02803   -0.01066   -0.02116
 50 H    -0.00648   -0.00703    0.01037
 51 H     0.05565    0.05180    0.03318
 52 H    -0.08894   -0.09962   -0.04482
 53 H     0.02928    0.01559    0.01046
 54 H     0.01436   -0.00027    0.01626
 55 H    -0.00239    0.02545   -0.00381
 56 H     0.02344   -0.00525    0.02365
 57 H     0.06295   -0.08555   -0.02484
 58 H     0.02084    0.01417    0.01750
 59 H    -0.04187   -0.00668    0.00546
 60 H    -0.01618   -0.00737    0.06882
 61 H     0.01563   -0.00563   -0.00039
 62 H    -0.00435   -0.01512   -0.01201
 63 H     0.01801   -0.01820   -0.00320
 64 H     0.08250   -0.06129    0.04277
 65 O     0.03408   -0.00391    0.04490
 66 O    -0.02287    0.06033    0.03827
 67 O     0.00004   -0.00589    0.01286
 68 O     0.02351   -0.00304    0.02407
 69 O    -0.04038    0.12222    0.01924
 70 O     0.05852    0.01252   -0.07512
 71 O    -0.02758    0.00578    0.00908
 72 O    -0.01993    0.18157   -0.00397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189781    1.511649   14.213073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451282    3.724328   14.203748    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734863    1.496874   14.187933    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016105    3.725551   14.197449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332063    4.488540   16.280397    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056696    2.243174   16.326047    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752111    4.484649   16.390665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476972    2.256970   16.365784    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729777    5.930951   14.225640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018575    8.178144   14.189117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298458    5.950359   14.199195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588692    8.179727   14.187764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592292    6.720297   16.285700    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313091    8.930112   16.286513    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021215    6.713263   16.284819    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296602    1.502856   14.204759    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584757    3.719255   14.186354    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155471    4.489730   16.264466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620036    2.252785   16.277809    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159702    5.950031   14.189363    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444456    8.176103   14.183930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734266    8.912700   16.262577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437699    6.707060   16.281241    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172889    8.940142   16.276913    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306829    1.223169   20.070236    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162900    2.097715   19.070736    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883792    2.061066   20.871319    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032734    4.194538   19.713249    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810556    2.978906   17.250838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761082    3.557005   20.073050    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974260    4.725264   19.058804    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535414    1.247665   20.759202    ( 0.0000,  0.0000,  0.0000)
  56 H      4.342719    3.362651   20.048977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435611    5.842432   20.839412    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689161    6.543669   20.943048    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805421    8.665938   20.059710    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994545    8.747975   19.025682    ( 0.0000,  0.0000,  0.0000)
  61 H      0.588672    7.807987   20.449224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964006    8.445010   18.998344    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683287    5.520495   20.333476    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557221    7.101325   20.555063    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514000    2.114579   19.994462    ( 0.0000,  0.0000,  0.0000)
  66 O      4.009594    4.157446   19.492812    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088804    8.649544   19.957664    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904786    2.134041   21.039217    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012340    6.706091   21.060058    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822148    8.677102   19.995102    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254763    4.438494   19.962646    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088067    6.303263   20.827589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.34   +inf  -266.390476    3             
iter:   2  12:42:13  -6.54  -4.01  -266.390300    2             
iter:   3  12:43:18  -6.46  -4.13  -266.390224    2             
iter:   4  12:44:23  -6.11  -4.12  -266.390218    2             
iter:   5  12:45:28  -6.65  -4.32  -266.390147    2             
iter:   6  12:46:33  -6.71  -4.63  -266.390137    2             
iter:   7  12:47:38  -6.96  -4.73  -266.390122    2             
iter:   8  12:48:42  -7.82  -4.86  -266.390117    2             

Converged after 8 iterations.

Dipole moment: (33.592735, 25.719753, -1.054454) |e|*Ang

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

Kinetic:       -609.236242
Potential:     +456.877380
External:        +0.000000
XC:            -124.690303
Entropy (-ST):   -0.539229
Local:          +10.928662
--------------------------
Free energy:   -266.659731
Extrapolated:  -266.390117

Fermi level: -3.18947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46692    0.23532
  0   295     -3.36352    0.21269
  0   296     -3.31428    0.19424
  0   297     -3.21465    0.14066

  1   294     -3.58204    0.24516
  1   295     -3.46867    0.23556
  1   296     -3.42203    0.22774
  1   297     -3.30600    0.19057



Forces in eV/Ang:
  0 Cu   -0.00095    0.00379    0.04706
  1 Cu    0.00337   -0.00546    0.04918
  2 Cu    0.00197   -0.00357    0.03577
  3 Cu   -0.00047   -0.00444    0.05303
  4 Cu   -0.00487    0.02417   -0.00963
  5 Cu   -0.01866    0.01608   -0.06859
  6 Cu   -0.00117    0.00427   -0.03941
  7 Cu    0.02110    0.01101   -0.06096
  8 Cu   -0.00336   -0.01273   -0.02584
  9 Cu    0.00785   -0.00166   -0.01929
 10 Cu    0.01692   -0.00458   -0.02561
 11 Cu    0.01900    0.00142   -0.00226
 12 Cu    0.01484   -0.00445   -0.00575
 13 Cu   -0.05062   -0.00626    0.00186
 14 Cu   -0.01225   -0.00157   -0.00148
 15 Cu    0.01138   -0.00619   -0.06278
 16 Cu    0.00035    0.00791    0.04170
 17 Cu    0.00292    0.00032    0.05029
 18 Cu   -0.00119    0.00612    0.04804
 19 Cu    0.00913   -0.00118    0.03765
 20 Cu   -0.00588    0.00473   -0.02255
 21 Cu   -0.01892    0.03455   -0.02092
 22 Cu   -0.01304    0.02938   -0.01239
 23 Cu    0.01210   -0.00813    0.01526
 24 Cu    0.01549   -0.00357   -0.00073
 25 Cu    0.00513    0.00146   -0.00176
 26 Cu    0.00666   -0.01610   -0.01038
 27 Cu    0.01185   -0.01763   -0.00000
 28 Cu    0.00186    0.00882   -0.01289
 29 Cu    0.01094   -0.02861    0.00223
 30 Cu    0.00031   -0.00100    0.03903
 31 Cu   -0.00134   -0.00162    0.02967
 32 Cu    0.01264    0.04371    0.06037
 33 Cu    0.00038    0.00664   -0.02210
 34 Cu   -0.00339    0.00508    0.00670
 35 Cu    0.01362    0.00384    0.00436
 36 Cu    0.01309   -0.00674   -0.00058
 37 Cu   -0.04164   -0.00807   -0.02177
 38 Cu    0.00261    0.01072    0.04231
 39 Cu   -0.01039   -0.00217    0.03938
 40 Cu   -0.00209    0.01055   -0.04370
 41 Cu    0.00508   -0.03428    0.02393
 42 Cu    0.02194    0.02315   -0.01684
 43 Cu    0.01067    0.00420   -0.00191
 44 Cu    0.01658   -0.00014    0.00182
 45 Cu    0.02025   -0.01609   -0.01424
 46 Cu    0.03246   -0.01875    0.00762
 47 Cu    0.00172   -0.03109   -0.01609
 48 H     0.00942   -0.00096   -0.00693
 49 H    -0.01761   -0.01043    0.01167
 50 H     0.00187   -0.00660    0.01000
 51 H     0.02405    0.05314    0.03861
 52 H    -0.09100   -0.09953   -0.04594
 53 H     0.02038    0.00617    0.01177
 54 H     0.00815    0.00248    0.00849
 55 H    -0.00431    0.02262   -0.00470
 56 H     0.01372    0.00943    0.01539
 57 H     0.02459   -0.00834   -0.00618
 58 H     0.00495    0.01753    0.01695
 59 H    -0.00724   -0.00511    0.00172
 60 H    -0.00491   -0.00218    0.00644
 61 H     0.01266   -0.00594    0.00074
 62 H    -0.00222   -0.01195   -0.00181
 63 H     0.03372    0.02085    0.01839
 64 H     0.03098    0.01711    0.01674
 65 O     0.02037    0.00378    0.00318
 66 O     0.01254    0.06115    0.05354
 67 O     0.00785   -0.00707   -0.00299
 68 O     0.01321   -0.00169    0.02651
 69 O     0.01679    0.02956   -0.00196
 70 O     0.00441    0.00987   -0.00423
 71 O    -0.00185    0.01330    0.01649
 72 O     0.02527    0.04585    0.00787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189598    1.511336   14.212478    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451414    3.724274   14.203302    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735202    1.496804   14.187512    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016511    3.725542   14.197409    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332270    4.488405   16.280384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055228    2.243326   16.326646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751699    4.484543   16.390436    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476975    2.256849   16.364316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730027    5.930790   14.225933    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018890    8.178071   14.189118    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298576    5.950371   14.199186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588816    8.179389   14.187583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592517    6.719905   16.285730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312997    8.930437   16.286317    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021412    6.712681   16.284875    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296439    1.502992   14.205041    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585028    3.719325   14.186487    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155679    4.489542   16.264485    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618926    2.252588   16.277388    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159945    5.950126   14.189337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444791    8.176111   14.183988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734639    8.912441   16.262374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438379    6.706652   16.281403    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172836    8.939442   16.276583    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306958    1.223226   20.070127    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162609    2.097529   19.070612    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883755    2.060957   20.871423    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033618    4.195022   19.713311    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810399    2.978990   17.251678    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761823    3.557132   20.073181    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974718    4.725226   19.058949    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535343    1.248149   20.759081    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343181    3.362068   20.049042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436458    5.841213   20.839037    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689397    6.543558   20.943457    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805042    8.665764   20.059808    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994366    8.747838   19.026341    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589056    7.807885   20.449161    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963948    8.444721   18.998229    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683731    5.520434   20.333182    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558154    7.100759   20.555533    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514547    2.114617   19.994874    ( 0.0000,  0.0000,  0.0000)
  66 O      4.009663    4.157864   19.493078    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088903    8.649362   19.957759    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905152    2.133983   21.039733    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012533    6.707072   21.060175    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822759    8.677303   19.994417    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254795    4.438585   19.962799    ( 0.0000,  0.0000,  0.0000)
  72 O      5.087769    6.304990   20.827636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.03   +inf  -266.391536    3             
iter:   2  12:51:34  -5.75  -3.73  -266.390968    3             
iter:   3  12:52:38  -6.41  -3.86  -266.390651    2             
iter:   4  12:53:43  -5.84  -4.09  -266.390497    3             
iter:   5  12:54:48  -6.49  -4.28  -266.390465    2             
iter:   6  12:55:53  -6.58  -4.53  -266.390425    2             
iter:   7  12:56:58  -6.52  -4.61  -266.390444    2             
iter:   8  12:58:03  -7.85  -4.79  -266.390446    2             

Converged after 8 iterations.

Dipole moment: (33.625071, 25.735344, -1.056160) |e|*Ang

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

Kinetic:       -609.472694
Potential:     +457.095100
External:        +0.000000
XC:            -124.671911
Entropy (-ST):   -0.539210
Local:          +10.928664
--------------------------
Free energy:   -266.660051
Extrapolated:  -266.390446

Fermi level: -3.19016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46767    0.23533
  0   295     -3.36395    0.21260
  0   296     -3.31478    0.19416
  0   297     -3.21529    0.14062

  1   294     -3.58279    0.24517
  1   295     -3.46946    0.23557
  1   296     -3.42267    0.22773
  1   297     -3.30683    0.19064



Forces in eV/Ang:
  0 Cu   -0.00064    0.00432    0.04942
  1 Cu    0.00381   -0.00488    0.05054
  2 Cu    0.00129   -0.00310    0.03818
  3 Cu   -0.00084   -0.00359    0.05528
  4 Cu   -0.00570    0.02540   -0.01035
  5 Cu   -0.01923    0.01516   -0.06814
  6 Cu    0.00044    0.00530   -0.03971
  7 Cu    0.02116    0.01007   -0.06138
  8 Cu   -0.00436   -0.01192   -0.02078
  9 Cu    0.00611    0.00096   -0.01858
 10 Cu    0.01435   -0.00627   -0.02402
 11 Cu    0.01710    0.00231   -0.00055
 12 Cu    0.01320   -0.00760    0.00020
 13 Cu   -0.03695   -0.00844    0.00345
 14 Cu   -0.00977   -0.00139    0.00386
 15 Cu    0.00633   -0.00686   -0.05532
 16 Cu    0.00085    0.00741    0.04371
 17 Cu    0.00241   -0.00019    0.05272
 18 Cu   -0.00088    0.00548    0.05100
 19 Cu    0.01014   -0.00168    0.04010
 20 Cu   -0.00568    0.00365   -0.02266
 21 Cu   -0.01933    0.03494   -0.02044
 22 Cu   -0.01170    0.02910   -0.01160
 23 Cu    0.00912   -0.00697    0.01249
 24 Cu    0.01300   -0.00448    0.00018
 25 Cu    0.00573    0.00051   -0.00200
 26 Cu    0.00790   -0.01330   -0.00792
 27 Cu    0.01264   -0.01493    0.00342
 28 Cu    0.00365    0.00809   -0.00665
 29 Cu    0.00977   -0.02552    0.00590
 30 Cu    0.00068   -0.00111    0.04059
 31 Cu   -0.00141   -0.00078    0.03114
 32 Cu    0.01313    0.04359    0.06088
 33 Cu    0.00029    0.00804   -0.02233
 34 Cu   -0.00062    0.00397    0.00767
 35 Cu    0.01489    0.00299    0.00405
 36 Cu    0.01116   -0.00826    0.00282
 37 Cu   -0.03797   -0.00845   -0.01387
 38 Cu    0.00180    0.01014    0.04549
 39 Cu   -0.01087   -0.00239    0.04305
 40 Cu   -0.00073    0.00974   -0.04165
 41 Cu    0.00406   -0.03528    0.02623
 42 Cu    0.02134    0.02382   -0.01493
 43 Cu    0.01295    0.00303   -0.00164
 44 Cu    0.01539   -0.00234    0.00171
 45 Cu    0.01881   -0.01716   -0.01026
 46 Cu    0.02979   -0.01709    0.00926
 47 Cu    0.00011   -0.02702   -0.01235
 48 H     0.01387   -0.00730   -0.00438
 49 H    -0.00539   -0.00890    0.04384
 50 H     0.01545   -0.00806    0.00872
 51 H    -0.00440    0.05423    0.04703
 52 H    -0.09322   -0.09750   -0.04645
 53 H     0.01308   -0.00485    0.01298
 54 H     0.00602    0.00372    0.00254
 55 H    -0.00610    0.01554   -0.00694
 56 H     0.00538    0.02836    0.00532
 57 H    -0.01682    0.07483    0.01430
 58 H    -0.00355    0.02365    0.01591
 59 H     0.02761   -0.00414   -0.00211
 60 H     0.00645    0.00263   -0.05697
 61 H     0.00650   -0.00950    0.00446
 62 H    -0.00035   -0.00969    0.00848
 63 H     0.04773    0.05814    0.03990
 64 H    -0.02435    0.09955   -0.01268
 65 O     0.00166    0.00906   -0.03318
 66 O     0.05430    0.04407    0.05906
 67 O     0.01520   -0.00342   -0.01916
 68 O     0.00025    0.00874    0.02367
 69 O     0.06938   -0.05878   -0.02083
 70 O    -0.04696    0.00952    0.06164
 71 O     0.00483    0.02563    0.02186
 72 O     0.06509   -0.07947    0.01419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189576    1.511304   14.212423    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451426    3.724274   14.203253    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735235    1.496793   14.187468    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016552    3.725544   14.197407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332288    4.488384   16.280394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055092    2.243340   16.326716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751660    4.484532   16.390415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476971    2.256836   16.364169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730049    5.930775   14.225958    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018919    8.178059   14.189120    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298590    5.950369   14.199183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588831    8.179357   14.187567    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592543    6.719866   16.285740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312989    8.930468   16.286306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021432    6.712623   16.284888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296426    1.503005   14.205071    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585059    3.719332   14.186500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155697    4.489518   16.264492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618812    2.252566   16.277358    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159978    5.950133   14.189333    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444828    8.176105   14.183993    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734677    8.912409   16.262357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438450    6.706609   16.281425    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172827    8.939374   16.276553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306986    1.223211   20.070123    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162616    2.097512   19.070707    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883791    2.060941   20.871432    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033620    4.195079   19.713341    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810379    2.979010   17.251775    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761882    3.557110   20.073200    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974759    4.725227   19.058944    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535329    1.248183   20.759061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343204    3.362060   20.049016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436417    5.841347   20.839061    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689388    6.543562   20.943500    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805116    8.665747   20.059806    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994384    8.747838   19.026205    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589082    7.807864   20.449164    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963948    8.444697   18.998250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683830    5.520554   20.333221    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558076    7.100967   20.555490    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514550    2.114641   19.994792    ( 0.0000,  0.0000,  0.0000)
  66 O      4.009805    4.157869   19.493134    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088939    8.649349   19.957716    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905152    2.134002   21.039787    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012374    6.706881   21.060122    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822654    8.677322   19.994564    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254840    4.438632   19.962836    ( 0.0000,  0.0000,  0.0000)
  72 O      5.087873    6.304752   20.827667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.06   +inf  -266.392734    2             
iter:   2  13:00:54  -5.37  -3.67  -266.391880    2             
iter:   3  13:01:59  -6.12  -3.78  -266.390829    2             
iter:   4  13:03:04  -5.84  -4.49  -266.390596    2             
iter:   5  13:04:09  -7.37  -5.02  -266.390604    2             
iter:   6  13:05:14  -7.79  -5.05  -266.390609    2             

Converged after 6 iterations.

Dipole moment: (33.615526, 25.738041, -1.055529) |e|*Ang

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

Kinetic:       -609.429277
Potential:     +457.056630
External:        +0.000000
XC:            -124.674975
Entropy (-ST):   -0.539206
Local:          +10.926617
--------------------------
Free energy:   -266.660212
Extrapolated:  -266.390609

Fermi level: -3.19003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46749    0.23532
  0   295     -3.36381    0.21260
  0   296     -3.31479    0.19422
  0   297     -3.21515    0.14062

  1   294     -3.58270    0.24517
  1   295     -3.46929    0.23557
  1   296     -3.42252    0.22773
  1   297     -3.30669    0.19063



Forces in eV/Ang:
  0 Cu   -0.00026    0.00379    0.04801
  1 Cu    0.00365   -0.00560    0.05004
  2 Cu    0.00159   -0.00360    0.03666
  3 Cu   -0.00018   -0.00446    0.05394
  4 Cu   -0.00415    0.02433   -0.01015
  5 Cu   -0.01833    0.01542   -0.06839
  6 Cu   -0.00075    0.00422   -0.03873
  7 Cu    0.02176    0.01038   -0.06112
  8 Cu   -0.00373   -0.01227   -0.02162
  9 Cu    0.00691   -0.00164   -0.01856
 10 Cu    0.01473   -0.00553   -0.02474
 11 Cu    0.01783    0.00128   -0.00184
 12 Cu    0.01410   -0.00645   -0.00387
 13 Cu   -0.04117   -0.00836    0.00110
 14 Cu   -0.01041   -0.00298    0.00247
 15 Cu    0.00643   -0.00757   -0.05708
 16 Cu    0.00001    0.00786    0.04284
 17 Cu    0.00222    0.00058    0.05122
 18 Cu   -0.00052    0.00602    0.04916
 19 Cu    0.00960   -0.00099    0.03862
 20 Cu   -0.00615    0.00449   -0.02262
 21 Cu   -0.01865    0.03488   -0.02048
 22 Cu   -0.01328    0.02939   -0.01138
 23 Cu    0.01142   -0.00751    0.01223
 24 Cu    0.01478   -0.00382   -0.00158
 25 Cu    0.00606    0.00083   -0.00232
 26 Cu    0.00681   -0.01357   -0.00877
 27 Cu    0.01218   -0.01553    0.00103
 28 Cu    0.00327    0.00702   -0.00956
 29 Cu    0.01195   -0.02555    0.00508
 30 Cu    0.00000   -0.00120    0.03988
 31 Cu   -0.00194   -0.00169    0.03048
 32 Cu    0.01169    0.04335    0.06109
 33 Cu   -0.00006    0.00691   -0.02208
 34 Cu   -0.00188    0.00404    0.00592
 35 Cu    0.01391    0.00286    0.00378
 36 Cu    0.01117   -0.00851    0.00094
 37 Cu   -0.03682   -0.00856   -0.01918
 38 Cu    0.00225    0.01069    0.04346
 39 Cu   -0.01016   -0.00186    0.04036
 40 Cu   -0.00173    0.01077   -0.04263
 41 Cu    0.00566   -0.03445    0.02511
 42 Cu    0.02237    0.02369   -0.01616
 43 Cu    0.01083    0.00344   -0.00116
 44 Cu    0.01548   -0.00048    0.00146
 45 Cu    0.01820   -0.01592   -0.01054
 46 Cu    0.02904   -0.01672    0.00883
 47 Cu    0.00116   -0.02729   -0.01534
 48 H     0.01285   -0.00630   -0.00450
 49 H    -0.00755   -0.00840    0.03733
 50 H     0.01365   -0.00813    0.00858
 51 H    -0.00112    0.05270    0.04573
 52 H    -0.09396   -0.09842   -0.04722
 53 H     0.01330   -0.00359    0.01209
 54 H     0.00610    0.00294    0.00352
 55 H    -0.00554    0.01543   -0.00620
 56 H     0.00524    0.02795    0.00632
 57 H    -0.01103    0.06431    0.01223
 58 H     0.00041    0.02425    0.01533
 59 H     0.02144   -0.00409   -0.00109
 60 H     0.00425    0.00169   -0.04543
 61 H     0.00570   -0.00972    0.00447
 62 H    -0.00045   -0.00952    0.00595
 63 H     0.04328    0.05078    0.03617
 64 H    -0.01631    0.08488   -0.00916
 65 O     0.00225    0.00824   -0.02967
 66 O     0.05243    0.04030    0.05792
 67 O     0.01024   -0.00315   -0.01725
 68 O     0.00058    0.00626    0.02410
 69 O     0.06733   -0.05690   -0.01883
 70 O    -0.04209    0.00531    0.05952
 71 O     0.00916    0.02206    0.01922
 72 O     0.06548   -0.07203    0.01337

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.189533    1.511239   14.212310    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451452    3.724268   14.203153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735302    1.496773   14.187377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016638    3.725545   14.197401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332326    4.488345   16.280403    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054805    2.243367   16.326848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751580    4.484506   16.390370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476962    2.256809   16.363868    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730101    5.930743   14.226006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018984    8.178038   14.189119    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298618    5.950366   14.199178    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588858    8.179292   14.187532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592592    6.719787   16.285755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312973    8.930528   16.286278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021478    6.712504   16.284912    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296395    1.503032   14.205128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585121    3.719346   14.186524    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155734    4.489469   16.264500    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618585    2.252522   16.277284    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160037    5.950149   14.189327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444902    8.176099   14.184002    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734754    8.912346   16.262320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438591    6.706523   16.281468    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172811    8.939235   16.276484    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307040    1.223185   20.070113    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162625    2.097478   19.070881    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883859    2.060910   20.871448    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033632    4.195191   19.713400    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810335    2.979045   17.251967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762000    3.557071   20.073235    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974843    4.725227   19.058935    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535302    1.248254   20.759022    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343250    3.362043   20.048968    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436352    5.841589   20.839104    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689380    6.543571   20.943586    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805249    8.665715   20.059806    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994414    8.747837   19.025961    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589132    7.807823   20.449169    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963947    8.444648   18.998286    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684018    5.520777   20.333289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557942    7.101349   20.555413    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514559    2.114688   19.994637    ( 0.0000,  0.0000,  0.0000)
  66 O      4.010086    4.157870   19.493245    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088999    8.649322   19.957635    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905155    2.134035   21.039897    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012058    6.706502   21.060022    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822454    8.677350   19.994854    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254943    4.438716   19.962903    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088084    6.304291   20.827728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.99   +inf  -266.390942    2             
iter:   2  13:10:16  -7.19  -4.38  -266.390893    2             
iter:   3  13:11:21  -6.90  -4.54  -266.390874    2             
iter:   4  13:12:26  -7.03  -4.61  -266.390889    2             
iter:   5  13:13:31  -7.50  -4.73  -266.390881    2             

Converged after 5 iterations.

Dipole moment: (33.597774, 25.742542, -1.055785) |e|*Ang

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

Kinetic:       -609.464204
Potential:     +457.086677
External:        +0.000000
XC:            -124.670007
Entropy (-ST):   -0.539216
Local:          +10.926262
--------------------------
Free energy:   -266.660489
Extrapolated:  -266.390881

Fermi level: -3.19030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46787    0.23534
  0   295     -3.36406    0.21259
  0   296     -3.31499    0.19419
  0   297     -3.21538    0.14059

  1   294     -3.58298    0.24517
  1   295     -3.46962    0.23558
  1   296     -3.42281    0.22773
  1   297     -3.30696    0.19063



Forces in eV/Ang:
  0 Cu   -0.00019    0.00339    0.04741
  1 Cu    0.00363   -0.00504    0.04944
  2 Cu    0.00153   -0.00404    0.03600
  3 Cu   -0.00006   -0.00398    0.05333
  4 Cu   -0.00406    0.02513   -0.01061
  5 Cu   -0.01835    0.01531   -0.06866
  6 Cu   -0.00070    0.00505   -0.03902
  7 Cu    0.02184    0.01022   -0.06161
  8 Cu   -0.00344   -0.01160   -0.01975
  9 Cu    0.00664   -0.00119   -0.01738
 10 Cu    0.01383   -0.00534   -0.02332
 11 Cu    0.01720    0.00181   -0.00127
 12 Cu    0.01379   -0.00626   -0.00223
 13 Cu   -0.03836   -0.00935    0.00149
 14 Cu   -0.01013   -0.00255    0.00404
 15 Cu    0.00606   -0.00750   -0.05421
 16 Cu   -0.00011    0.00825    0.04240
 17 Cu    0.00211    0.00016    0.05072
 18 Cu   -0.00042    0.00640    0.04868
 19 Cu    0.00967   -0.00151    0.03821
 20 Cu   -0.00611    0.00360   -0.02298
 21 Cu   -0.01851    0.03494   -0.02082
 22 Cu   -0.01336    0.02954   -0.01146
 23 Cu    0.01113   -0.00755    0.01211
 24 Cu    0.01441   -0.00452   -0.00089
 25 Cu    0.00634    0.00045   -0.00193
 26 Cu    0.00683   -0.01361   -0.00770
 27 Cu    0.01214   -0.01512    0.00252
 28 Cu    0.00335    0.00604   -0.00737
 29 Cu    0.01179   -0.02476    0.00651
 30 Cu   -0.00000   -0.00166    0.03925
 31 Cu   -0.00202   -0.00119    0.02972
 32 Cu    0.01161    0.04318    0.06086
 33 Cu   -0.00003    0.00766   -0.02236
 34 Cu   -0.00140    0.00395    0.00623
 35 Cu    0.01403    0.00334    0.00412
 36 Cu    0.01105   -0.00826    0.00231
 37 Cu   -0.03493   -0.00830   -0.01681
 38 Cu    0.00226    0.01109    0.04291
 39 Cu   -0.01013   -0.00236    0.03977
 40 Cu   -0.00179    0.01016   -0.04277
 41 Cu    0.00576   -0.03520    0.02485
 42 Cu    0.02241    0.02377   -0.01648
 43 Cu    0.01054    0.00296   -0.00043
 44 Cu    0.01485   -0.00089    0.00227
 45 Cu    0.01749   -0.01592   -0.00858
 46 Cu    0.02808   -0.01623    0.01035
 47 Cu    0.00143   -0.02648   -0.01329
 48 H     0.01150   -0.00367   -0.00550
 49 H    -0.01230   -0.00852    0.02540
 50 H     0.01053   -0.00749    0.00924
 51 H     0.00841    0.05248    0.04409
 52 H    -0.09498   -0.09808   -0.04714
 53 H     0.01523   -0.00058    0.01176
 54 H     0.00700    0.00260    0.00563
 55 H    -0.00550    0.01674   -0.00538
 56 H     0.00720    0.02537    0.00876
 57 H     0.00140    0.03999    0.00618
 58 H     0.00815    0.02216    0.01588
 59 H     0.00940   -0.00433    0.00073
 60 H    -0.00040   -0.00011   -0.02198
 61 H     0.00748   -0.00987    0.00361
 62 H    -0.00097   -0.01056    0.00181
 63 H     0.03791    0.03519    0.02777
 64 H     0.00209    0.05690    0.00048
 65 O     0.00612    0.00642   -0.02137
 66 O     0.04370    0.04222    0.05614
 67 O     0.00840   -0.00364   -0.01382
 68 O     0.00230    0.00391    0.02296
 69 O     0.05333   -0.03900   -0.01389
 70 O    -0.03009    0.00426    0.04288
 71 O     0.01021    0.01807    0.01675
 72 O     0.06056   -0.04207    0.01233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189466    1.511137   14.212136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451494    3.724255   14.203001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735405    1.496743   14.187237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016772    3.725548   14.197390    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332387    4.488286   16.280417    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054356    2.243407   16.327055    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751454    4.484464   16.390303    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476947    2.256765   16.363399    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730185    5.930692   14.226081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019086    8.178002   14.189117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298665    5.950361   14.199170    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588899    8.179187   14.187479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592671    6.719661   16.285779    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312946    8.930619   16.286236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021554    6.712320   16.284953    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296347    1.503074   14.205216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585217    3.719370   14.186564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155791    4.489392   16.264515    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618234    2.252454   16.277168    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160128    5.950173   14.189321    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445018    8.176091   14.184019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734872    8.912248   16.262268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438810    6.706390   16.281539    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172789    8.939019   16.276378    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307120    1.223153   20.070094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162619    2.097426   19.071108    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883954    2.060863   20.871476    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033687    4.195364   19.713486    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810261    2.979100   17.252268    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762193    3.557019   20.073288    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974978    4.725224   19.058930    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535260    1.248368   20.758966    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343329    3.362007   20.048901    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436297    5.841878   20.839150    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689398    6.543581   20.943722    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805410    8.665664   20.059813    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994442    8.747828   19.025670    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589217    7.807756   20.449175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963945    8.444568   18.998326    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684291    5.521067   20.333363    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557802    7.101838   20.555329    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514587    2.114756   19.994425    ( 0.0000,  0.0000,  0.0000)
  66 O      4.010499    4.157874   19.493413    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089081    8.649279   19.957520    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905165    2.134075   21.040068    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011609    6.705963   21.059883    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822185    8.677383   19.995257    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255116    4.438832   19.962997    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088402    6.303674   20.827820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.65   +inf  -266.391484    3             
iter:   2  13:19:29  -6.08  -3.95  -266.391352    2             
iter:   3  13:20:34  -6.76  -4.08  -266.391139    2             
iter:   4  13:21:39  -6.48  -4.45  -266.391105    2             
iter:   5  13:22:45  -7.03  -4.74  -266.391132    2             
iter:   6  13:23:50  -7.48  -4.80  -266.391123    2             

Converged after 6 iterations.

Dipole moment: (33.572901, 25.750058, -1.055929) |e|*Ang

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

Kinetic:       -609.476111
Potential:     +457.095194
External:        +0.000000
XC:            -124.667209
Entropy (-ST):   -0.539209
Local:          +10.926608
--------------------------
Free energy:   -266.660728
Extrapolated:  -266.391123

Fermi level: -3.19027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46773    0.23532
  0   295     -3.36397    0.21258
  0   296     -3.31500    0.19421
  0   297     -3.21534    0.14059

  1   294     -3.58294    0.24517
  1   295     -3.46957    0.23557
  1   296     -3.42274    0.22773
  1   297     -3.30696    0.19065



Forces in eV/Ang:
  0 Cu   -0.00117    0.00382    0.04823
  1 Cu    0.00349   -0.00487    0.05005
  2 Cu    0.00182   -0.00356    0.03697
  3 Cu   -0.00090   -0.00378    0.05391
  4 Cu   -0.00473    0.02534   -0.01102
  5 Cu   -0.01898    0.01510   -0.06912
  6 Cu    0.00022    0.00495   -0.03894
  7 Cu    0.02190    0.01029   -0.06160
  8 Cu   -0.00305   -0.01147   -0.01944
  9 Cu    0.00624   -0.00101   -0.01809
 10 Cu    0.01284   -0.00554   -0.02346
 11 Cu    0.01666    0.00190   -0.00191
 12 Cu    0.01343   -0.00608   -0.00264
 13 Cu   -0.03759   -0.00988    0.00150
 14 Cu   -0.00983   -0.00322    0.00484
 15 Cu    0.00503   -0.00842   -0.05250
 16 Cu    0.00068    0.00774    0.04317
 17 Cu    0.00319   -0.00013    0.05168
 18 Cu   -0.00143    0.00601    0.04954
 19 Cu    0.00930   -0.00166    0.03919
 20 Cu   -0.00561    0.00363   -0.02272
 21 Cu   -0.01904    0.03481   -0.02037
 22 Cu   -0.01219    0.02919   -0.01129
 23 Cu    0.01038   -0.00715    0.01062
 24 Cu    0.01388   -0.00483   -0.00131
 25 Cu    0.00664    0.00041   -0.00239
 26 Cu    0.00735   -0.01334   -0.00795
 27 Cu    0.01214   -0.01428    0.00201
 28 Cu    0.00330    0.00478   -0.00649
 29 Cu    0.01182   -0.02338    0.00741
 30 Cu    0.00069   -0.00110    0.04012
 31 Cu   -0.00106   -0.00099    0.03048
 32 Cu    0.01218    0.04348    0.06072
 33 Cu   -0.00008    0.00782   -0.02303
 34 Cu   -0.00101    0.00372    0.00503
 35 Cu    0.01444    0.00328    0.00286
 36 Cu    0.01108   -0.00871    0.00186
 37 Cu   -0.03248   -0.00884   -0.01723
 38 Cu    0.00249    0.01059    0.04379
 39 Cu   -0.01084   -0.00257    0.04098
 40 Cu   -0.00098    0.00997   -0.04258
 41 Cu    0.00463   -0.03548    0.02548
 42 Cu    0.02192    0.02405   -0.01642
 43 Cu    0.01114    0.00298   -0.00135
 44 Cu    0.01443   -0.00146    0.00147
 45 Cu    0.01660   -0.01607   -0.00642
 46 Cu    0.02750   -0.01521    0.01027
 47 Cu    0.00218   -0.02538   -0.01319
 48 H     0.00970   -0.00053   -0.00594
 49 H    -0.01843   -0.00892    0.00890
 50 H     0.00556   -0.00702    0.01030
 51 H     0.02103    0.05148    0.04109
 52 H    -0.09590   -0.09810   -0.04750
 53 H     0.01796    0.00396    0.01099
 54 H     0.00814    0.00153    0.00853
 55 H    -0.00498    0.01750   -0.00435
 56 H     0.00886    0.02148    0.01244
 57 H     0.01806    0.00524   -0.00265
 58 H     0.01639    0.02118    0.01634
 59 H    -0.00592   -0.00456    0.00196
 60 H    -0.00536   -0.00280    0.01025
 61 H     0.00918   -0.00871    0.00286
 62 H    -0.00181   -0.01156   -0.00392
 63 H     0.02898    0.01611    0.01607
 64 H     0.02815    0.01908    0.01427
 65 O     0.01729    0.00058    0.00181
 66 O     0.02120    0.04707    0.05249
 67 O     0.00399   -0.00361   -0.00440
 68 O     0.00892    0.00059    0.02031
 69 O     0.01572    0.00831   -0.00303
 70 O     0.00249    0.00556   -0.00144
 71 O     0.00681    0.01131    0.01275
 72 O     0.03995    0.03979    0.01189

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   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189372    1.510992   14.211890    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451553    3.724236   14.202780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735548    1.496701   14.187037    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016963    3.725552   14.197372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332473    4.488203   16.280435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053713    2.243462   16.327353    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751272    4.484400   16.390210    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476920    2.256697   16.362735    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730305    5.930619   14.226182    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019233    8.177948   14.189112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298735    5.950353   14.199157    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588960    8.179038   14.187404    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592782    6.719484   16.285813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312907    8.930741   16.286182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021665    6.712063   16.285019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296278    1.503133   14.205337    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585357    3.719405   14.186616    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155873    4.489280   16.264536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617744    2.252353   16.276999    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160257    5.950207   14.189310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445181    8.176078   14.184042    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735036    8.912108   16.262207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439120    6.706205   16.281645    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172760    8.938714   16.276228    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307222    1.223127   20.070063    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162573    2.097349   19.071330    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884062    2.060798   20.871521    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033844    4.195605   19.713590    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810153    2.979186   17.252706    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762488    3.556972   20.073360    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975180    4.725215   19.058940    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535203    1.248540   20.758891    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343455    3.361931   20.048825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436323    5.842080   20.839163    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689481    6.543584   20.943922    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805544    8.665587   20.059834    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994451    8.747799   19.025447    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589349    7.807664   20.449178    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963936    8.444445   18.998347    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684629    5.521360   20.333396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557759    7.102305   20.555290    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514683    2.114823   19.994238    ( 0.0000,  0.0000,  0.0000)
  66 O      4.010980    4.157895   19.493632    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089171    8.649215   19.957404    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905210    2.134111   21.040301    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011152    6.705425   21.059741    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821965    8.677430   19.995614    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255358    4.438956   19.963108    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088763    6.303199   20.827947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:44  -5.68   +inf  -266.391389    2             
iter:   2  13:28:50  -6.47  -4.07  -266.391360    2             
iter:   3  13:29:55  -6.98  -4.23  -266.391275    2             
iter:   4  13:31:00  -6.03  -4.36  -266.391368    2             
iter:   5  13:32:05  -7.21  -4.55  -266.391296    2             
iter:   6  13:33:10  -7.09  -4.72  -266.391278    2             
iter:   7  13:34:15  -7.69  -4.95  -266.391267    2             

Converged after 7 iterations.

Dipole moment: (33.548010, 25.760769, -1.055623) |e|*Ang

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

Kinetic:       -609.330332
Potential:     +456.962244
External:        +0.000000
XC:            -124.680641
Entropy (-ST):   -0.539255
Local:          +10.927090
--------------------------
Free energy:   -266.660895
Extrapolated:  -266.391267

Fermi level: -3.18994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46741    0.23532
  0   295     -3.36365    0.21258
  0   296     -3.31472    0.19423
  0   297     -3.21505    0.14061

  1   294     -3.58263    0.24517
  1   295     -3.46927    0.23558
  1   296     -3.42237    0.22772
  1   297     -3.30664    0.19065



Forces in eV/Ang:
  0 Cu   -0.00048    0.00363    0.04853
  1 Cu    0.00382   -0.00515    0.05014
  2 Cu    0.00162   -0.00363    0.03743
  3 Cu   -0.00061   -0.00396    0.05414
  4 Cu   -0.00390    0.02522   -0.01144
  5 Cu   -0.01865    0.01466   -0.06979
  6 Cu    0.00021    0.00449   -0.03865
  7 Cu    0.02250    0.00999   -0.06175
  8 Cu   -0.00321   -0.01089   -0.01841
  9 Cu    0.00675   -0.00124   -0.01718
 10 Cu    0.01324   -0.00508   -0.02245
 11 Cu    0.01620    0.00112   -0.00082
 12 Cu    0.01220   -0.00651   -0.00381
 13 Cu   -0.03443   -0.00991   -0.00168
 14 Cu   -0.00809   -0.00414    0.00328
 15 Cu    0.00519   -0.00806   -0.05172
 16 Cu    0.00041    0.00800    0.04297
 17 Cu    0.00240   -0.00013    0.05193
 18 Cu   -0.00073    0.00632    0.04963
 19 Cu    0.00963   -0.00157    0.03923
 20 Cu   -0.00592    0.00385   -0.02336
 21 Cu   -0.01903    0.03521   -0.02063
 22 Cu   -0.01240    0.02937   -0.01160
 23 Cu    0.01049   -0.00675    0.00987
 24 Cu    0.01404   -0.00480   -0.00162
 25 Cu    0.00648    0.00026   -0.00216
 26 Cu    0.00633   -0.01239   -0.00774
 27 Cu    0.01157   -0.01411    0.00014
 28 Cu    0.00333    0.00403   -0.00857
 29 Cu    0.01260   -0.02293    0.00518
 30 Cu    0.00021   -0.00128    0.04030
 31 Cu   -0.00169   -0.00112    0.03086
 32 Cu    0.01126    0.04330    0.06047
 33 Cu   -0.00060    0.00766   -0.02364
 34 Cu   -0.00153    0.00340    0.00433
 35 Cu    0.01344    0.00280    0.00261
 36 Cu    0.01027   -0.00860   -0.00015
 37 Cu   -0.03120   -0.00865   -0.01859
 38 Cu    0.00207    0.01081    0.04407
 39 Cu   -0.01040   -0.00241    0.04163
 40 Cu   -0.00094    0.01004   -0.04291
 41 Cu    0.00518   -0.03549    0.02540
 42 Cu    0.02232    0.02465   -0.01668
 43 Cu    0.01117    0.00288   -0.00105
 44 Cu    0.01428   -0.00212    0.00075
 45 Cu    0.01646   -0.01540   -0.00929
 46 Cu    0.02609   -0.01511    0.00824
 47 Cu    0.00184   -0.02393   -0.01487
 48 H     0.00816    0.00232   -0.00672
 49 H    -0.02333   -0.00901   -0.00435
 50 H     0.00170   -0.00628    0.01123
 51 H     0.03203    0.05068    0.03891
 52 H    -0.09725   -0.09833   -0.04882
 53 H     0.02000    0.00783    0.01045
 54 H     0.00893    0.00105    0.01096
 55 H    -0.00490    0.01785   -0.00332
 56 H     0.01112    0.01787    0.01643
 57 H     0.03216   -0.02446   -0.01016
 58 H     0.02457    0.01874    0.01657
 59 H    -0.01920   -0.00471    0.00353
 60 H    -0.00973   -0.00479    0.03588
 61 H     0.01099   -0.00860    0.00221
 62 H    -0.00248   -0.01257   -0.00853
 63 H     0.02275   -0.00059    0.00687
 64 H     0.04954   -0.01248    0.02578
 65 O     0.02380   -0.00233    0.01693
 66 O     0.00622    0.05214    0.05176
 67 O     0.00222   -0.00432    0.00189
 68 O     0.01339   -0.00121    0.01771
 69 O    -0.00909    0.04185    0.00537
 70 O     0.02218    0.00624   -0.03013
 71 O     0.00479    0.00604    0.00938
 72 O     0.02547    0.09194    0.00978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.189367    1.510984   14.211878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451556    3.724235   14.202769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735556    1.496699   14.187027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016972    3.725551   14.197372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332477    4.488199   16.280435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053681    2.243465   16.327367    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751264    4.484395   16.390204    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476918    2.256693   16.362700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730312    5.930616   14.226186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019241    8.177945   14.189112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298738    5.950353   14.199156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588962    8.179031   14.187400    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592788    6.719475   16.285814    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312905    8.930746   16.286178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021672    6.712050   16.285022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296274    1.503136   14.205343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585364    3.719407   14.186618    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155877    4.489274   16.264536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617720    2.252347   16.276989    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160264    5.950209   14.189310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445189    8.176076   14.184043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735044    8.912101   16.262203    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439136    6.706195   16.281650    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172759    8.938699   16.276219    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307226    1.223129   20.070061    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162564    2.097345   19.071325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884063    2.060795   20.871524    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033867    4.195616   19.713592    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810148    2.979192   17.252730    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762507    3.556974   20.073363    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975192    4.725213   19.058943    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535200    1.248550   20.758888    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343464    3.361922   20.048825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436342    5.842054   20.839154    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689496    6.543582   20.943933    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805535    8.665583   20.059837    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994445    8.747795   19.025468    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589358    7.807659   20.449178    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963935    8.444438   18.998343    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684639    5.521355   20.333386    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557784    7.102289   20.555303    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514697    2.114822   19.994248    ( 0.0000,  0.0000,  0.0000)
  66 O      4.010987    4.157901   19.493641    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089172    8.649211   19.957406    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905218    2.134110   21.040311    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011159    6.705436   21.059743    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821979    8.677432   19.995597    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255369    4.438956   19.963109    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088765    6.303242   20.827953    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:05  -6.25   +inf  -266.391370    2             
iter:   2  13:38:10  -7.28  -4.62  -266.391315    2             
iter:   3  13:39:15  -7.59  -4.78  -266.391305    2             

Converged after 3 iterations.

Dipole moment: (33.549901, 25.760563, -1.056049) |e|*Ang

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

Kinetic:       -609.506830
Potential:     +457.120669
External:        +0.000000
XC:            -124.662673
Entropy (-ST):   -0.539248
Local:          +10.927153
--------------------------
Free energy:   -266.660929
Extrapolated:  -266.391305

Fermi level: -3.19031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46790    0.23534
  0   295     -3.36395    0.21256
  0   296     -3.31502    0.19420
  0   297     -3.21538    0.14059

  1   294     -3.58298    0.24517
  1   295     -3.46967    0.23558
  1   296     -3.42282    0.22774
  1   297     -3.30701    0.19065



Forces in eV/Ang:
  0 Cu   -0.00168    0.00410    0.04783
  1 Cu    0.00301   -0.00484    0.04998
  2 Cu    0.00198   -0.00355    0.03631
  3 Cu   -0.00092   -0.00380    0.05401
  4 Cu   -0.00521    0.02518   -0.01083
  5 Cu   -0.01897    0.01556   -0.06881
  6 Cu    0.00023    0.00507   -0.03861
  7 Cu    0.02148    0.01049   -0.06138
  8 Cu   -0.00218   -0.01133   -0.01817
  9 Cu    0.00647   -0.00108   -0.01656
 10 Cu    0.01163   -0.00571   -0.02261
 11 Cu    0.01539    0.00193   -0.00002
 12 Cu    0.01325   -0.00668   -0.00213
 13 Cu   -0.03460   -0.00862   -0.00059
 14 Cu   -0.00896   -0.00312    0.00415
 15 Cu    0.00368   -0.00732   -0.05370
 16 Cu    0.00074    0.00757    0.04310
 17 Cu    0.00373    0.00025    0.05111
 18 Cu   -0.00199    0.00561    0.04935
 19 Cu    0.00909   -0.00152    0.03874
 20 Cu   -0.00523    0.00350   -0.02252
 21 Cu   -0.01903    0.03431   -0.01985
 22 Cu   -0.01196    0.02905   -0.01075
 23 Cu    0.01019   -0.00768    0.01184
 24 Cu    0.01318   -0.00483   -0.00015
 25 Cu    0.00709   -0.00009   -0.00076
 26 Cu    0.00783   -0.01300   -0.00660
 27 Cu    0.01304   -0.01516    0.00196
 28 Cu    0.00430    0.00432   -0.00840
 29 Cu    0.01239   -0.02455    0.00506
 30 Cu    0.00103   -0.00105    0.03956
 31 Cu   -0.00056   -0.00111    0.03003
 32 Cu    0.01263    0.04337    0.06093
 33 Cu    0.00073    0.00773   -0.02289
 34 Cu   -0.00113    0.00355    0.00603
 35 Cu    0.01505    0.00336    0.00391
 36 Cu    0.01053   -0.00818    0.00143
 37 Cu   -0.03195   -0.00788   -0.01645
 38 Cu    0.00301    0.01043    0.04343
 39 Cu   -0.01122   -0.00248    0.04000
 40 Cu   -0.00092    0.01043   -0.04245
 41 Cu    0.00456   -0.03510    0.02603
 42 Cu    0.02190    0.02330   -0.01621
 43 Cu    0.01128    0.00226    0.00098
 44 Cu    0.01438   -0.00115    0.00268
 45 Cu    0.01562   -0.01645   -0.01028
 46 Cu    0.02569   -0.01615    0.00831
 47 Cu    0.00178   -0.02554   -0.01489
 48 H     0.00766    0.00285   -0.00643
 49 H    -0.02241   -0.00871   -0.00345
 50 H     0.00205   -0.00598    0.01102
 51 H     0.03118    0.05018    0.03851
 52 H    -0.09694   -0.09736   -0.04904
 53 H     0.01879    0.00750    0.01039
 54 H     0.00803    0.00132    0.01015
 55 H    -0.00484    0.01722   -0.00320
 56 H     0.01076    0.01809    0.01676
 57 H     0.03018   -0.02228   -0.00969
 58 H     0.02544    0.01907    0.01625
 59 H    -0.01920   -0.00452    0.00296
 60 H    -0.00913   -0.00454    0.03408
 61 H     0.01060   -0.00879    0.00276
 62 H    -0.00235   -0.01230   -0.00822
 63 H     0.02180   -0.00085    0.00664
 64 H     0.04811   -0.01064    0.02531
 65 O     0.02551   -0.00166    0.02094
 66 O     0.00447    0.05455    0.05165
 67 O     0.00572   -0.00353    0.00220
 68 O     0.01476    0.00006    0.01706
 69 O    -0.01433    0.04958    0.00540
 70 O     0.02494    0.00833   -0.03810
 71 O     0.00119    0.00732    0.00871
 72 O     0.01656    0.10242    0.00936

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.189358    1.510969   14.211854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451563    3.724232   14.202746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735569    1.496695   14.187007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016991    3.725551   14.197371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332485    4.488189   16.280437    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053615    2.243471   16.327397    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751246    4.484387   16.390193    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476913    2.256686   16.362630    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730324    5.930608   14.226196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019257    8.177939   14.189111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298747    5.950351   14.199156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588969    8.179016   14.187393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592800    6.719456   16.285816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312901    8.930758   16.286171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021685    6.712023   16.285027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296267    1.503142   14.205355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585379    3.719411   14.186623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155885    4.489262   16.264537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617670    2.252337   16.276970    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160278    5.950212   14.189310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445206    8.176075   14.184046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735059    8.912086   16.262195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439166    6.706175   16.281659    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172756    8.938667   16.276201    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307233    1.223134   20.070056    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162547    2.097336   19.071315    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884065    2.060790   20.871531    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033910    4.195639   19.713596    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810137    2.979206   17.252778    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762544    3.556978   20.073369    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975216    4.725210   19.058950    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535195    1.248569   20.758882    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343483    3.361905   20.048825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436378    5.842004   20.839137    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689525    6.543577   20.943955    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805516    8.665574   20.059842    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994436    8.747786   19.025509    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589377    7.807650   20.449177    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963932    8.444422   18.998333    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684657    5.521343   20.333364    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557832    7.102260   20.555327    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514726    2.114821   19.994270    ( 0.0000,  0.0000,  0.0000)
  66 O      4.010999    4.157913   19.493658    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089177    8.649204   19.957410    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905235    2.134108   21.040330    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011177    6.705465   21.059748    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822011    8.677439   19.995556    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255390    4.438956   19.963112    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088763    6.303333   20.827963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.25   +inf  -266.392670    3             
iter:   2  13:44:14  -5.57  -3.78  -266.392127    2             
iter:   3  13:45:19  -6.36  -3.88  -266.391475    2             
iter:   4  13:46:24  -6.17  -4.62  -266.391328    2             
iter:   5  13:47:29  -6.94  -5.01  -266.391332    2             
iter:   6  13:48:35  -7.86  -5.26  -266.391333    2             

Converged after 6 iterations.

Dipole moment: (33.551014, 25.761775, -1.055655) |e|*Ang

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

Kinetic:       -609.400894
Potential:     +457.025884
External:        +0.000000
XC:            -124.673933
Entropy (-ST):   -0.539253
Local:          +10.927236
--------------------------
Free energy:   -266.660959
Extrapolated:  -266.391333

Fermi level: -3.19004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46752    0.23532
  0   295     -3.36370    0.21256
  0   296     -3.31481    0.19422
  0   297     -3.21513    0.14060

  1   294     -3.58272    0.24517
  1   295     -3.46937    0.23558
  1   296     -3.42250    0.22772
  1   297     -3.30674    0.19065



Forces in eV/Ang:
  0 Cu   -0.00078    0.00375    0.04826
  1 Cu    0.00359   -0.00512    0.05026
  2 Cu    0.00166   -0.00372    0.03684
  3 Cu   -0.00061   -0.00400    0.05401
  4 Cu   -0.00397    0.02529   -0.01141
  5 Cu   -0.01857    0.01484   -0.06964
  6 Cu    0.00002    0.00481   -0.03875
  7 Cu    0.02229    0.01010   -0.06186
  8 Cu   -0.00291   -0.01111   -0.01849
  9 Cu    0.00673   -0.00114   -0.01744
 10 Cu    0.01270   -0.00554   -0.02309
 11 Cu    0.01611    0.00169   -0.00128
 12 Cu    0.01259   -0.00668   -0.00396
 13 Cu   -0.03487   -0.00943   -0.00140
 14 Cu   -0.00839   -0.00409    0.00336
 15 Cu    0.00453   -0.00791   -0.05287
 16 Cu    0.00041    0.00782    0.04332
 17 Cu    0.00282    0.00018    0.05164
 18 Cu   -0.00108    0.00606    0.04964
 19 Cu    0.00944   -0.00141    0.03924
 20 Cu   -0.00587    0.00365   -0.02313
 21 Cu   -0.01883    0.03487   -0.02028
 22 Cu   -0.01261    0.02929   -0.01120
 23 Cu    0.01087   -0.00720    0.01002
 24 Cu    0.01383   -0.00496   -0.00161
 25 Cu    0.00663    0.00004   -0.00222
 26 Cu    0.00672   -0.01276   -0.00782
 27 Cu    0.01195   -0.01439    0.00032
 28 Cu    0.00353    0.00405   -0.00902
 29 Cu    0.01266   -0.02341    0.00418
 30 Cu    0.00046   -0.00121    0.04010
 31 Cu   -0.00145   -0.00123    0.03052
 32 Cu    0.01143    0.04324    0.06051
 33 Cu   -0.00026    0.00776   -0.02351
 34 Cu   -0.00143    0.00347    0.00450
 35 Cu    0.01386    0.00310    0.00260
 36 Cu    0.01033   -0.00887   -0.00027
 37 Cu   -0.03154   -0.00850   -0.01799
 38 Cu    0.00241    0.01069    0.04380
 39 Cu   -0.01062   -0.00233    0.04091
 40 Cu   -0.00101    0.01018   -0.04289
 41 Cu    0.00531   -0.03539    0.02554
 42 Cu    0.02240    0.02421   -0.01662
 43 Cu    0.01102    0.00258   -0.00087
 44 Cu    0.01457   -0.00165    0.00113
 45 Cu    0.01620   -0.01589   -0.01027
 46 Cu    0.02622   -0.01534    0.00752
 47 Cu    0.00192   -0.02445   -0.01529
 48 H     0.00818    0.00195   -0.00647
 49 H    -0.02181   -0.00879   -0.00185
 50 H     0.00230   -0.00611    0.01102
 51 H     0.02996    0.05022    0.03894
 52 H    -0.09706   -0.09784   -0.04928
 53 H     0.01893    0.00755    0.01049
 54 H     0.00815    0.00135    0.01042
 55 H    -0.00490    0.01710   -0.00320
 56 H     0.01063    0.01851    0.01656
 57 H     0.02898   -0.01979   -0.00902
 58 H     0.02271    0.01856    0.01595
 59 H    -0.01676   -0.00444    0.00293
 60 H    -0.00859   -0.00423    0.03060
 61 H     0.01073   -0.00847    0.00246
 62 H    -0.00229   -0.01214   -0.00758
 63 H     0.02365    0.00229    0.00885
 64 H     0.04576   -0.00707    0.02408
 65 O     0.02358   -0.00209    0.01667
 66 O     0.00699    0.05356    0.05215
 67 O     0.00420   -0.00428    0.00131
 68 O     0.01344    0.00015    0.01729
 69 O    -0.00866    0.04190    0.00460
 70 O     0.02056    0.00787   -0.03000
 71 O     0.00272    0.00769    0.01014
 72 O     0.02269    0.09039    0.00961

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   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189344    1.510947   14.211817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451573    3.724229   14.202712    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735590    1.496688   14.186977    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017020    3.725552   14.197370    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332497    4.488175   16.280438    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053516    2.243480   16.327442    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751219    4.484375   16.390177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476906    2.256675   16.362525    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730344    5.930597   14.226211    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019280    8.177930   14.189110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298759    5.950349   14.199155    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588978    8.178993   14.187382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592818    6.719428   16.285819    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312895    8.930774   16.286160    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021705    6.711982   16.285035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296255    1.503151   14.205373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585401    3.719416   14.186631    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155897    4.489243   16.264538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617596    2.252321   16.276941    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160299    5.950217   14.189309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445232    8.176072   14.184049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735083    8.912064   16.262182    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439212    6.706146   16.281673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172752    8.938620   16.276174    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307243    1.223140   20.070049    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162523    2.097324   19.071302    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884068    2.060782   20.871541    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033975    4.195672   19.713602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810120    2.979226   17.252851    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762599    3.556984   20.073378    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975251    4.725206   19.058959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535187    1.248599   20.758874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343510    3.361879   20.048825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436432    5.841930   20.839112    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689567    6.543569   20.943988    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805490    8.665561   20.059850    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994421    8.747774   19.025568    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589404    7.807636   20.449175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963929    8.444399   18.998320    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684686    5.521329   20.333333    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557902    7.102219   20.555362    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514770    2.114820   19.994301    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011019    4.157931   19.493685    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089185    8.649192   19.957415    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905259    2.134107   21.040359    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011201    6.705505   21.059755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822056    8.677450   19.995499    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255421    4.438957   19.963117    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088761    6.303466   20.827978    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:18  -6.09   +inf  -266.391519    2             
iter:   2  13:51:23  -6.91  -4.46  -266.391433    2             
iter:   3  13:52:28  -7.49  -4.55  -266.391412    2             

Converged after 3 iterations.

Dipole moment: (33.553178, 25.763850, -1.055863) |e|*Ang

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

Kinetic:       -609.343835
Potential:     +456.974622
External:        +0.000000
XC:            -124.680173
Entropy (-ST):   -0.539257
Local:          +10.927602
--------------------------
Free energy:   -266.661040
Extrapolated:  -266.391412

Fermi level: -3.19020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46778    0.23534
  0   295     -3.36395    0.21259
  0   296     -3.31494    0.19421
  0   297     -3.21533    0.14062

  1   294     -3.58292    0.24517
  1   295     -3.46959    0.23559
  1   296     -3.42260    0.22771
  1   297     -3.30692    0.19066



Forces in eV/Ang:
  0 Cu   -0.00060    0.00375    0.04804
  1 Cu    0.00369   -0.00503    0.04902
  2 Cu    0.00178   -0.00333    0.03757
  3 Cu   -0.00079   -0.00374    0.05407
  4 Cu   -0.00498    0.02462   -0.01106
  5 Cu   -0.01904    0.01514   -0.06958
  6 Cu    0.00082    0.00387   -0.03846
  7 Cu    0.02203    0.01020   -0.06116
  8 Cu   -0.00289   -0.01065   -0.01945
  9 Cu    0.00717   -0.00141   -0.01642
 10 Cu    0.01364   -0.00422   -0.02154
 11 Cu    0.01537   -0.00013    0.00170
 12 Cu    0.01119   -0.00641   -0.00170
 13 Cu   -0.03331   -0.00925   -0.00240
 14 Cu   -0.00761   -0.00285    0.00309
 15 Cu    0.00641   -0.00679   -0.05186
 16 Cu    0.00065    0.00823    0.04113
 17 Cu    0.00229   -0.00065    0.05131
 18 Cu   -0.00081    0.00638    0.04866
 19 Cu    0.00980   -0.00194    0.03793
 20 Cu   -0.00528    0.00418   -0.02368
 21 Cu   -0.01959    0.03529   -0.02111
 22 Cu   -0.01117    0.02941   -0.01225
 23 Cu    0.00937   -0.00680    0.01173
 24 Cu    0.01395   -0.00428   -0.00041
 25 Cu    0.00679    0.00027   -0.00060
 26 Cu    0.00653   -0.01206   -0.00727
 27 Cu    0.01231   -0.01546    0.00171
 28 Cu    0.00283    0.00437   -0.00839
 29 Cu    0.01247   -0.02441    0.00639
 30 Cu    0.00017   -0.00133    0.03946
 31 Cu   -0.00139   -0.00085    0.03041
 32 Cu    0.01211    0.04341    0.06061
 33 Cu   -0.00001    0.00726   -0.02369
 34 Cu   -0.00244    0.00338    0.00533
 35 Cu    0.01385    0.00251    0.00347
 36 Cu    0.01060   -0.00656    0.00049
 37 Cu   -0.03335   -0.00785   -0.01850
 38 Cu    0.00192    0.01081    0.04357
 39 Cu   -0.01043   -0.00274    0.04147
 40 Cu   -0.00072    0.01024   -0.04288
 41 Cu    0.00447   -0.03519    0.02532
 42 Cu    0.02174    0.02441   -0.01666
 43 Cu    0.01228    0.00284    0.00034
 44 Cu    0.01421   -0.00291    0.00090
 45 Cu    0.01736   -0.01559   -0.01055
 46 Cu    0.02558   -0.01708    0.00956
 47 Cu    0.00134   -0.02556   -0.01482
 48 H     0.00865    0.00135   -0.00598
 49 H    -0.02103   -0.00882    0.00089
 50 H     0.00296   -0.00636    0.01111
 51 H     0.02857    0.05051    0.03937
 52 H    -0.09735   -0.09893   -0.04968
 53 H     0.01898    0.00698    0.01062
 54 H     0.00834    0.00144    0.00996
 55 H    -0.00483    0.01678   -0.00341
 56 H     0.01036    0.01887    0.01638
 57 H     0.02661   -0.01530   -0.00797
 58 H     0.02109    0.01938    0.01597
 59 H    -0.01432   -0.00452    0.00235
 60 H    -0.00734   -0.00407    0.02578
 61 H     0.01030   -0.00847    0.00276
 62 H    -0.00215   -0.01222   -0.00657
 63 H     0.02481    0.00598    0.01042
 64 H     0.04256   -0.00122    0.02232
 65 O     0.02359   -0.00211    0.01712
 66 O     0.00627    0.05537    0.05274
 67 O     0.00533   -0.00485    0.00176
 68 O     0.01320   -0.00008    0.01685
 69 O    -0.00993    0.04355    0.00498
 70 O     0.02127    0.00800   -0.03121
 71 O     0.00324    0.00723    0.00978
 72 O     0.02207    0.09226    0.00896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.189325    1.510917   14.211766    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451587    3.724223   14.202667    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735620    1.496680   14.186937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017059    3.725550   14.197370    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332512    4.488157   16.280442    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053384    2.243494   16.327501    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751183    4.484359   16.390154    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476898    2.256661   16.362383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730369    5.930581   14.226231    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019311    8.177917   14.189110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298775    5.950346   14.199154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588990    8.178962   14.187367    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592842    6.719389   16.285824    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312886    8.930797   16.286145    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021732    6.711928   16.285046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296238    1.503163   14.205398    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585431    3.719423   14.186641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155913    4.489220   16.264538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617494    2.252300   16.276902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160328    5.950223   14.189310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445266    8.176067   14.184053    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735117    8.912035   16.262165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439274    6.706105   16.281693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172746    8.938557   16.276137    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307257    1.223148   20.070040    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162490    2.097306   19.071286    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884073    2.060771   20.871554    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034061    4.195717   19.713610    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810100    2.979255   17.252950    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762673    3.556992   20.073390    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975300    4.725201   19.058972    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535175    1.248637   20.758863    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343547    3.361843   20.048825    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436502    5.841835   20.839080    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689622    6.543559   20.944032    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805458    8.665544   20.059861    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994403    8.747758   19.025641    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589441    7.807618   20.449173    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963924    8.444368   18.998303    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684726    5.521314   20.333294    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557993    7.102170   20.555407    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514827    2.114817   19.994342    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011046    4.157956   19.493722    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089196    8.649176   19.957423    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905292    2.134104   21.040398    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011234    6.705558   21.059765    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822116    8.677464   19.995422    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255464    4.438959   19.963124    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088759    6.303644   20.827998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:20  -5.11   +inf  -266.392632    2             
iter:   2  13:57:25  -6.09  -4.10  -266.391977    2             
iter:   3  13:58:31  -6.55  -4.21  -266.391701    2             
iter:   4  13:59:36  -6.04  -4.62  -266.391466    2             
iter:   5  14:00:41  -6.86  -5.06  -266.391461    2             
iter:   6  14:01:46  -7.87  -5.55  -266.391460    2             

Converged after 6 iterations.

Dipole moment: (33.557181, 25.765351, -1.055750) |e|*Ang

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

Kinetic:       -609.368542
Potential:     +456.997647
External:        +0.000000
XC:            -124.678391
Entropy (-ST):   -0.539256
Local:          +10.927454
--------------------------
Free energy:   -266.661088
Extrapolated:  -266.391460

Fermi level: -3.19012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46763    0.23533
  0   295     -3.36378    0.21256
  0   296     -3.31489    0.19422
  0   297     -3.21522    0.14060

  1   294     -3.58284    0.24517
  1   295     -3.46947    0.23558
  1   296     -3.42255    0.22772
  1   297     -3.30683    0.19066



Forces in eV/Ang:
  0 Cu   -0.00069    0.00373    0.04824
  1 Cu    0.00363   -0.00510    0.04991
  2 Cu    0.00172   -0.00359    0.03711
  3 Cu   -0.00063   -0.00393    0.05404
  4 Cu   -0.00414    0.02518   -0.01152
  5 Cu   -0.01871    0.01480   -0.06983
  6 Cu    0.00035    0.00453   -0.03862
  7 Cu    0.02234    0.01005   -0.06179
  8 Cu   -0.00286   -0.01086   -0.01825
  9 Cu    0.00673   -0.00130   -0.01703
 10 Cu    0.01272   -0.00517   -0.02234
 11 Cu    0.01576    0.00110   -0.00049
 12 Cu    0.01214   -0.00671   -0.00315
 13 Cu   -0.03345   -0.00953   -0.00204
 14 Cu   -0.00789   -0.00408    0.00318
 15 Cu    0.00462   -0.00782   -0.05178
 16 Cu    0.00045    0.00796    0.04270
 17 Cu    0.00260   -0.00009    0.05165
 18 Cu   -0.00092    0.00619    0.04940
 19 Cu    0.00956   -0.00159    0.03893
 20 Cu   -0.00573    0.00375   -0.02337
 21 Cu   -0.01907    0.03507   -0.02057
 22 Cu   -0.01217    0.02933   -0.01151
 23 Cu    0.01034   -0.00691    0.01010
 24 Cu    0.01382   -0.00484   -0.00134
 25 Cu    0.00677    0.00011   -0.00189
 26 Cu    0.00661   -0.01233   -0.00751
 27 Cu    0.01207   -0.01434    0.00066
 28 Cu    0.00379    0.00387   -0.00891
 29 Cu    0.01283   -0.02339    0.00444
 30 Cu    0.00031   -0.00126    0.03994
 31 Cu   -0.00147   -0.00111    0.03055
 32 Cu    0.01149    0.04328    0.06048
 33 Cu   -0.00033    0.00765   -0.02375
 34 Cu   -0.00160    0.00333    0.00446
 35 Cu    0.01376    0.00282    0.00261
 36 Cu    0.01011   -0.00837   -0.00012
 37 Cu   -0.03109   -0.00851   -0.01766
 38 Cu    0.00223    0.01074    0.04382
 39 Cu   -0.01054   -0.00244    0.04123
 40 Cu   -0.00083    0.01015   -0.04292
 41 Cu    0.00507   -0.03544    0.02551
 42 Cu    0.02227    0.02443   -0.01673
 43 Cu    0.01136    0.00267   -0.00058
 44 Cu    0.01421   -0.00215    0.00095
 45 Cu    0.01598   -0.01558   -0.01093
 46 Cu    0.02538   -0.01545    0.00794
 47 Cu    0.00170   -0.02413   -0.01488
 48 H     0.00917    0.00049   -0.00601
 49 H    -0.01949   -0.00858    0.00433
 50 H     0.00391   -0.00635    0.01094
 51 H     0.02622    0.05040    0.04010
 52 H    -0.09763   -0.09832   -0.04977
 53 H     0.01835    0.00646    0.01067
 54 H     0.00802    0.00154    0.00975
 55 H    -0.00492    0.01641   -0.00344
 56 H     0.01017    0.01971    0.01623
 57 H     0.02337   -0.00893   -0.00631
 58 H     0.01868    0.01894    0.01550
 59 H    -0.01093   -0.00430    0.00218
 60 H    -0.00639   -0.00334    0.01850
 61 H     0.01000   -0.00862    0.00282
 62 H    -0.00192   -0.01176   -0.00546
 63 H     0.02719    0.01048    0.01379
 64 H     0.03719    0.00612    0.01960
 65 O     0.02024   -0.00062    0.01059
 66 O     0.01164    0.05343    0.05297
 67 O     0.00545   -0.00461   -0.00100
 68 O     0.01184    0.00125    0.01683
 69 O     0.00078    0.03184    0.00254
 70 O     0.01227    0.00800   -0.01858
 71 O     0.00290    0.00900    0.01079
 72 O     0.02648    0.06998    0.00877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.189300    1.510878   14.211702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451604    3.724217   14.202608    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735657    1.496670   14.186886    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017108    3.725549   14.197369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332531    4.488133   16.280445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053215    2.243510   16.327577    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751137    4.484337   16.390124    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476887    2.256642   16.362202    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730402    5.930562   14.226256    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019352    8.177902   14.189108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298796    5.950343   14.199153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589005    8.178924   14.187348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592873    6.719340   16.285830    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312875    8.930826   16.286126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021766    6.711858   16.285060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296217    1.503179   14.205430    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585469    3.719432   14.186654    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155933    4.489189   16.264539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617365    2.252273   16.276852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160366    5.950232   14.189309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445310    8.176061   14.184058    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735159    8.911997   16.262142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439353    6.706054   16.281718    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172739    8.938476   16.276090    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307277    1.223157   20.070028    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162452    2.097285   19.071273    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884081    2.060757   20.871571    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034166    4.195775   19.713621    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810073    2.979291   17.253076    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762768    3.557000   20.073406    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975361    4.725195   19.058987    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535161    1.248686   20.758848    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343593    3.361799   20.048824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436586    5.841724   20.839041    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689688    6.543546   20.944088    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805422    8.665522   20.059874    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994382    8.747738   19.025723    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589487    7.807595   20.449170    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963918    8.444329   18.998283    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684781    5.521302   20.333248    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558102    7.102120   20.555461    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514898    2.114815   19.994389    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011086    4.157987   19.493769    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089211    8.649155   19.957429    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905333    2.134103   21.040447    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011265    6.705615   21.059775    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822183    8.677483   19.995336    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255518    4.438962   19.963133    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088760    6.303848   20.828024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:03:30  -6.43   +inf  -266.391587    2             
iter:   2  14:04:35  -7.43  -4.69  -266.391553    2             
iter:   3  14:05:40  -7.98  -4.77  -266.391548    2             

Converged after 3 iterations.

Dipole moment: (33.560875, 25.766824, -1.055915) |e|*Ang

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

Kinetic:       -609.395203
Potential:     +457.022046
External:        +0.000000
XC:            -124.676688
Entropy (-ST):   -0.539257
Local:          +10.927926
--------------------------
Free energy:   -266.661176
Extrapolated:  -266.391548

Fermi level: -3.19020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46772    0.23533
  0   295     -3.36379    0.21254
  0   296     -3.31494    0.19421
  0   297     -3.21529    0.14060

  1   294     -3.58291    0.24517
  1   295     -3.46954    0.23558
  1   296     -3.42266    0.22772
  1   297     -3.30693    0.19066



Forces in eV/Ang:
  0 Cu   -0.00100    0.00383    0.04809
  1 Cu    0.00348   -0.00506    0.05030
  2 Cu    0.00162   -0.00377    0.03655
  3 Cu   -0.00075   -0.00394    0.05403
  4 Cu   -0.00415    0.02514   -0.01122
  5 Cu   -0.01856    0.01518   -0.06943
  6 Cu   -0.00002    0.00477   -0.03849
  7 Cu    0.02214    0.01020   -0.06169
  8 Cu   -0.00216   -0.01047   -0.01781
  9 Cu    0.00703   -0.00102   -0.01643
 10 Cu    0.01205   -0.00559   -0.02213
 11 Cu    0.01479    0.00156   -0.00025
 12 Cu    0.01134   -0.00659   -0.00375
 13 Cu   -0.03126   -0.01033   -0.00304
 14 Cu   -0.00766   -0.00326    0.00405
 15 Cu    0.00551   -0.00690   -0.05123
 16 Cu    0.00050    0.00773    0.04330
 17 Cu    0.00312    0.00037    0.05136
 18 Cu   -0.00138    0.00594    0.04949
 19 Cu    0.00938   -0.00135    0.03901
 20 Cu   -0.00567    0.00360   -0.02303
 21 Cu   -0.01875    0.03460   -0.01995
 22 Cu   -0.01250    0.02926   -0.01085
 23 Cu    0.01066   -0.00738    0.01061
 24 Cu    0.01299   -0.00479   -0.00091
 25 Cu    0.00651   -0.00020   -0.00160
 26 Cu    0.00645   -0.01219   -0.00748
 27 Cu    0.01163   -0.01436    0.00070
 28 Cu    0.00239    0.00313   -0.00831
 29 Cu    0.01183   -0.02277    0.00521
 30 Cu    0.00071   -0.00122    0.03999
 31 Cu   -0.00121   -0.00127    0.03029
 32 Cu    0.01150    0.04314    0.06066
 33 Cu    0.00019    0.00769   -0.02350
 34 Cu   -0.00166    0.00315    0.00445
 35 Cu    0.01384    0.00309    0.00249
 36 Cu    0.01057   -0.00796   -0.00031
 37 Cu   -0.03080   -0.00772   -0.01797
 38 Cu    0.00263    0.01061    0.04353
 39 Cu   -0.01088   -0.00234    0.04027
 40 Cu   -0.00114    0.01051   -0.04277
 41 Cu    0.00539   -0.03511    0.02578
 42 Cu    0.02234    0.02374   -0.01659
 43 Cu    0.01086    0.00200    0.00010
 44 Cu    0.01446   -0.00135    0.00157
 45 Cu    0.01651   -0.01626   -0.00916
 46 Cu    0.02587   -0.01537    0.00787
 47 Cu    0.00236   -0.02429   -0.01562
 48 H     0.00995   -0.00056   -0.00541
 49 H    -0.01829   -0.00873    0.00800
 50 H     0.00479   -0.00681    0.01110
 51 H     0.02426    0.05083    0.04067
 52 H    -0.09823   -0.09732   -0.04968
 53 H     0.01858    0.00568    0.01084
 54 H     0.00845    0.00154    0.00912
 55 H    -0.00481    0.01593   -0.00372
 56 H     0.00965    0.02046    0.01587
 57 H     0.02011   -0.00270   -0.00481
 58 H     0.01558    0.02001    0.01548
 59 H    -0.00701   -0.00438    0.00131
 60 H    -0.00465   -0.00307    0.01124
 61 H     0.00945   -0.00841    0.00312
 62 H    -0.00171   -0.01174   -0.00414
 63 H     0.02910    0.01614    0.01635
 64 H     0.03260    0.01460    0.01703
 65 O     0.02002   -0.00118    0.01023
 66 O     0.01069    0.05600    0.05281
 67 O     0.00609   -0.00590   -0.00043
 68 O     0.01110    0.00056    0.01652
 69 O    -0.00010    0.03267    0.00338
 70 O     0.01266    0.00787   -0.01840
 71 O     0.00456    0.00801    0.01067
 72 O     0.02808    0.07066    0.00801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189270    1.510831   14.211623    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451626    3.724209   14.202536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735702    1.496657   14.186823    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017168    3.725548   14.197368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332553    4.488103   16.280450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053008    2.243530   16.327670    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751081    4.484311   16.390088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476873    2.256620   16.361980    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730442    5.930537   14.226287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019401    8.177882   14.189107    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298821    5.950338   14.199151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589024    8.178876   14.187325    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592911    6.719279   16.285837    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312860    8.930860   16.286103    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021808    6.711773   16.285078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296191    1.503197   14.205468    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585516    3.719443   14.186670    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155958    4.489152   16.264539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617206    2.252239   16.276790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160411    5.950241   14.189309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445365    8.176054   14.184064    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735211    8.911950   16.262115    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439451    6.705991   16.281749    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172730    8.938376   16.276032    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307302    1.223166   20.070015    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162407    2.097258   19.071264    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884093    2.060738   20.871592    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034292    4.195846   19.713636    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810041    2.979340   17.253234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762885    3.557009   20.073425    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975438    4.725187   19.059005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535144    1.248746   20.758829    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343649    3.361746   20.048822    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436683    5.841600   20.838996    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689764    6.543531   20.944157    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805387    8.665494   20.059889    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994360    8.747714   19.025808    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589543    7.807566   20.449168    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963912    8.444281   18.998261    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684854    5.521298   20.333197    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558224    7.102076   20.555521    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514982    2.114814   19.994440    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011139    4.158028   19.493827    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089230    8.649127   19.957436    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905381    2.134101   21.040507    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011296    6.705676   21.059786    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822260    8.677506   19.995241    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255588    4.438967   19.963146    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088767    6.304083   20.828054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.51   +inf  -266.392058    2             
iter:   2  14:09:33  -6.42  -4.24  -266.391845    2             
iter:   3  14:10:38  -7.00  -4.34  -266.391718    2             
iter:   4  14:11:43  -6.19  -4.84  -266.391619    2             
iter:   5  14:12:48  -8.14  -5.35  -266.391620    2             

Converged after 5 iterations.

Dipole moment: (33.565498, 25.770586, -1.055977) |e|*Ang

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

Kinetic:       -609.361809
Potential:     +456.992950
External:        +0.000000
XC:            -124.680871
Entropy (-ST):   -0.539261
Local:          +10.927740
--------------------------
Free energy:   -266.661250
Extrapolated:  -266.391620

Fermi level: -3.19023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46775    0.23533
  0   295     -3.36383    0.21254
  0   296     -3.31499    0.19422
  0   297     -3.21532    0.14060

  1   294     -3.58297    0.24517
  1   295     -3.46960    0.23558
  1   296     -3.42265    0.22772
  1   297     -3.30697    0.19067



Forces in eV/Ang:
  0 Cu   -0.00071    0.00372    0.04836
  1 Cu    0.00365   -0.00512    0.05011
  2 Cu    0.00168   -0.00367    0.03711
  3 Cu   -0.00066   -0.00396    0.05404
  4 Cu   -0.00389    0.02527   -0.01177
  5 Cu   -0.01867    0.01463   -0.07001
  6 Cu    0.00041    0.00455   -0.03857
  7 Cu    0.02252    0.00993   -0.06191
  8 Cu   -0.00263   -0.01059   -0.01685
  9 Cu    0.00660   -0.00132   -0.01636
 10 Cu    0.01203   -0.00539   -0.02166
 11 Cu    0.01527    0.00116   -0.00041
 12 Cu    0.01200   -0.00699   -0.00275
 13 Cu   -0.03085   -0.01005   -0.00266
 14 Cu   -0.00737   -0.00437    0.00371
 15 Cu    0.00396   -0.00793   -0.04988
 16 Cu    0.00045    0.00793    0.04302
 17 Cu    0.00269    0.00002    0.05173
 18 Cu   -0.00098    0.00618    0.04959
 19 Cu    0.00953   -0.00152    0.03918
 20 Cu   -0.00574    0.00365   -0.02342
 21 Cu   -0.01898    0.03506   -0.02043
 22 Cu   -0.01222    0.02933   -0.01132
 23 Cu    0.01028   -0.00667    0.00953
 24 Cu    0.01344   -0.00494   -0.00132
 25 Cu    0.00683   -0.00001   -0.00181
 26 Cu    0.00652   -0.01179   -0.00699
 27 Cu    0.01200   -0.01368    0.00092
 28 Cu    0.00438    0.00327   -0.00850
 29 Cu    0.01304   -0.02268    0.00419
 30 Cu    0.00038   -0.00126    0.04009
 31 Cu   -0.00147   -0.00117    0.03060
 32 Cu    0.01125    0.04319    0.06044
 33 Cu   -0.00042    0.00773   -0.02401
 34 Cu   -0.00125    0.00296    0.00415
 35 Cu    0.01364    0.00267    0.00245
 36 Cu    0.00965   -0.00870    0.00024
 37 Cu   -0.02924   -0.00855   -0.01633
 38 Cu    0.00229    0.01075    0.04387
 39 Cu   -0.01059   -0.00238    0.04122
 40 Cu   -0.00077    0.01019   -0.04290
 41 Cu    0.00518   -0.03550    0.02564
 42 Cu    0.02236    0.02458   -0.01684
 43 Cu    0.01108    0.00251   -0.00034
 44 Cu    0.01385   -0.00205    0.00118
 45 Cu    0.01507   -0.01522   -0.01077
 46 Cu    0.02420   -0.01470    0.00766
 47 Cu    0.00176   -0.02290   -0.01425
 48 H     0.01054   -0.00144   -0.00544
 49 H    -0.01641   -0.00833    0.01239
 50 H     0.00607   -0.00673    0.01087
 51 H     0.02119    0.05069    0.04172
 52 H    -0.09863   -0.09812   -0.05022
 53 H     0.01767    0.00492    0.01090
 54 H     0.00797    0.00172    0.00883
 55 H    -0.00492    0.01548   -0.00376
 56 H     0.00949    0.02156    0.01573
 57 H     0.01584    0.00567   -0.00264
 58 H     0.01318    0.01949    0.01491
 59 H    -0.00319   -0.00411    0.00115
 60 H    -0.00350   -0.00215    0.00233
 61 H     0.00898   -0.00883    0.00333
 62 H    -0.00141   -0.01124   -0.00268
 63 H     0.03192    0.02140    0.02037
 64 H     0.02573    0.02388    0.01357
 65 O     0.01577    0.00122    0.00227
 66 O     0.01786    0.05344    0.05363
 67 O     0.00708   -0.00517   -0.00415
 68 O     0.00940    0.00248    0.01610
 69 O     0.01354    0.01815    0.00005
 70 O     0.00118    0.00795   -0.00313
 71 O     0.00383    0.01024    0.01152
 72 O     0.03254    0.04235    0.00755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189233    1.510775   14.211529    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451652    3.724199   14.202450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735756    1.496641   14.186748    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017240    3.725546   14.197366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332580    4.488067   16.280455    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052760    2.243553   16.327783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751013    4.484279   16.390044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476855    2.256593   16.361712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730492    5.930508   14.226323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019460    8.177858   14.189105    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298853    5.950332   14.199149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589046    8.178819   14.187296    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592957    6.719207   16.285846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312843    8.930902   16.286075    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021859    6.711670   16.285098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296159    1.503220   14.205514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585572    3.719457   14.186688    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155988    4.489106   16.264540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617016    2.252198   16.276717    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160466    5.950253   14.189309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445430    8.176045   14.184072    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735272    8.911894   16.262081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439568    6.705915   16.281785    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172719    8.938257   16.275962    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307335    1.223174   20.070000    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162358    2.097226   19.071265    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884110    2.060716   20.871618    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034438    4.195932   19.713656    ( 0.0000,  0.0000,  0.0000)
  52 H      3.810001    2.979400   17.253425    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763026    3.557018   20.073449    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975531    4.725177   19.059025    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535122    1.248817   20.758806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343717    3.361684   20.048819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436789    5.841471   20.838948    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689847    6.543512   20.944240    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805355    8.665461   20.059905    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994337    8.747687   19.025887    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589610    7.807530   20.449165    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963905    8.444223   18.998240    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684949    5.521311   20.333145    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558355    7.102049   20.555585    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515077    2.114815   19.994488    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011215    4.158075   19.493898    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089257    8.649093   19.957439    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905435    2.134102   21.040579    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011312    6.705726   21.059795    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822335    8.677534   19.995151    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255673    4.438975   19.963163    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088785    6.304320   20.828089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -6.75   +inf  -266.391733    2             
iter:   2  14:15:36  -7.00  -4.45  -266.391741    2             
iter:   3  14:16:41  -7.87  -4.54  -266.391710    2             

Converged after 3 iterations.

Dipole moment: (33.568723, 25.773735, -1.055741) |e|*Ang

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

Kinetic:       -609.388596
Potential:     +457.017922
External:        +0.000000
XC:            -124.679487
Entropy (-ST):   -0.539260
Local:          +10.928081
--------------------------
Free energy:   -266.661340
Extrapolated:  -266.391710

Fermi level: -3.19016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46767    0.23533
  0   295     -3.36375    0.21254
  0   296     -3.31493    0.19423
  0   297     -3.21527    0.14061

  1   294     -3.58292    0.24517
  1   295     -3.46952    0.23558
  1   296     -3.42256    0.22771
  1   297     -3.30692    0.19067



Forces in eV/Ang:
  0 Cu   -0.00078    0.00386    0.04783
  1 Cu    0.00349   -0.00505    0.04957
  2 Cu    0.00171   -0.00352    0.03689
  3 Cu   -0.00069   -0.00383    0.05397
  4 Cu   -0.00440    0.02490   -0.01147
  5 Cu   -0.01865    0.01528   -0.06993
  6 Cu    0.00042    0.00434   -0.03835
  7 Cu    0.02213    0.01020   -0.06174
  8 Cu   -0.00180   -0.00966   -0.01844
  9 Cu    0.00728   -0.00105   -0.01654
 10 Cu    0.01214   -0.00485   -0.02189
 11 Cu    0.01395    0.00072    0.00035
 12 Cu    0.00989   -0.00612   -0.00418
 13 Cu   -0.02895   -0.01077   -0.00545
 14 Cu   -0.00658   -0.00281    0.00317
 15 Cu    0.00697   -0.00615   -0.05022
 16 Cu    0.00050    0.00794    0.04218
 17 Cu    0.00267   -0.00008    0.05122
 18 Cu   -0.00109    0.00605    0.04894
 19 Cu    0.00961   -0.00163    0.03831
 20 Cu   -0.00551    0.00368   -0.02366
 21 Cu   -0.01912    0.03481   -0.02047
 22 Cu   -0.01182    0.02929   -0.01129
 23 Cu    0.00989   -0.00713    0.01017
 24 Cu    0.01276   -0.00464   -0.00111
 25 Cu    0.00653   -0.00032   -0.00160
 26 Cu    0.00604   -0.01159   -0.00798
 27 Cu    0.01134   -0.01450   -0.00005
 28 Cu    0.00145    0.00214   -0.00906
 29 Cu    0.01159   -0.02237    0.00516
 30 Cu    0.00041   -0.00130    0.03951
 31 Cu   -0.00128   -0.00107    0.03017
 32 Cu    0.01157    0.04325    0.06051
 33 Cu    0.00024    0.00755   -0.02392
 34 Cu   -0.00226    0.00300    0.00338
 35 Cu    0.01354    0.00285    0.00157
 36 Cu    0.01065   -0.00658   -0.00182
 37 Cu   -0.03029   -0.00735   -0.01952
 38 Cu    0.00234    0.01065    0.04345
 39 Cu   -0.01065   -0.00252    0.04061
 40 Cu   -0.00087    0.01047   -0.04294
 41 Cu    0.00515   -0.03517    0.02561
 42 Cu    0.02219    0.02393   -0.01677
 43 Cu    0.01141    0.00184   -0.00024
 44 Cu    0.01407   -0.00222    0.00041
 45 Cu    0.01686   -0.01626   -0.01037
 46 Cu    0.02519   -0.01579    0.00760
 47 Cu    0.00258   -0.02419   -0.01653
 48 H     0.01141   -0.00271   -0.00478
 49 H    -0.01533   -0.00843    0.01615
 50 H     0.00700   -0.00723    0.01106
 51 H     0.01906    0.05117    0.04240
 52 H    -0.09940   -0.09796   -0.05060
 53 H     0.01791    0.00415    0.01111
 54 H     0.00848    0.00183    0.00825
 55 H    -0.00481    0.01490   -0.00397
 56 H     0.00890    0.02270    0.01530
 57 H     0.01246    0.01231   -0.00101
 58 H     0.00960    0.02041    0.01475
 59 H     0.00108   -0.00423    0.00040
 60 H    -0.00177   -0.00195   -0.00509
 61 H     0.00841   -0.00865    0.00358
 62 H    -0.00117   -0.01135   -0.00122
 63 H     0.03411    0.02737    0.02323
 64 H     0.02076    0.03277    0.01070
 65 O     0.01459    0.00061    0.00081
 66 O     0.01778    0.05590    0.05384
 67 O     0.00697   -0.00685   -0.00359
 68 O     0.00827    0.00155    0.01597
 69 O     0.01500    0.01646    0.00065
 70 O     0.00005    0.00724    0.00032
 71 O     0.00620    0.00933    0.01163
 72 O     0.03633    0.03830    0.00654

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.189187    1.510702   14.211407    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451686    3.724186   14.202337    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735826    1.496621   14.186651    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017332    3.725544   14.197365    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332612    4.488021   16.280461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052443    2.243583   16.327925    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750927    4.484238   16.389986    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476835    2.256560   16.361367    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730555    5.930471   14.226370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019535    8.177827   14.189102    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298893    5.950324   14.199145    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589074    8.178746   14.187259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593015    6.719112   16.285856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312817    8.930953   16.286038    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021924    6.711539   16.285124    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296117    1.503248   14.205572    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585644    3.719474   14.186711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156027    4.489048   16.264537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616770    2.252147   16.276619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160537    5.950267   14.189308    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445515    8.176033   14.184081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735353    8.911821   16.262038    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439719    6.705817   16.281831    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172706    8.938103   16.275869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307380    1.223179   20.069982    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162300    2.097186   19.071283    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884137    2.060686   20.871650    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034616    4.196043   19.713684    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809951    2.979481   17.253675    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763207    3.557026   20.073480    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975652    4.725165   19.059049    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535094    1.248906   20.758775    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343803    3.361606   20.048814    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436911    5.841333   20.838892    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689942    6.543489   20.944346    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805331    8.665419   20.059924    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994313    8.747654   19.025958    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589695    7.807484   20.449163    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963896    8.444149   18.998217    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685082    5.521349   20.333090    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558502    7.102049   20.555656    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515191    2.114819   19.994536    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011322    4.158137   19.493991    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089293    8.649046   19.957439    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905500    2.134104   21.040671    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011310    6.705766   21.059803    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822412    8.677570   19.995063    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255788    4.438987   19.963186    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088821    6.304578   20.828131    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:30  -6.42   +inf  -266.391858    2             
iter:   2  14:20:35  -6.97  -4.42  -266.391818    2             
iter:   3  14:21:40  -7.71  -4.56  -266.391809    2             

Converged after 3 iterations.

Dipole moment: (33.572741, 25.779093, -1.056496) |e|*Ang

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

Kinetic:       -609.325880
Potential:     +456.961958
External:        +0.000000
XC:            -124.686492
Entropy (-ST):   -0.539272
Local:          +10.928241
--------------------------
Free energy:   -266.661445
Extrapolated:  -266.391809

Fermi level: -3.19044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46801    0.23534
  0   295     -3.36393    0.21251
  0   296     -3.31519    0.19422
  0   297     -3.21550    0.14058

  1   294     -3.58322    0.24517
  1   295     -3.46985    0.23559
  1   296     -3.42284    0.22771
  1   297     -3.30720    0.19068



Forces in eV/Ang:
  0 Cu   -0.00069    0.00341    0.04885
  1 Cu    0.00385   -0.00518    0.05078
  2 Cu    0.00153   -0.00402    0.03712
  3 Cu   -0.00070   -0.00410    0.05408
  4 Cu   -0.00310    0.02560   -0.01248
  5 Cu   -0.01870    0.01394   -0.07028
  6 Cu    0.00050    0.00480   -0.03868
  7 Cu    0.02310    0.00938   -0.06242
  8 Cu   -0.00279   -0.01059   -0.01298
  9 Cu    0.00550   -0.00198   -0.01484
 10 Cu    0.01019   -0.00614   -0.01996
 11 Cu    0.01512    0.00124   -0.00078
 12 Cu    0.01335   -0.00843   -0.00121
 13 Cu   -0.02533   -0.01172   -0.00251
 14 Cu   -0.00707   -0.00592    0.00522
 15 Cu    0.00087   -0.00904   -0.04488
 16 Cu    0.00038    0.00792    0.04414
 17 Cu    0.00284    0.00033    0.05233
 18 Cu   -0.00095    0.00641    0.05026
 19 Cu    0.00944   -0.00129    0.04020
 20 Cu   -0.00582    0.00332   -0.02333
 21 Cu   -0.01851    0.03537   -0.02046
 22 Cu   -0.01274    0.02962   -0.01108
 23 Cu    0.01026   -0.00589    0.00790
 24 Cu    0.01328   -0.00508   -0.00189
 25 Cu    0.00743    0.00015   -0.00233
 26 Cu    0.00676   -0.01041   -0.00531
 27 Cu    0.01242   -0.01150    0.00194
 28 Cu    0.00749    0.00332   -0.00660
 29 Cu    0.01415   -0.02090    0.00407
 30 Cu    0.00050   -0.00135    0.04064
 31 Cu   -0.00165   -0.00141    0.03084
 32 Cu    0.01064    0.04273    0.06037
 33 Cu   -0.00099    0.00789   -0.02451
 34 Cu    0.00052    0.00212    0.00428
 35 Cu    0.01355    0.00192    0.00291
 36 Cu    0.00789   -0.01057    0.00212
 37 Cu   -0.02475   -0.00941   -0.01233
 38 Cu    0.00233    0.01096    0.04416
 39 Cu   -0.01068   -0.00214    0.04141
 40 Cu   -0.00090    0.01028   -0.04291
 41 Cu    0.00561   -0.03573    0.02565
 42 Cu    0.02262    0.02522   -0.01734
 43 Cu    0.00985    0.00275    0.00016
 44 Cu    0.01216   -0.00123    0.00191
 45 Cu    0.01219   -0.01346   -0.00956
 46 Cu    0.02069   -0.01223    0.00795
 47 Cu    0.00103   -0.01940   -0.01172
 48 H     0.01193   -0.00306   -0.00497
 49 H    -0.01346   -0.00814    0.02014
 50 H     0.00833   -0.00719    0.01096
 51 H     0.01601    0.05116    0.04371
 52 H    -0.10062   -0.09811   -0.05061
 53 H     0.01724    0.00299    0.01112
 54 H     0.00824    0.00177    0.00777
 55 H    -0.00489    0.01461   -0.00406
 56 H     0.00886    0.02369    0.01537
 57 H     0.00821    0.02067    0.00115
 58 H     0.00820    0.02022    0.01453
 59 H     0.00397   -0.00392    0.00013
 60 H    -0.00075   -0.00100   -0.01340
 61 H     0.00791   -0.00925    0.00393
 62 H    -0.00089   -0.01081   -0.00008
 63 H     0.03662    0.03188    0.02664
 64 H     0.01454    0.04181    0.00762
 65 O     0.01137    0.00319   -0.00601
 66 O     0.02348    0.05449    0.05507
 67 O     0.00954   -0.00640   -0.00734
 68 O     0.00620    0.00338    0.01477
 69 O     0.02550    0.00559   -0.00142
 70 O    -0.00973    0.00744    0.01159
 71 O     0.00649    0.01003    0.01153
 72 O     0.03956    0.01542    0.00566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189129    1.510612   14.211262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451727    3.724169   14.202200    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735910    1.496595   14.186534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017446    3.725540   14.197363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332655    4.487960   16.280471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052058    2.243617   16.328104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750821    4.484183   16.389916    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476803    2.256515   16.360946    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730634    5.930426   14.226424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019630    8.177788   14.189097    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298944    5.950314   14.199140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589110    8.178657   14.187216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593088    6.719000   16.285870    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312792    8.931018   16.285996    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022008    6.711378   16.285156    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296068    1.503282   14.205644    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585734    3.719494   14.186739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156072    4.488971   16.264538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616473    2.252080   16.276506    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160624    5.950285   14.189308    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445617    8.176020   14.184093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735447    8.911733   16.261984    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439899    6.705699   16.281889    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172687    8.937918   16.275759    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307440    1.223182   20.069961    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162236    2.097135   19.071325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884177    2.060648   20.871691    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034826    4.196181   19.713722    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809888    2.979585   17.253987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763432    3.557032   20.073520    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975803    4.725150   19.059076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535060    1.249016   20.758736    ( 0.0000,  0.0000,  0.0000)
  56 H      4.343909    3.361513   20.048805    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437045    5.841197   20.838831    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690048    6.543460   20.944477    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805318    8.665366   20.059946    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994290    8.747616   19.026006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589799    7.807425   20.449161    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963887    8.444059   18.998195    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685259    5.521423   20.333038    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558657    7.102093   20.555729    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515322    2.114830   19.994572    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011473    4.158213   19.494109    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089343    8.648986   19.957429    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905575    2.134109   21.040783    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011274    6.705779   21.059807    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822479    8.677614   19.994995    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255935    4.439004   19.963216    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088882    6.304824   20.828179    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.60   +inf  -266.392606    2             
iter:   2  14:25:34  -5.78  -3.85  -266.392380    2             
iter:   3  14:26:39  -6.54  -3.99  -266.391980    2             
iter:   4  14:27:44  -6.48  -4.52  -266.391925    2             
iter:   5  14:28:49  -7.51  -4.94  -266.391929    2             

Converged after 5 iterations.

Dipole moment: (33.574217, 25.784226, -1.056330) |e|*Ang

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

Kinetic:       -609.373769
Potential:     +457.006649
External:        +0.000000
XC:            -124.682954
Entropy (-ST):   -0.539269
Local:          +10.927779
--------------------------
Free energy:   -266.661564
Extrapolated:  -266.391929

Fermi level: -3.19035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46790    0.23533
  0   295     -3.36381    0.21250
  0   296     -3.31511    0.19422
  0   297     -3.21542    0.14059

  1   294     -3.58315    0.24517
  1   295     -3.46975    0.23559
  1   296     -3.42274    0.22771
  1   297     -3.30714    0.19069



Forces in eV/Ang:
  0 Cu   -0.00085    0.00369    0.04865
  1 Cu    0.00355   -0.00499    0.05064
  2 Cu    0.00162   -0.00380    0.03730
  3 Cu   -0.00073   -0.00382    0.05445
  4 Cu   -0.00362    0.02536   -0.01178
  5 Cu   -0.01861    0.01468   -0.06997
  6 Cu    0.00052    0.00468   -0.03780
  7 Cu    0.02273    0.00987   -0.06170
  8 Cu   -0.00192   -0.00965   -0.01504
  9 Cu    0.00657   -0.00145   -0.01520
 10 Cu    0.01077   -0.00534   -0.02024
 11 Cu    0.01391    0.00095    0.00009
 12 Cu    0.01055   -0.00680   -0.00313
 13 Cu   -0.02578   -0.01186   -0.00498
 14 Cu   -0.00606   -0.00400    0.00463
 15 Cu    0.00421   -0.00763   -0.04636
 16 Cu    0.00048    0.00797    0.04368
 17 Cu    0.00288    0.00010    0.05210
 18 Cu   -0.00117    0.00615    0.04997
 19 Cu    0.00955   -0.00155    0.03958
 20 Cu   -0.00556    0.00329   -0.02321
 21 Cu   -0.01874    0.03487   -0.01985
 22 Cu   -0.01224    0.02933   -0.01059
 23 Cu    0.01006   -0.00660    0.00904
 24 Cu    0.01269   -0.00500   -0.00092
 25 Cu    0.00702   -0.00046   -0.00160
 26 Cu    0.00616   -0.01070   -0.00625
 27 Cu    0.01140   -0.01265    0.00084
 28 Cu    0.00344    0.00117   -0.00744
 29 Cu    0.01252   -0.02050    0.00518
 30 Cu    0.00057   -0.00138    0.04039
 31 Cu   -0.00132   -0.00113    0.03091
 32 Cu    0.01093    0.04300    0.06076
 33 Cu   -0.00033    0.00788   -0.02411
 34 Cu   -0.00107    0.00241    0.00336
 35 Cu    0.01330    0.00240    0.00182
 36 Cu    0.00955   -0.00816   -0.00038
 37 Cu   -0.02612   -0.00839   -0.01620
 38 Cu    0.00245    0.01080    0.04416
 39 Cu   -0.01081   -0.00245    0.04112
 40 Cu   -0.00085    0.01033   -0.04256
 41 Cu    0.00546   -0.03556    0.02618
 42 Cu    0.02250    0.02444   -0.01673
 43 Cu    0.01063    0.00181    0.00040
 44 Cu    0.01306   -0.00199    0.00135
 45 Cu    0.01461   -0.01544   -0.00934
 46 Cu    0.02300   -0.01369    0.00792
 47 Cu    0.00254   -0.02142   -0.01403
 48 H     0.01255   -0.00436   -0.00458
 49 H    -0.01258   -0.00787    0.02259
 50 H     0.00902   -0.00743    0.01092
 51 H     0.01370    0.05101    0.04437
 52 H    -0.10114   -0.09822   -0.05170
 53 H     0.01668    0.00260    0.01114
 54 H     0.00815    0.00197    0.00759
 55 H    -0.00479    0.01369   -0.00405
 56 H     0.00816    0.02563    0.01495
 57 H     0.00512    0.02663    0.00273
 58 H     0.00495    0.02027    0.01369
 59 H     0.00752   -0.00382   -0.00019
 60 H     0.00026   -0.00072   -0.01914
 61 H     0.00724   -0.00919    0.00406
 62 H    -0.00062   -0.01060    0.00114
 63 H     0.03827    0.03624    0.02957
 64 H     0.00975    0.04848    0.00486
 65 O     0.00830    0.00319   -0.01032
 66 O     0.02803    0.05219    0.05361
 67 O     0.00753   -0.00613   -0.00890
 68 O     0.00546    0.00367    0.01430
 69 O     0.03465   -0.00442   -0.00343
 70 O    -0.01519    0.00666    0.02173
 71 O     0.00666    0.01157    0.01212
 72 O     0.04482   -0.00124    0.00549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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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     1.189059    1.510504   14.211090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451777    3.724149   14.202035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736009    1.496563   14.186394    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017583    3.725536   14.197360    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332704    4.487887   16.280483    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051597    2.243657   16.328318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750694    4.484116   16.389832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476763    2.256461   16.360441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730729    5.930371   14.226488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.177740   14.189092    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299007    5.950301   14.199135    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589152    8.178551   14.187165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593176    6.718864   16.285888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312761    8.931093   16.285945    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022109    6.711187   16.285195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296009    1.503323   14.205730    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585843    3.719518   14.186772    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156125    4.488879   16.264539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616118    2.251999   16.276370    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160728    5.950307   14.189309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445740    8.176003   14.184108    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735560    8.911627   16.261921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440117    6.705559   16.281959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172667    8.937697   16.275626    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307516    1.223179   20.069936    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162167    2.097075   19.071396    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884230    2.060601   20.871739    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035065    4.196348   19.713772    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809809    2.979714   17.254366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763704    3.557034   20.073568    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975987    4.725133   19.059107    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535018    1.249145   20.758689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344036    3.361406   20.048794    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437185    5.841072   20.838768    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690161    6.543425   20.944633    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805324    8.665303   20.059969    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994269    8.747572   19.026022    ( 0.0000,  0.0000,  0.0000)
  61 H      0.589922    7.807353   20.449160    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963878    8.443950   18.998176    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685487    5.521541   20.332992    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558812    7.102195   20.555800    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515464    2.114847   19.994589    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011679    4.158300   19.494251    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089405    8.648911   19.957407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905658    2.134120   21.040916    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011186    6.705746   21.059803    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822524    8.677666   19.994963    ( 0.0000,  0.0000,  0.0000)
  71 O      1.256117    4.439028   19.963254    ( 0.0000,  0.0000,  0.0000)
  72 O      5.088978    6.305028   20.828235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.76   +inf  -266.392620    2             
iter:   2  14:32:42  -5.78  -3.88  -266.392483    2             
iter:   3  14:33:48  -6.64  -3.98  -266.392093    2             
iter:   4  14:34:53  -6.91  -4.85  -266.392068    2             
iter:   5  14:35:58  -7.83  -5.09  -266.392072    2             

Converged after 5 iterations.

Dipole moment: (33.572973, 25.791586, -1.056357) |e|*Ang

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

Kinetic:       -609.351260
Potential:     +456.987123
External:        +0.000000
XC:            -124.686064
Entropy (-ST):   -0.539280
Local:          +10.927769
--------------------------
Free energy:   -266.661712
Extrapolated:  -266.392072

Fermi level: -3.19040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46796    0.23534
  0   295     -3.36382    0.21249
  0   296     -3.31516    0.19422
  0   297     -3.21547    0.14059

  1   294     -3.58324    0.24518
  1   295     -3.46983    0.23559
  1   296     -3.42275    0.22770
  1   297     -3.30722    0.19070



Forces in eV/Ang:
  0 Cu   -0.00067    0.00365    0.04856
  1 Cu    0.00367   -0.00503    0.05039
  2 Cu    0.00166   -0.00374    0.03726
  3 Cu   -0.00065   -0.00386    0.05416
  4 Cu   -0.00329    0.02553   -0.01251
  5 Cu   -0.01855    0.01430   -0.07058
  6 Cu    0.00071    0.00460   -0.03810
  7 Cu    0.02299    0.00961   -0.06221
  8 Cu   -0.00174   -0.00928   -0.01342
  9 Cu    0.00637   -0.00148   -0.01454
 10 Cu    0.01004   -0.00545   -0.01945
 11 Cu    0.01333    0.00086    0.00033
 12 Cu    0.01058   -0.00739   -0.00226
 13 Cu   -0.02243   -0.01213   -0.00572
 14 Cu   -0.00538   -0.00473    0.00491
 15 Cu    0.00319   -0.00768   -0.04360
 16 Cu    0.00037    0.00794    0.04342
 17 Cu    0.00268   -0.00000    0.05204
 18 Cu   -0.00094    0.00625    0.04989
 19 Cu    0.00953   -0.00159    0.03959
 20 Cu   -0.00573    0.00319   -0.02366
 21 Cu   -0.01886    0.03511   -0.02019
 22 Cu   -0.01210    0.02939   -0.01083
 23 Cu    0.00974   -0.00614    0.00790
 24 Cu    0.01231   -0.00523   -0.00142
 25 Cu    0.00712   -0.00048   -0.00175
 26 Cu    0.00609   -0.01005   -0.00575
 27 Cu    0.01159   -0.01211    0.00100
 28 Cu    0.00479    0.00092   -0.00724
 29 Cu    0.01314   -0.02017    0.00448
 30 Cu    0.00036   -0.00132    0.04024
 31 Cu   -0.00151   -0.00112    0.03074
 32 Cu    0.01057    0.04294    0.06040
 33 Cu   -0.00058    0.00797   -0.02479
 34 Cu   -0.00065    0.00202    0.00287
 35 Cu    0.01314    0.00214    0.00170
 36 Cu    0.00861   -0.00865    0.00006
 37 Cu   -0.02400   -0.00833   -0.01458
 38 Cu    0.00232    0.01081    0.04409
 39 Cu   -0.01061   -0.00242    0.04139
 40 Cu   -0.00052    0.01023   -0.04271
 41 Cu    0.00550   -0.03581    0.02608
 42 Cu    0.02267    0.02494   -0.01713
 43 Cu    0.01058    0.00184    0.00041
 44 Cu    0.01247   -0.00226    0.00111
 45 Cu    0.01313   -0.01449   -0.01000
 46 Cu    0.02093   -0.01300    0.00747
 47 Cu    0.00224   -0.01974   -0.01344
 48 H     0.01280   -0.00441   -0.00450
 49 H    -0.01204   -0.00763    0.02400
 50 H     0.00964   -0.00751    0.01105
 51 H     0.01210    0.05109    0.04525
 52 H    -0.10228   -0.09832   -0.05248
 53 H     0.01644    0.00185    0.01114
 54 H     0.00830    0.00197    0.00721
 55 H    -0.00473    0.01327   -0.00398
 56 H     0.00800    0.02693    0.01509
 57 H     0.00296    0.03091    0.00392
 58 H     0.00435    0.02039    0.01348
 59 H     0.00853   -0.00373   -0.00030
 60 H     0.00067   -0.00050   -0.02232
 61 H     0.00678   -0.00965    0.00439
 62 H    -0.00041   -0.01057    0.00171
 63 H     0.03914    0.03789    0.03086
 64 H     0.00712    0.05249    0.00339
 65 O     0.00660    0.00401   -0.01263
 66 O     0.03055    0.05239    0.05469
 67 O     0.00889   -0.00648   -0.01006
 68 O     0.00397    0.00401    0.01326
 69 O     0.03934   -0.00915   -0.00363
 70 O    -0.01911    0.00602    0.02662
 71 O     0.00852    0.01097    0.01178
 72 O     0.04786   -0.01100    0.00458

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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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     1.188976    1.510377   14.210890    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451835    3.724123   14.201841    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736125    1.496525   14.186230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017744    3.725531   14.197358    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332761    4.487798   16.280499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051057    2.243702   16.328570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750545    4.484035   16.389733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476713    2.256397   16.359846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730843    5.930307   14.226562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019877    8.177683   14.189085    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299082    5.950285   14.199128    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589202    8.178427   14.187106    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593280    6.718705   16.285908    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312725    8.931179   16.285887    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022232    6.710962   16.285241    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295938    1.503370   14.205831    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585971    3.719545   14.186811    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156187    4.488768   16.264539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615701    2.251902   16.276211    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160853    5.950331   14.189311    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445886    8.175983   14.184125    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735692    8.911502   16.261846    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440371    6.705393   16.282042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172642    8.937437   16.275468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307611    1.223171   20.069909    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162093    2.097005   19.071504    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884301    2.060543   20.871798    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035336    4.196547   19.713837    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809713    2.979872   17.254820    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764026    3.557031   20.073626    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976208    4.725112   19.059141    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534969    1.249296   20.758631    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344185    3.361287   20.048778    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437330    5.840969   20.838704    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690281    6.543383   20.944818    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805353    8.665228   20.059996    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994252    8.747523   19.025995    ( 0.0000,  0.0000,  0.0000)
  61 H      0.590065    7.807266   20.449160    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963868    8.443821   18.998162    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685774    5.521713   20.332956    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558963    7.102368   20.555866    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515618    2.114874   19.994580    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011950    4.158399   19.494422    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089484    8.648820   19.957368    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905748    2.134137   21.041071    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011030    6.705651   21.059791    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822538    8.677725   19.994983    ( 0.0000,  0.0000,  0.0000)
  71 O      1.256343    4.439060   19.963300    ( 0.0000,  0.0000,  0.0000)
  72 O      5.089120    6.305168   20.828297    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.91   +inf  -266.392719    2             
iter:   2  14:38:47  -5.79  -3.89  -266.392630    2             
iter:   3  14:39:52  -6.70  -3.98  -266.392259    2             
iter:   4  14:40:57  -7.33  -4.83  -266.392250    2             
iter:   5  14:42:02  -8.06  -5.04  -266.392255    2             

Converged after 5 iterations.

Dipole moment: (33.568012, 25.799876, -1.056522) |e|*Ang

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

Kinetic:       -609.356093
Potential:     +456.992329
External:        +0.000000
XC:            -124.686393
Entropy (-ST):   -0.539287
Local:          +10.927545
--------------------------
Free energy:   -266.661898
Extrapolated:  -266.392255

Fermi level: -3.19048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46806    0.23534
  0   295     -3.36383    0.21247
  0   296     -3.31523    0.19422
  0   297     -3.21553    0.14058

  1   294     -3.58334    0.24518
  1   295     -3.46994    0.23560
  1   296     -3.42281    0.22770
  1   297     -3.30732    0.19072



Forces in eV/Ang:
  0 Cu   -0.00068    0.00363    0.04864
  1 Cu    0.00365   -0.00500    0.05048
  2 Cu    0.00165   -0.00378    0.03739
  3 Cu   -0.00067   -0.00380    0.05426
  4 Cu   -0.00311    0.02557   -0.01274
  5 Cu   -0.01858    0.01420   -0.07078
  6 Cu    0.00090    0.00456   -0.03780
  7 Cu    0.02319    0.00955   -0.06226
  8 Cu   -0.00149   -0.00890   -0.01247
  9 Cu    0.00631   -0.00153   -0.01396
 10 Cu    0.00951   -0.00545   -0.01861
 11 Cu    0.01273    0.00063    0.00056
 12 Cu    0.00991   -0.00727   -0.00212
 13 Cu   -0.02034   -0.01301   -0.00634
 14 Cu   -0.00470   -0.00476    0.00564
 15 Cu    0.00319   -0.00790   -0.04140
 16 Cu    0.00038    0.00799    0.04353
 17 Cu    0.00269   -0.00001    0.05214
 18 Cu   -0.00097    0.00627    0.04991
 19 Cu    0.00957   -0.00162    0.03962
 20 Cu   -0.00561    0.00310   -0.02378
 21 Cu   -0.01879    0.03507   -0.02011
 22 Cu   -0.01201    0.02936   -0.01065
 23 Cu    0.00951   -0.00596    0.00755
 24 Cu    0.01198   -0.00519   -0.00114
 25 Cu    0.00730   -0.00069   -0.00161
 26 Cu    0.00593   -0.00950   -0.00537
 27 Cu    0.01129   -0.01144    0.00124
 28 Cu    0.00429   -0.00026   -0.00647
 29 Cu    0.01296   -0.01883    0.00516
 30 Cu    0.00038   -0.00140    0.04036
 31 Cu   -0.00147   -0.00109    0.03086
 32 Cu    0.01035    0.04287    0.06045
 33 Cu   -0.00067    0.00800   -0.02505
 34 Cu   -0.00053    0.00171    0.00239
 35 Cu    0.01292    0.00192    0.00129
 36 Cu    0.00856   -0.00850   -0.00004
 37 Cu   -0.02213   -0.00848   -0.01405
 38 Cu    0.00234    0.01085    0.04418
 39 Cu   -0.01066   -0.00246    0.04141
 40 Cu   -0.00045    0.01029   -0.04270
 41 Cu    0.00554   -0.03586    0.02619
 42 Cu    0.02270    0.02505   -0.01723
 43 Cu    0.01047    0.00157    0.00068
 44 Cu    0.01207   -0.00241    0.00112
 45 Cu    0.01283   -0.01452   -0.00901
 46 Cu    0.02029   -0.01225    0.00781
 47 Cu    0.00272   -0.01880   -0.01275
 48 H     0.01285   -0.00438   -0.00453
 49 H    -0.01237   -0.00742    0.02302
 50 H     0.00961   -0.00753    0.01122
 51 H     0.01180    0.05090    0.04576
 52 H    -0.10349   -0.09857   -0.05349
 53 H     0.01623    0.00168    0.01104
 54 H     0.00838    0.00198    0.00718
 55 H    -0.00463    0.01270   -0.00379
 56 H     0.00785    0.02839    0.01531
 57 H     0.00267    0.03141    0.00414
 58 H     0.00443    0.02016    0.01306
 59 H     0.00815   -0.00363   -0.00019
 60 H     0.00031   -0.00062   -0.02109
 61 H     0.00653   -0.00987    0.00447
 62 H    -0.00032   -0.01059    0.00154
 63 H     0.03881    0.03698    0.03080
 64 H     0.00736    0.05184    0.00338
 65 O     0.00557    0.00366   -0.01343
 66 O     0.03252    0.05084    0.05403
 67 O     0.00792   -0.00619   -0.01060
 68 O     0.00357    0.00413    0.01207
 69 O     0.04242   -0.01280   -0.00385
 70 O    -0.02017    0.00554    0.02873
 71 O     0.00915    0.01098    0.01157
 72 O     0.05035   -0.01523    0.00463

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.188878    1.510227   14.210658    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451905    3.724093   14.201612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736260    1.496479   14.186039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017933    3.725523   14.197356    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332826    4.487690   16.280520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050428    2.243753   16.328869    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750371    4.483935   16.389617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476650    2.256318   16.359147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730978    5.930232   14.226646    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020035    8.177612   14.189077    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299173    5.950264   14.199120    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589260    8.178283   14.187039    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593404    6.718519   16.285934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312682    8.931275   16.285820    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022379    6.710699   16.285297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295855    1.503424   14.205949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586124    3.719577   14.186854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156259    4.488634   16.264539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615214    2.251785   16.276025    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161002    5.950359   14.189315    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446057    8.175957   14.184146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735844    8.911353   16.261757    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440669    6.705199   16.282142    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172613    8.937133   16.275283    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307730    1.223155   20.069877    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162013    2.096922   19.071652    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884393    2.060472   20.871868    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035644    4.196784   19.713921    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809595    2.980067   17.255362    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764411    3.557021   20.073695    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976474    4.725087   19.059178    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534910    1.249471   20.758562    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344361    3.361154   20.048757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437479    5.840890   20.838640    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690408    6.543331   20.945036    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805409    8.665139   20.060025    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994239    8.747468   19.025920    ( 0.0000,  0.0000,  0.0000)
  61 H      0.590233    7.807158   20.449163    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963859    8.443667   18.998153    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686130    5.521947   20.332931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.559109    7.102627   20.555927    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515782    2.114912   19.994539    ( 0.0000,  0.0000,  0.0000)
  66 O      4.012306    4.158508   19.494626    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089580    8.648709   19.957309    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905845    2.134160   21.041248    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010786    6.705475   21.059767    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822514    8.677792   19.995068    ( 0.0000,  0.0000,  0.0000)
  71 O      1.256623    4.439101   19.963355    ( 0.0000,  0.0000,  0.0000)
  72 O      5.089321    6.305220   20.828366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:46  -5.67   +inf  -266.393300    2             
iter:   2  14:44:51  -5.56  -3.76  -266.393103    2             
iter:   3  14:45:56  -6.44  -3.86  -266.392482    2             
iter:   4  14:47:01  -7.04  -4.70  -266.392467    2             
iter:   5  14:48:07  -7.74  -4.93  -266.392476    2             

Converged after 5 iterations.

Dipole moment: (33.557834, 25.809958, -1.056704) |e|*Ang

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

Kinetic:       -609.361868
Potential:     +456.997998
External:        +0.000000
XC:            -124.686360
Entropy (-ST):   -0.539297
Local:          +10.927403
--------------------------
Free energy:   -266.662125
Extrapolated:  -266.392476

Fermi level: -3.19049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46809    0.23534
  0   295     -3.36377    0.21244
  0   296     -3.31525    0.19422
  0   297     -3.21553    0.14057

  1   294     -3.58339    0.24518
  1   295     -3.46998    0.23560
  1   296     -3.42279    0.22769
  1   297     -3.30737    0.19073



Forces in eV/Ang:
  0 Cu   -0.00062    0.00359    0.04899
  1 Cu    0.00370   -0.00495    0.05081
  2 Cu    0.00165   -0.00380    0.03772
  3 Cu   -0.00065   -0.00376    0.05449
  4 Cu   -0.00275    0.02574   -0.01305
  5 Cu   -0.01853    0.01394   -0.07096
  6 Cu    0.00107    0.00459   -0.03755
  7 Cu    0.02346    0.00937   -0.06231
  8 Cu   -0.00118   -0.00843   -0.01083
  9 Cu    0.00617   -0.00161   -0.01313
 10 Cu    0.00865   -0.00553   -0.01756
 11 Cu    0.01197    0.00050    0.00083
 12 Cu    0.00946   -0.00749   -0.00169
 13 Cu   -0.01687   -0.01385   -0.00736
 14 Cu   -0.00383   -0.00499    0.00629
 15 Cu    0.00262   -0.00801   -0.03837
 16 Cu    0.00033    0.00798    0.04396
 17 Cu    0.00264   -0.00006    0.05254
 18 Cu   -0.00089    0.00632    0.05033
 19 Cu    0.00957   -0.00168    0.04010
 20 Cu   -0.00563    0.00287   -0.02380
 21 Cu   -0.01876    0.03514   -0.01994
 22 Cu   -0.01195    0.02938   -0.01037
 23 Cu    0.00925   -0.00560    0.00673
 24 Cu    0.01150   -0.00534   -0.00121
 25 Cu    0.00742   -0.00085   -0.00158
 26 Cu    0.00579   -0.00874   -0.00474
 27 Cu    0.01117   -0.01062    0.00145
 28 Cu    0.00475   -0.00121   -0.00582
 29 Cu    0.01311   -0.01776    0.00519
 30 Cu    0.00032   -0.00139    0.04070
 31 Cu   -0.00155   -0.00104    0.03116
 32 Cu    0.00998    0.04277    0.06049
 33 Cu   -0.00084    0.00813   -0.02539
 34 Cu   -0.00018    0.00125    0.00188
 35 Cu    0.01267    0.00164    0.00101
 36 Cu    0.00803   -0.00862    0.00014
 37 Cu   -0.01965   -0.00855   -0.01288
 38 Cu    0.00231    0.01088    0.04456
 39 Cu   -0.01062   -0.00248    0.04183
 40 Cu   -0.00026    0.01022   -0.04247
 41 Cu    0.00565   -0.03608    0.02646
 42 Cu    0.02286    0.02535   -0.01726
 43 Cu    0.01027    0.00138    0.00094
 44 Cu    0.01145   -0.00255    0.00114
 45 Cu    0.01179   -0.01408   -0.00863
 46 Cu    0.01872   -0.01133    0.00773
 47 Cu    0.00291   -0.01726   -0.01204
 48 H     0.01247   -0.00349   -0.00478
 49 H    -0.01359   -0.00725    0.01974
 50 H     0.00903   -0.00746    0.01154
 51 H     0.01312    0.05075    0.04600
 52 H    -0.10504   -0.09880   -0.05463
 53 H     0.01635    0.00170    0.01084
 54 H     0.00869    0.00190    0.00720
 55 H    -0.00452    0.01233   -0.00347
 56 H     0.00806    0.02944    0.01600
 57 H     0.00457    0.02772    0.00334
 58 H     0.00683    0.01983    0.01291
 59 H     0.00504   -0.00360    0.00025
 60 H    -0.00093   -0.00114   -0.01503
 61 H     0.00654   -0.01027    0.00452
 62 H    -0.00033   -0.01088    0.00050
 63 H     0.03706    0.03240    0.02854
 64 H     0.01126    0.04583    0.00527
 65 O     0.00587    0.00292   -0.01153
 66 O     0.03202    0.05071    0.05387
 67 O     0.00770   -0.00619   -0.01018
 68 O     0.00330    0.00369    0.01059
 69 O     0.04066   -0.01120   -0.00264
 70 O    -0.01786    0.00472    0.02543
 71 O     0.01092    0.00955    0.01067
 72 O     0.05136   -0.01023    0.00438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.188762    1.510050   14.210390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451988    3.724055   14.201341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736415    1.496422   14.185818    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018156    3.725512   14.197357    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332898    4.487559   16.280549    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049692    2.243807   16.329223    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750167    4.483813   16.389480    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476569    2.256222   16.358325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731139    5.930143   14.226741    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020223    8.177527   14.189068    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299285    5.950237   14.199111    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589329    8.178114   14.186962    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593553    6.718299   16.285967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312631    8.931384   16.285744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022558    6.710391   16.285366    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295756    1.503486   14.206087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586307    3.719613   14.186904    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156341    4.488471   16.264539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614645    2.251643   16.275810    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161181    5.950391   14.189321    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446259    8.175925   14.184171    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736021    8.911176   16.261654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441017    6.704972   16.282262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172581    8.936779   16.275064    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307876    1.223133   20.069841    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161921    2.096825   19.071843    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884509    2.060385   20.871954    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036002    4.197068   19.714028    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809447    2.980310   17.256016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764875    3.557002   20.073778    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976799    4.725057   19.059220    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534839    1.249677   20.758479    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344574    3.361007   20.048732    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437640    5.840832   20.838572    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690552    6.543265   20.945296    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805490    8.665031   20.060059    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994226    8.747401   19.025801    ( 0.0000,  0.0000,  0.0000)
  61 H      0.590432    7.807024   20.449168    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963850    8.443481   18.998146    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686570    5.522245   20.332913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.559261    7.102974   20.555986    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515962    2.114961   19.994462    ( 0.0000,  0.0000,  0.0000)
  66 O      4.012767    4.158630   19.494870    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089698    8.648574   19.957226    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905952    2.134192   21.041451    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010436    6.705200   21.059733    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822447    8.677866   19.995226    ( 0.0000,  0.0000,  0.0000)
  71 O      1.256977    4.439149   19.963420    ( 0.0000,  0.0000,  0.0000)
  72 O      5.089600    6.305177   20.828443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.44   +inf  -266.394331    2             
iter:   2  14:50:55  -5.27  -3.62  -266.393909    2             
iter:   3  14:52:00  -6.16  -3.72  -266.392735    2             
iter:   4  14:53:06  -6.78  -4.60  -266.392713    2             
iter:   5  14:54:11  -7.58  -4.83  -266.392725    2             

Converged after 5 iterations.

Dipole moment: (33.541303, 25.821969, -1.056892) |e|*Ang

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

Kinetic:       -609.367803
Potential:     +457.003454
External:        +0.000000
XC:            -124.686020
Entropy (-ST):   -0.539311
Local:          +10.927300
--------------------------
Free energy:   -266.662380
Extrapolated:  -266.392725

Fermi level: -3.19051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46813    0.23534
  0   295     -3.36371    0.21242
  0   296     -3.31528    0.19422
  0   297     -3.21554    0.14056

  1   294     -3.58344    0.24518
  1   295     -3.47004    0.23561
  1   296     -3.42278    0.22768
  1   297     -3.30743    0.19075



Forces in eV/Ang:
  0 Cu   -0.00057    0.00356    0.04927
  1 Cu    0.00372   -0.00491    0.05106
  2 Cu    0.00164   -0.00384    0.03798
  3 Cu   -0.00063   -0.00370    0.05469
  4 Cu   -0.00238    0.02590   -0.01340
  5 Cu   -0.01850    0.01370   -0.07122
  6 Cu    0.00127    0.00460   -0.03720
  7 Cu    0.02377    0.00920   -0.06238
  8 Cu   -0.00080   -0.00784   -0.00909
  9 Cu    0.00603   -0.00166   -0.01210
 10 Cu    0.00776   -0.00554   -0.01628
 11 Cu    0.01108    0.00031    0.00121
 12 Cu    0.00882   -0.00758   -0.00128
 13 Cu   -0.01321   -0.01488   -0.00840
 14 Cu   -0.00286   -0.00514    0.00714
 15 Cu    0.00228   -0.00811   -0.03486
 16 Cu    0.00029    0.00800    0.04432
 17 Cu    0.00260   -0.00010    0.05287
 18 Cu   -0.00084    0.00636    0.05063
 19 Cu    0.00958   -0.00173    0.04046
 20 Cu   -0.00559    0.00265   -0.02386
 21 Cu   -0.01869    0.03516   -0.01976
 22 Cu   -0.01185    0.02938   -0.01005
 23 Cu    0.00892   -0.00527    0.00602
 24 Cu    0.01095   -0.00542   -0.00110
 25 Cu    0.00757   -0.00109   -0.00144
 26 Cu    0.00560   -0.00791   -0.00401
 27 Cu    0.01092   -0.00973    0.00171
 28 Cu    0.00484   -0.00246   -0.00492
 29 Cu    0.01306   -0.01630    0.00554
 30 Cu    0.00028   -0.00143    0.04097
 31 Cu   -0.00160   -0.00100    0.03143
 32 Cu    0.00960    0.04266    0.06051
 33 Cu   -0.00101    0.00825   -0.02577
 34 Cu    0.00016    0.00077    0.00130
 35 Cu    0.01233    0.00133    0.00069
 36 Cu    0.00758   -0.00863    0.00027
 37 Cu   -0.01685   -0.00859   -0.01169
 38 Cu    0.00230    0.01092    0.04487
 39 Cu   -0.01060   -0.00251    0.04216
 40 Cu   -0.00009    0.01018   -0.04228
 41 Cu    0.00576   -0.03627    0.02671
 42 Cu    0.02300    0.02562   -0.01735
 43 Cu    0.01004    0.00108    0.00132
 44 Cu    0.01075   -0.00273    0.00119
 45 Cu    0.01085   -0.01369   -0.00774
 46 Cu    0.01721   -0.01032    0.00782
 47 Cu    0.00328   -0.01563   -0.01109
 48 H     0.01175   -0.00201   -0.00520
 49 H    -0.01582   -0.00714    0.01388
 50 H     0.00768   -0.00730    0.01202
 51 H     0.01641    0.05049    0.04584
 52 H    -0.10679   -0.09913   -0.05601
 53 H     0.01678    0.00220    0.01052
 54 H     0.00915    0.00176    0.00746
 55 H    -0.00441    0.01195   -0.00303
 56 H     0.00865    0.03012    0.01716
 57 H     0.00906    0.01892    0.00125
 58 H     0.01118    0.01922    0.01288
 59 H    -0.00047   -0.00363    0.00099
 60 H    -0.00306   -0.00208   -0.00370
 61 H     0.00690   -0.01066    0.00439
 62 H    -0.00047   -0.01141   -0.00152
 63 H     0.03387    0.02418    0.02416
 64 H     0.01922    0.03384    0.00928
 65 O     0.00753    0.00126   -0.00682
 66 O     0.02924    0.05080    0.05332
 67 O     0.00672   -0.00611   -0.00853
 68 O     0.00388    0.00290    0.00886
 69 O     0.03404   -0.00482   -0.00023
 70 O    -0.01149    0.00393    0.01655
 71 O     0.01257    0.00742    0.00945
 72 O     0.05078    0.00504    0.00452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188622    1.509837   14.210079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452089    3.724008   14.201016    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736597    1.496353   14.185559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018420    3.725497   14.197362    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332979    4.487394   16.280590    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048826    2.243865   16.329651    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749926    4.483657   16.389318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476462    2.256102   16.357348    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731335    5.930038   14.226848    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020448    8.177419   14.189056    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299426    5.950201   14.199100    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589412    8.177916   14.186875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593733    6.718038   16.286010    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312569    8.931503   16.285661    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022780    6.710027   16.285454    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295637    1.503557   14.206251    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586529    3.719654   14.186961    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156436    4.488268   16.264540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613973    2.251465   16.275557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161399    5.950427   14.189334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446501    8.175882   14.184202    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736227    8.910962   16.261533    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441428    6.704703   16.282410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172544    8.936359   16.274803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308058    1.223108   20.069794    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161804    2.096707   19.072068    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884654    2.060277   20.872063    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036444    4.197414   19.714165    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809255    2.980623   17.256821    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765451    3.556973   20.073878    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977207    4.725018   19.059268    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534753    1.249922   20.758379    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344837    3.360841   20.048705    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437835    5.840765   20.838491    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690737    6.543176   20.945613    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805584    8.664898   20.060104    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994206    8.747317   19.025666    ( 0.0000,  0.0000,  0.0000)
  61 H      0.590676    7.806852   20.449176    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963840    8.443249   18.998137    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687110    5.522599   20.332886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.559452    7.103395   20.556058    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516168    2.115019   19.994354    ( 0.0000,  0.0000,  0.0000)
  66 O      4.013362    4.158765   19.495165    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089841    8.648403   19.957115    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906072    2.134232   21.041683    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009967    6.704811   21.059693    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822347    8.677946   19.995450    ( 0.0000,  0.0000,  0.0000)
  71 O      1.257441    4.439196   19.963491    ( 0.0000,  0.0000,  0.0000)
  72 O      5.089982    6.305063   20.828534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.22   +inf  -266.395851    3             
iter:   2  14:56:59  -5.02  -3.50  -266.395045    2             
iter:   3  14:58:05  -5.92  -3.60  -266.393000    2             
iter:   4  14:59:10  -6.57  -4.50  -266.392964    2             
iter:   5  15:00:15  -7.37  -4.74  -266.392979    2             
iter:   6  15:01:20  -7.71  -4.74  -266.392980    2             

Converged after 6 iterations.

Dipole moment: (33.517414, 25.836572, -1.056926) |e|*Ang

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

Kinetic:       -609.343897
Potential:     +456.981986
External:        +0.000000
XC:            -124.688113
Entropy (-ST):   -0.539320
Local:          +10.926703
--------------------------
Free energy:   -266.662640
Extrapolated:  -266.392980

Fermi level: -3.19059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46813    0.23533
  0   295     -3.36366    0.21238
  0   296     -3.31537    0.19423
  0   297     -3.21560    0.14055

  1   294     -3.58356    0.24518
  1   295     -3.47014    0.23561
  1   296     -3.42279    0.22767
  1   297     -3.30754    0.19076



Forces in eV/Ang:
  0 Cu   -0.00063    0.00395    0.04945
  1 Cu    0.00365   -0.00512    0.05142
  2 Cu    0.00178   -0.00354    0.03803
  3 Cu   -0.00058   -0.00392    0.05462
  4 Cu   -0.00152    0.02625   -0.01447
  5 Cu   -0.01814    0.01317   -0.07263
  6 Cu    0.00127    0.00460   -0.03720
  7 Cu    0.02424    0.00920   -0.06327
  8 Cu   -0.00048   -0.00736   -0.00865
  9 Cu    0.00640   -0.00112   -0.01255
 10 Cu    0.00747   -0.00548   -0.01679
 11 Cu    0.01081    0.00093    0.00005
 12 Cu    0.00835   -0.00742   -0.00200
 13 Cu   -0.01398   -0.01387   -0.00775
 14 Cu   -0.00183   -0.00663    0.00793
 15 Cu    0.00136   -0.00881   -0.03223
 16 Cu    0.00022    0.00759    0.04490
 17 Cu    0.00273    0.00011    0.05314
 18 Cu   -0.00091    0.00600    0.05111
 19 Cu    0.00939   -0.00154    0.04097
 20 Cu   -0.00601    0.00259   -0.02439
 21 Cu   -0.01887    0.03497   -0.01938
 22 Cu   -0.01184    0.02903   -0.00996
 23 Cu    0.00927   -0.00527    0.00410
 24 Cu    0.01055   -0.00633   -0.00211
 25 Cu    0.00732   -0.00184   -0.00197
 26 Cu    0.00533   -0.00822   -0.00457
 27 Cu    0.01055   -0.00959    0.00093
 28 Cu    0.00509   -0.00438   -0.00463
 29 Cu    0.01356   -0.01565    0.00509
 30 Cu    0.00019   -0.00101    0.04126
 31 Cu   -0.00158   -0.00117    0.03172
 32 Cu    0.00880    0.04292    0.05975
 33 Cu   -0.00151    0.00844   -0.02699
 34 Cu   -0.00014    0.00094   -0.00093
 35 Cu    0.01151    0.00172   -0.00077
 36 Cu    0.00719   -0.00967   -0.00013
 37 Cu   -0.01367   -0.00864   -0.01121
 38 Cu    0.00244    0.01052    0.04512
 39 Cu   -0.01055   -0.00233    0.04269
 40 Cu    0.00071    0.00993   -0.04266
 41 Cu    0.00580   -0.03667    0.02682
 42 Cu    0.02359    0.02616   -0.01758
 43 Cu    0.01046    0.00064    0.00050
 44 Cu    0.01116   -0.00395   -0.00002
 45 Cu    0.00959   -0.01373   -0.00649
 46 Cu    0.01665   -0.00978    0.00698
 47 Cu    0.00411   -0.01402   -0.01047
 48 H     0.01036   -0.00025   -0.00530
 49 H    -0.01823   -0.00689    0.00566
 50 H     0.00513   -0.00699    0.01238
 51 H     0.02079    0.04890    0.04470
 52 H    -0.10775   -0.09982   -0.05849
 53 H     0.01626    0.00360    0.00982
 54 H     0.00864    0.00129    0.00825
 55 H    -0.00390    0.01075   -0.00233
 56 H     0.00882    0.03045    0.01897
 57 H     0.01527    0.00512   -0.00200
 58 H     0.01642    0.01928    0.01223
 59 H    -0.00749   -0.00332    0.00140
 60 H    -0.00531   -0.00314    0.01214
 61 H     0.00668   -0.01040    0.00452
 62 H    -0.00082   -0.01133   -0.00442
 63 H     0.02784    0.01348    0.01842
 64 H     0.03058    0.01612    0.01536
 65 O     0.01341   -0.00266    0.00587
 66 O     0.02186    0.04749    0.05063
 67 O     0.00302   -0.00287   -0.00462
 68 O     0.00846    0.00319    0.00639
 69 O     0.01653    0.01324    0.00268
 70 O     0.00472    0.00563   -0.00621
 71 O     0.00762    0.00763    0.00913
 72 O     0.03935    0.04647    0.00781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188455    1.509584   14.209721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452214    3.723950   14.200626    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736808    1.496267   14.185254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018733    3.725478   14.197366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333066    4.487190   16.280643    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047799    2.243931   16.330170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749646    4.483456   16.389128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476318    2.255950   16.356198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731574    5.929914   14.226959    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020717    8.177280   14.189038    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299599    5.950150   14.199087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589510    8.177681   14.186775    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593950    6.717729   16.286062    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312496    8.931627   16.285570    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023056    6.709600   16.285562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295492    1.503639   14.206435    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586794    3.719702   14.187020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156545    4.488012   16.264540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613194    2.251247   16.275263    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161668    5.950466   14.189349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446792    8.175821   14.184235    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736461    8.910704   16.261398    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441912    6.704387   16.282589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172506    8.935872   16.274495    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308276    1.223088   20.069737    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161648    2.096566   19.072294    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884821    2.060144   20.872202    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037006    4.197823   19.714329    ( 0.0000,  0.0000,  0.0000)
  52 H      3.809015    2.981024   17.257801    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766156    3.556938   20.073994    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977711    4.724966   19.059327    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534652    1.250209   20.758262    ( 0.0000,  0.0000,  0.0000)
  56 H      4.345162    3.360652   20.048682    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438097    5.840623   20.838379    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690995    6.543058   20.945996    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805661    8.664737   20.060162    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994168    8.747205   19.025587    ( 0.0000,  0.0000,  0.0000)
  61 H      0.590972    7.806637   20.449187    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963828    8.442961   18.998110    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687741    5.522967   20.332818    ( 0.0000,  0.0000,  0.0000)
  64 H      4.559742    7.103818   20.556173    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516435    2.115069   19.994271    ( 0.0000,  0.0000,  0.0000)
  66 O      4.014081    4.158900   19.495506    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089997    8.648207   19.956990    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906232    2.134281   21.041935    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009440    6.704372   21.059661    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822283    8.678042   19.995646    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258012    4.439244   19.963569    ( 0.0000,  0.0000,  0.0000)
  72 O      5.090431    6.305056   20.828654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.35   +inf  -266.394242    2             
iter:   2  15:05:14  -5.47  -3.69  -266.393987    2             
iter:   3  15:06:19  -6.27  -3.82  -266.393234    2             
iter:   4  15:07:24  -6.36  -4.36  -266.393233    2             
iter:   5  15:08:29  -7.55  -4.71  -266.393236    2             

Converged after 5 iterations.

Dipole moment: (33.490370, 25.853797, -1.057337) |e|*Ang

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

Kinetic:       -609.422727
Potential:     +457.052106
External:        +0.000000
XC:            -124.680700
Entropy (-ST):   -0.539342
Local:          +10.927756
--------------------------
Free energy:   -266.662907
Extrapolated:  -266.393236

Fermi level: -3.19078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46847    0.23535
  0   295     -3.36375    0.21235
  0   296     -3.31552    0.19422
  0   297     -3.21576    0.14054

  1   294     -3.58380    0.24518
  1   295     -3.47043    0.23562
  1   296     -3.42296    0.22767
  1   297     -3.30777    0.19078



Forces in eV/Ang:
  0 Cu   -0.00055    0.00390    0.04935
  1 Cu    0.00370   -0.00514    0.05129
  2 Cu    0.00176   -0.00356    0.03793
  3 Cu   -0.00054   -0.00394    0.05459
  4 Cu   -0.00118    0.02617   -0.01488
  5 Cu   -0.01807    0.01314   -0.07280
  6 Cu    0.00143    0.00450   -0.03694
  7 Cu    0.02430    0.00890   -0.06341
  8 Cu    0.00063   -0.00597   -0.00530
  9 Cu    0.00619   -0.00147   -0.00930
 10 Cu    0.00569   -0.00539   -0.01333
 11 Cu    0.00845    0.00018    0.00218
 12 Cu    0.00686   -0.00766    0.00063
 13 Cu   -0.00325   -0.01706   -0.01070
 14 Cu   -0.00021   -0.00468    0.00958
 15 Cu    0.00194   -0.00744   -0.02469
 16 Cu    0.00012    0.00755    0.04480
 17 Cu    0.00268    0.00017    0.05312
 18 Cu   -0.00082    0.00606    0.05104
 19 Cu    0.00938   -0.00147    0.04100
 20 Cu   -0.00584    0.00219   -0.02447
 21 Cu   -0.01872    0.03508   -0.01928
 22 Cu   -0.01166    0.02930   -0.00959
 23 Cu    0.00837   -0.00464    0.00454
 24 Cu    0.00904   -0.00595   -0.00108
 25 Cu    0.00724   -0.00184   -0.00100
 26 Cu    0.00491   -0.00620   -0.00277
 27 Cu    0.01008   -0.00811    0.00339
 28 Cu    0.00499   -0.00537   -0.00194
 29 Cu    0.01255   -0.01362    0.00679
 30 Cu    0.00014   -0.00099    0.04098
 31 Cu   -0.00169   -0.00127    0.03138
 32 Cu    0.00844    0.04248    0.05968
 33 Cu   -0.00127    0.00843   -0.02749
 34 Cu    0.00048   -0.00018   -0.00042
 35 Cu    0.01109    0.00086   -0.00009
 36 Cu    0.00666   -0.00820    0.00158
 37 Cu   -0.01028   -0.00792   -0.00754
 38 Cu    0.00244    0.01057    0.04498
 39 Cu   -0.01051   -0.00224    0.04240
 40 Cu    0.00060    0.01024   -0.04246
 41 Cu    0.00615   -0.03660    0.02692
 42 Cu    0.02370    0.02623   -0.01793
 43 Cu    0.00959    0.00011    0.00226
 44 Cu    0.00943   -0.00335    0.00109
 45 Cu    0.00860   -0.01292   -0.00532
 46 Cu    0.01360   -0.00839    0.00865
 47 Cu    0.00424   -0.01189   -0.00781
 48 H     0.01005    0.00145   -0.00610
 49 H    -0.02058   -0.00710    0.00104
 50 H     0.00406   -0.00692    0.01335
 51 H     0.02693    0.04978    0.04475
 52 H    -0.11133   -0.10013   -0.05975
 53 H     0.01837    0.00379    0.00965
 54 H     0.01060    0.00130    0.00803
 55 H    -0.00402    0.01084   -0.00196
 56 H     0.01107    0.02991    0.02141
 57 H     0.02183   -0.00674   -0.00495
 58 H     0.02265    0.01774    0.01295
 59 H    -0.01333   -0.00378    0.00242
 60 H    -0.00745   -0.00438    0.02258
 61 H     0.00825   -0.01137    0.00398
 62 H    -0.00083   -0.01289   -0.00655
 63 H     0.02651    0.00474    0.01354
 64 H     0.04017    0.00371    0.02001
 65 O     0.01362   -0.00348    0.00788
 66 O     0.01665    0.05610    0.05214
 67 O     0.00587   -0.00737   -0.00219
 68 O     0.00639    0.00069    0.00496
 69 O     0.00771    0.02146    0.00828
 70 O     0.00871    0.00280   -0.01312
 71 O     0.01710    0.00074    0.00603
 72 O     0.04574    0.05861    0.00411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188264    1.509297   14.209327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452361    3.723882   14.200184    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737039    1.496166   14.184919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019085    3.725451   14.197379    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333153    4.486944   16.280722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046655    2.243992   16.330774    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749332    4.483216   16.388917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476138    2.255771   16.354904    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731853    5.929772   14.227078    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021023    8.177112   14.189019    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299806    5.950083   14.199074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589621    8.177417   14.186668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594203    6.717377   16.286135    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312409    8.931750   16.285483    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023383    6.709117   16.285700    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295323    1.503727   14.206643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587101    3.719754   14.187085    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156664    4.487710   16.264548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612319    2.250988   16.274945    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161983    5.950504   14.189376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447125    8.175745   14.184274    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736720    8.910405   16.261255    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442455    6.704029   16.282807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172466    8.935323   16.274150    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308528    1.223081   20.069665    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161441    2.096401   19.072498    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885006    2.059987   20.872375    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037723    4.198297   19.714517    ( 0.0000,  0.0000,  0.0000)
  52 H      3.808719    2.981529   17.258967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767009    3.556897   20.074125    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978328    4.724901   19.059394    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534534    1.250539   20.758129    ( 0.0000,  0.0000,  0.0000)
  56 H      4.345564    3.360431   20.048675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438464    5.840339   20.838219    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691359    6.542898   20.946450    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805692    8.664542   20.060241    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994099    8.747059   19.025616    ( 0.0000,  0.0000,  0.0000)
  61 H      0.591331    7.806370   20.449200    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963814    8.442608   18.998055    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688459    5.523304   20.332682    ( 0.0000,  0.0000,  0.0000)
  64 H      4.560181    7.104181   20.556357    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516766    2.115106   19.994222    ( 0.0000,  0.0000,  0.0000)
  66 O      4.014905    4.159068   19.495897    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090182    8.647961   19.956862    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906421    2.134327   21.042204    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.008895    6.703915   21.059663    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822276    8.678139   19.995780    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258744    4.439257   19.963636    ( 0.0000,  0.0000,  0.0000)
  72 O      5.090978    6.305218   20.828789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.96   +inf  -266.398269    3             
iter:   2  15:11:19  -4.81  -3.39  -266.396834    2             
iter:   3  15:12:24  -5.68  -3.50  -266.393559    2             
iter:   4  15:13:29  -6.22  -4.32  -266.393475    2             
iter:   5  15:14:34  -7.12  -4.61  -266.393493    2             
iter:   6  15:15:40  -7.45  -4.71  -266.393509    2             

Converged after 6 iterations.

Dipole moment: (33.462549, 25.873467, -1.057410) |e|*Ang

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

Kinetic:       -609.395134
Potential:     +457.027700
External:        +0.000000
XC:            -124.683493
Entropy (-ST):   -0.539351
Local:          +10.927094
--------------------------
Free energy:   -266.663184
Extrapolated:  -266.393509

Fermi level: -3.19075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46828    0.23533
  0   295     -3.36356    0.21229
  0   296     -3.31557    0.19425
  0   297     -3.21572    0.14053

  1   294     -3.58383    0.24519
  1   295     -3.47040    0.23562
  1   296     -3.42283    0.22765
  1   297     -3.30782    0.19082



Forces in eV/Ang:
  0 Cu   -0.00081    0.00396    0.05013
  1 Cu    0.00373   -0.00541    0.05215
  2 Cu    0.00165   -0.00364    0.03875
  3 Cu   -0.00092   -0.00416    0.05516
  4 Cu   -0.00058    0.02604   -0.01540
  5 Cu   -0.01827    0.01236   -0.07338
  6 Cu    0.00207    0.00397   -0.03607
  7 Cu    0.02514    0.00866   -0.06321
  8 Cu    0.00069   -0.00598   -0.00514
  9 Cu    0.00628   -0.00126   -0.00986
 10 Cu    0.00556   -0.00581   -0.01383
 11 Cu    0.00834    0.00004    0.00134
 12 Cu    0.00658   -0.00752   -0.00074
 13 Cu   -0.00471   -0.01553   -0.01071
 14 Cu    0.00129   -0.00683    0.00989
 15 Cu    0.00145   -0.00839   -0.02264
 16 Cu    0.00053    0.00766    0.04538
 17 Cu    0.00294    0.00041    0.05354
 18 Cu   -0.00114    0.00607    0.05151
 19 Cu    0.00957   -0.00125    0.04143
 20 Cu   -0.00557    0.00264   -0.02460
 21 Cu   -0.01863    0.03503   -0.01863
 22 Cu   -0.01115    0.02915   -0.00923
 23 Cu    0.00843   -0.00422    0.00284
 24 Cu    0.00900   -0.00608   -0.00171
 25 Cu    0.00756   -0.00221   -0.00110
 26 Cu    0.00461   -0.00601   -0.00327
 27 Cu    0.00976   -0.00778    0.00151
 28 Cu    0.00566   -0.00760   -0.00327
 29 Cu    0.01339   -0.01265    0.00502
 30 Cu    0.00051   -0.00109    0.04190
 31 Cu   -0.00133   -0.00147    0.03237
 32 Cu    0.00785    0.04249    0.05991
 33 Cu   -0.00200    0.00813   -0.02832
 34 Cu    0.00034   -0.00068   -0.00282
 35 Cu    0.01015    0.00067   -0.00168
 36 Cu    0.00573   -0.00917    0.00031
 37 Cu   -0.00696   -0.00835   -0.00781
 38 Cu    0.00235    0.01056    0.04549
 39 Cu   -0.01098   -0.00205    0.04317
 40 Cu    0.00118    0.01034   -0.04228
 41 Cu    0.00586   -0.03657    0.02764
 42 Cu    0.02369    0.02702   -0.01793
 43 Cu    0.00985    0.00009    0.00147
 44 Cu    0.00946   -0.00434   -0.00041
 45 Cu    0.00736   -0.01278   -0.00574
 46 Cu    0.01258   -0.00779    0.00641
 47 Cu    0.00465   -0.01017   -0.00841
 48 H     0.00935    0.00166   -0.00592
 49 H    -0.02034   -0.00661   -0.00109
 50 H     0.00251   -0.00673    0.01351
 51 H     0.02946    0.04796    0.04390
 52 H    -0.11209   -0.10136   -0.06363
 53 H     0.01706    0.00480    0.00885
 54 H     0.00968    0.00078    0.00872
 55 H    -0.00336    0.00873   -0.00137
 56 H     0.01141    0.03021    0.02383
 57 H     0.02441   -0.01411   -0.00658
 58 H     0.02460    0.01797    0.01158
 59 H    -0.01488   -0.00321    0.00217
 60 H    -0.00733   -0.00447    0.02658
 61 H     0.00746   -0.01093    0.00436
 62 H    -0.00095   -0.01221   -0.00767
 63 H     0.02393    0.00209    0.01310
 64 H     0.04475   -0.00374    0.02275
 65 O     0.01663   -0.00551    0.01528
 66 O     0.00995    0.05306    0.04885
 67 O     0.00191   -0.00354    0.00024
 68 O     0.01101    0.00241    0.00215
 69 O    -0.00467    0.03594    0.00931
 70 O     0.01733    0.00562   -0.02580
 71 O     0.00786    0.00334    0.00675
 72 O     0.03221    0.08471    0.00626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188046    1.508970   14.208896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452534    3.723801   14.199679    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737294    1.496045   14.184547    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019481    3.725416   14.197399    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333236    4.486650   16.280823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045368    2.244059   16.331476    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748988    4.482919   16.388682    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475913    2.255557   16.353458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732178    5.929613   14.227194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021371    8.176909   14.188993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300053    5.949996   14.199062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589744    8.177123   14.186553    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594493    6.716977   16.286222    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312309    8.931862   16.285396    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023771    6.708577   16.285861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295125    1.503821   14.206866    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587451    3.719809   14.187146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156789    4.487348   16.264556    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611354    2.250681   16.274597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162354    5.950543   14.189411    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447507    8.175645   14.184313    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736999    8.910060   16.261099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443062    6.703626   16.283056    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172426    8.934714   16.273762    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308816    1.223090   20.069577    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161178    2.096210   19.072665    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885202    2.059803   20.872587    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038632    4.198832   19.714723    ( 0.0000,  0.0000,  0.0000)
  52 H      3.808368    2.982156   17.260332    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768025    3.556852   20.074268    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979069    4.724815   19.059475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534401    1.250905   20.757981    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346056    3.360173   20.048696    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438964    5.839851   20.837994    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691854    6.542688   20.946978    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805662    8.664312   20.060342    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993997    8.746873   19.025791    ( 0.0000,  0.0000,  0.0000)
  61 H      0.591757    7.806047   20.449216    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963797    8.442183   18.997961    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689261    5.523590   20.332461    ( 0.0000,  0.0000,  0.0000)
  64 H      4.560815    7.104430   20.556633    ( 0.0000,  0.0000,  0.0000)
  65 O      7.517186    2.115116   19.994254    ( 0.0000,  0.0000,  0.0000)
  66 O      4.015811    4.159254   19.496322    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090375    8.647677   19.956746    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906672    2.134381   21.042473    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.008401    6.703517   21.059712    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822385    8.678252   19.995772    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259608    4.439243   19.963695    ( 0.0000,  0.0000,  0.0000)
  72 O      5.091557    6.305716   20.828951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:24  -5.06   +inf  -266.396458    2             
iter:   2  15:18:29  -5.05  -3.49  -266.395718    2             
iter:   3  15:19:34  -5.88  -3.63  -266.393818    2             
iter:   4  15:20:39  -6.57  -4.25  -266.393796    2             
iter:   5  15:21:44  -6.65  -4.44  -266.393834    2             
iter:   6  15:22:49  -7.93  -4.53  -266.393816    2             

Converged after 6 iterations.

Dipole moment: (33.438231, 25.895516, -1.057369) |e|*Ang

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

Kinetic:       -609.451922
Potential:     +457.078376
External:        +0.000000
XC:            -124.678919
Entropy (-ST):   -0.539388
Local:          +10.928343
--------------------------
Free energy:   -266.663510
Extrapolated:  -266.393816

Fermi level: -3.19119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46893    0.23536
  0   295     -3.36388    0.21225
  0   296     -3.31596    0.19422
  0   297     -3.21616    0.14052

  1   294     -3.58436    0.24519
  1   295     -3.47098    0.23564
  1   296     -3.42324    0.22764
  1   297     -3.30828    0.19083



Forces in eV/Ang:
  0 Cu   -0.00077    0.00383    0.04843
  1 Cu    0.00384   -0.00535    0.05047
  2 Cu    0.00159   -0.00374    0.03710
  3 Cu   -0.00096   -0.00413    0.05338
  4 Cu    0.00014    0.02619   -0.01727
  5 Cu   -0.01829    0.01202   -0.07516
  6 Cu    0.00243    0.00395   -0.03690
  7 Cu    0.02558    0.00829   -0.06475
  8 Cu    0.00171   -0.00452   -0.00186
  9 Cu    0.00585   -0.00152   -0.00719
 10 Cu    0.00376   -0.00572   -0.01095
 11 Cu    0.00636   -0.00051    0.00232
 12 Cu    0.00565   -0.00789    0.00093
 13 Cu    0.00473   -0.01809   -0.01303
 14 Cu    0.00289   -0.00582    0.01150
 15 Cu    0.00177   -0.00737   -0.01414
 16 Cu    0.00050    0.00763    0.04383
 17 Cu    0.00293    0.00040    0.05204
 18 Cu   -0.00105    0.00617    0.04989
 19 Cu    0.00958   -0.00128    0.03998
 20 Cu   -0.00543    0.00215   -0.02597
 21 Cu   -0.01838    0.03514   -0.01968
 22 Cu   -0.01095    0.02934   -0.01001
 23 Cu    0.00758   -0.00368    0.00230
 24 Cu    0.00759   -0.00578   -0.00154
 25 Cu    0.00760   -0.00239   -0.00088
 26 Cu    0.00430   -0.00424   -0.00204
 27 Cu    0.00931   -0.00618    0.00302
 28 Cu    0.00609   -0.00867   -0.00089
 29 Cu    0.01262   -0.01052    0.00601
 30 Cu    0.00053   -0.00115    0.04016
 31 Cu   -0.00144   -0.00150    0.03054
 32 Cu    0.00718    0.04212    0.05855
 33 Cu   -0.00219    0.00827   -0.03040
 34 Cu    0.00116   -0.00163   -0.00314
 35 Cu    0.00941   -0.00016   -0.00172
 36 Cu    0.00490   -0.00837    0.00124
 37 Cu   -0.00264   -0.00780   -0.00456
 38 Cu    0.00230    0.01066    0.04379
 39 Cu   -0.01100   -0.00203    0.04144
 40 Cu    0.00127    0.01042   -0.04334
 41 Cu    0.00618   -0.03680    0.02664
 42 Cu    0.02386    0.02749   -0.01962
 43 Cu    0.00885   -0.00045    0.00218
 44 Cu    0.00756   -0.00398   -0.00012
 45 Cu    0.00587   -0.01169   -0.00421
 46 Cu    0.00924   -0.00615    0.00715
 47 Cu    0.00490   -0.00737   -0.00581
 48 H     0.01050    0.00052   -0.00575
 49 H    -0.01848   -0.00671    0.00420
 50 H     0.00354   -0.00724    0.01422
 51 H     0.02979    0.04863    0.04501
 52 H    -0.11565   -0.10238   -0.06613
 53 H     0.01831    0.00365    0.00870
 54 H     0.01149    0.00060    0.00786
 55 H    -0.00303    0.00764   -0.00138
 56 H     0.01291    0.03084    0.02601
 57 H     0.02235   -0.01026   -0.00545
 58 H     0.02263    0.01770    0.01132
 59 H    -0.01045   -0.00332    0.00142
 60 H    -0.00516   -0.00424    0.01698
 61 H     0.00765   -0.01132    0.00443
 62 H    -0.00040   -0.01280   -0.00632
 63 H     0.02839    0.00865    0.01717
 64 H     0.04124    0.00506    0.02063
 65 O     0.01444   -0.00551    0.01219
 66 O     0.00732    0.06241    0.05090
 67 O     0.00524   -0.00840    0.00112
 68 O     0.00825    0.00145    0.00061
 69 O    -0.00674    0.03711    0.01284
 70 O     0.01439    0.00421   -0.02253
 71 O     0.01517   -0.00154    0.00492
 72 O     0.03907    0.08077    0.00173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187800    1.508603   14.208440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452736    3.723703   14.199115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737565    1.495900   14.184153    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019916    3.725365   14.197434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333306    4.486296   16.280965    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043965    2.244118   16.332292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748615    4.482558   16.388422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475632    2.255306   16.351881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732553    5.929436   14.227303    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021761    8.176665   14.188962    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300351    5.949882   14.199053    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589881    8.176802   14.186435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594826    6.716529   16.286338    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312194    8.931953   16.285325    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024230    6.707981   16.286058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294895    1.503914   14.207106    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587847    3.719862   14.187204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156915    4.486917   16.264572    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610303    2.250319   16.274237    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162786    5.950578   14.189463    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447935    8.175519   14.184353    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737291    8.909668   16.260941    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443721    6.703180   16.283351    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172386    8.934050   16.273337    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309155    1.223111   20.069471    ( 0.0000,  0.0000,  0.0000)
  49 H      7.160862    2.095986   19.072820    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885421    2.059581   20.872851    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039784    4.199434   19.714949    ( 0.0000,  0.0000,  0.0000)
  52 H      3.807955    2.982966   17.261954    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769254    3.556794   20.074421    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979981    4.724701   19.059562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534253    1.251308   20.757815    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346671    3.359863   20.048763    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439613    5.839126   20.837696    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692499    6.542403   20.947597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805589    8.664037   20.060465    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993870    8.746636   19.026082    ( 0.0000,  0.0000,  0.0000)
  61 H      0.592270    7.805650   20.449235    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963780    8.441665   18.997830    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690195    5.523853   20.332156    ( 0.0000,  0.0000,  0.0000)
  64 H      4.561663    7.104593   20.557007    ( 0.0000,  0.0000,  0.0000)
  65 O      7.517703    2.115094   19.994366    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016802    4.159512   19.496791    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090604    8.647312   19.956650    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906978    2.134434   21.042734    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.007986    6.703191   21.059842    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822616    8.678375   19.995609    ( 0.0000,  0.0000,  0.0000)
  71 O      1.260695    4.439158   19.963727    ( 0.0000,  0.0000,  0.0000)
  72 O      5.092218    6.306598   20.829116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.04   +inf  -266.395833    3             
iter:   2  15:25:38  -5.29  -3.58  -266.395278    3             
iter:   3  15:26:43  -6.04  -3.74  -266.394172    2             
iter:   4  15:27:48  -6.05  -4.14  -266.394093    3             
iter:   5  15:28:54  -6.86  -4.52  -266.394141    2             
iter:   6  15:29:59  -7.10  -4.43  -266.394134    2             
iter:   7  15:31:04  -7.23  -4.63  -266.394104    2             
iter:   8  15:32:09  -7.77  -4.89  -266.394087    2             

Converged after 8 iterations.

Dipole moment: (33.419693, 25.919858, -1.056338) |e|*Ang

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

Kinetic:       -609.243990
Potential:     +456.894450
External:        +0.000000
XC:            -124.700830
Entropy (-ST):   -0.539464
Local:          +10.926016
--------------------------
Free energy:   -266.663818
Extrapolated:  -266.394087

Fermi level: -3.19078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46851    0.23536
  0   295     -3.36336    0.21222
  0   296     -3.31561    0.19425
  0   297     -3.21582    0.14057

  1   294     -3.58408    0.24520
  1   295     -3.47061    0.23564
  1   296     -3.42274    0.22762
  1   297     -3.30795    0.19086



Forces in eV/Ang:
  0 Cu   -0.00026    0.00360    0.04717
  1 Cu    0.00363   -0.00517    0.04897
  2 Cu    0.00149   -0.00393    0.03628
  3 Cu   -0.00066   -0.00372    0.05261
  4 Cu   -0.00014    0.02584   -0.01842
  5 Cu   -0.01836    0.01216   -0.07531
  6 Cu    0.00308    0.00364   -0.03698
  7 Cu    0.02586    0.00808   -0.06512
  8 Cu    0.00229   -0.00439   -0.00300
  9 Cu    0.00605   -0.00161   -0.00780
 10 Cu    0.00366   -0.00611   -0.01149
 11 Cu    0.00548   -0.00149    0.00298
 12 Cu    0.00493   -0.00736   -0.00278
 13 Cu    0.00011   -0.01502   -0.01502
 14 Cu    0.00445   -0.00792    0.00944
 15 Cu    0.00398   -0.00700   -0.01736
 16 Cu    0.00019    0.00842    0.04166
 17 Cu    0.00221    0.00011    0.05047
 18 Cu   -0.00071    0.00644    0.04808
 19 Cu    0.01002   -0.00173    0.03780
 20 Cu   -0.00501    0.00237   -0.02776
 21 Cu   -0.01829    0.03504   -0.02115
 22 Cu   -0.01027    0.02925   -0.01097
 23 Cu    0.00733   -0.00412    0.00270
 24 Cu    0.00797   -0.00509   -0.00055
 25 Cu    0.00871   -0.00282    0.00037
 26 Cu    0.00400   -0.00415   -0.00226
 27 Cu    0.00962   -0.00725   -0.00147
 28 Cu    0.00536   -0.01125   -0.00623
 29 Cu    0.01275   -0.01057    0.00136
 30 Cu    0.00013   -0.00199    0.03892
 31 Cu   -0.00149   -0.00107    0.02958
 32 Cu    0.00704    0.04209    0.05901
 33 Cu   -0.00192    0.00781   -0.03101
 34 Cu    0.00038   -0.00245   -0.00420
 35 Cu    0.00941   -0.00056   -0.00272
 36 Cu    0.00442   -0.00800   -0.00385
 37 Cu   -0.00248   -0.00781   -0.00942
 38 Cu    0.00226    0.01096    0.04262
 39 Cu   -0.01070   -0.00242    0.04013
 40 Cu    0.00151    0.01058   -0.04385
 41 Cu    0.00632   -0.03665    0.02598
 42 Cu    0.02388    0.02737   -0.02069
 43 Cu    0.00963   -0.00114    0.00261
 44 Cu    0.00806   -0.00487   -0.00131
 45 Cu    0.00635   -0.01284   -0.01016
 46 Cu    0.00934   -0.00761    0.00242
 47 Cu    0.00503   -0.00812   -0.01145
 48 H     0.01097   -0.00294   -0.00515
 49 H    -0.01268   -0.00513    0.01443
 50 H     0.00571   -0.00711    0.01305
 51 H     0.02090    0.04628    0.04611
 52 H    -0.11491   -0.10433   -0.07334
 53 H     0.01333    0.00302    0.00793
 54 H     0.00847    0.00067    0.00787
 55 H    -0.00199    0.00455   -0.00071
 56 H     0.01176    0.03499    0.02657
 57 H     0.01139    0.00909    0.00008
 58 H     0.01346    0.01768    0.00738
 59 H     0.00045   -0.00201    0.00032
 60 H    -0.00085   -0.00178   -0.00656
 61 H     0.00470   -0.01119    0.00546
 62 H     0.00031   -0.01030   -0.00205
 63 H     0.03376    0.02459    0.03018
 64 H     0.02372    0.02680    0.01184
 65 O     0.00579   -0.00124   -0.00030
 66 O     0.01999    0.05076    0.04868
 67 O     0.00069   -0.00240   -0.00591
 68 O     0.00784    0.00574   -0.00139
 69 O     0.02284    0.01221    0.00286
 70 O    -0.00764    0.00662    0.00893
 71 O     0.00002    0.00975    0.00921
 72 O     0.03457    0.02463    0.00108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187524    1.508188   14.207943    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452976    3.723582   14.198470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737854    1.495721   14.183725    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020394    3.725285   14.197493    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333351    4.485867   16.281126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042376    2.244195   16.333233    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748221    4.482096   16.388115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475299    2.255011   16.350111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732991    5.929235   14.227406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022207    8.176374   14.188932    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300721    5.949731   14.199059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590032    8.176450   14.186313    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595216    6.716011   16.286449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312054    8.931994   16.285226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024781    6.707315   16.286258    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294617    1.503998   14.207357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588302    3.719908   14.187248    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157036    4.486402   16.264553    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609146    2.249886   16.273818    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163303    5.950602   14.189539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448426    8.175352   14.184385    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737604    8.909205   16.260725    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444448    6.702665   16.283660    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172348    8.933311   16.272816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309564    1.223114   20.069349    ( 0.0000,  0.0000,  0.0000)
  49 H      7.160531    2.095735   19.073053    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885688    2.059312   20.873172    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041166    4.200100   19.715208    ( 0.0000,  0.0000,  0.0000)
  52 H      3.807475    2.983990   17.263838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770710    3.556712   20.074581    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981085    4.724551   19.059659    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534096    1.251727   20.757631    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347435    3.359522   20.048893    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440356    5.838270   20.837351    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693252    6.542020   20.948295    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805556    8.663713   20.060608    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993747    8.746356   19.026313    ( 0.0000,  0.0000,  0.0000)
  61 H      0.592867    7.805160   20.449268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963769    8.441047   18.997688    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691345    5.524230   20.331862    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562628    7.104840   20.557427    ( 0.0000,  0.0000,  0.0000)
  65 O      7.518264    2.115067   19.994466    ( 0.0000,  0.0000,  0.0000)
  66 O      4.018013    4.159757   19.497296    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090836    8.646894   19.956519    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907354    2.134525   21.042963    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.007408    6.702731   21.059987    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822810    8.678529   19.995529    ( 0.0000,  0.0000,  0.0000)
  71 O      1.261930    4.439082   19.963761    ( 0.0000,  0.0000,  0.0000)
  72 O      5.092942    6.307460   20.829278    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.15   +inf  -266.394650    3             
iter:   2  15:34:57  -6.35  -4.02  -266.394446    3             
iter:   3  15:36:03  -6.77  -4.13  -266.394353    2             
iter:   4  15:37:08  -6.65  -4.26  -266.394305    2             
iter:   5  15:38:13  -6.57  -4.43  -266.394322    2             
iter:   6  15:39:18  -7.28  -4.69  -266.394302    2             
iter:   7  15:40:23  -6.92  -4.73  -266.394293    2             
iter:   8  15:41:28  -7.98  -4.89  -266.394292    2             

Converged after 8 iterations.

Dipole moment: (33.390090, 25.949869, -1.056223) |e|*Ang

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

Kinetic:       -609.313372
Potential:     +456.959637
External:        +0.000000
XC:            -124.696314
Entropy (-ST):   -0.539494
Local:          +10.925504
--------------------------
Free energy:   -266.664039
Extrapolated:  -266.394292

Fermi level: -3.19061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46832    0.23536
  0   295     -3.36299    0.21215
  0   296     -3.31554    0.19429
  0   297     -3.21563    0.14056

  1   294     -3.58400    0.24520
  1   295     -3.47048    0.23565
  1   296     -3.42249    0.22760
  1   297     -3.30780    0.19087



Forces in eV/Ang:
  0 Cu   -0.00074    0.00404    0.04813
  1 Cu    0.00365   -0.00539    0.05028
  2 Cu    0.00162   -0.00364    0.03677
  3 Cu   -0.00097   -0.00405    0.05303
  4 Cu    0.00153    0.02629   -0.01978
  5 Cu   -0.01806    0.01118   -0.07722
  6 Cu    0.00317    0.00365   -0.03643
  7 Cu    0.02659    0.00790   -0.06596
  8 Cu    0.00285   -0.00332   -0.00142
  9 Cu    0.00610   -0.00108   -0.00677
 10 Cu    0.00273   -0.00607   -0.01038
 11 Cu    0.00471   -0.00092    0.00160
 12 Cu    0.00475   -0.00706   -0.00516
 13 Cu    0.00443   -0.01611   -0.01751
 14 Cu    0.00593   -0.00768    0.00878
 15 Cu    0.00417   -0.00681   -0.01022
 16 Cu    0.00044    0.00769    0.04350
 17 Cu    0.00291    0.00044    0.05158
 18 Cu   -0.00117    0.00599    0.04950
 19 Cu    0.00963   -0.00135    0.03951
 20 Cu   -0.00523    0.00187   -0.02767
 21 Cu   -0.01819    0.03469   -0.01973
 22 Cu   -0.01010    0.02903   -0.01012
 23 Cu    0.00754   -0.00372    0.00093
 24 Cu    0.00653   -0.00602   -0.00195
 25 Cu    0.00801   -0.00371   -0.00053
 26 Cu    0.00376   -0.00360   -0.00252
 27 Cu    0.00883   -0.00604   -0.00277
 28 Cu    0.00604   -0.01304   -0.00644
 29 Cu    0.01210   -0.00885   -0.00055
 30 Cu    0.00047   -0.00119    0.03992
 31 Cu   -0.00124   -0.00144    0.03045
 32 Cu    0.00584    0.04213    0.05800
 33 Cu   -0.00275    0.00807   -0.03314
 34 Cu    0.00077   -0.00259   -0.00634
 35 Cu    0.00746   -0.00083   -0.00418
 36 Cu    0.00373   -0.00793   -0.00532
 37 Cu    0.00291   -0.00782   -0.00866
 38 Cu    0.00248    0.01047    0.04348
 39 Cu   -0.01105   -0.00216    0.04126
 40 Cu    0.00239    0.01029   -0.04388
 41 Cu    0.00646   -0.03722    0.02655
 42 Cu    0.02458    0.02832   -0.02107
 43 Cu    0.00903   -0.00162    0.00165
 44 Cu    0.00715   -0.00572   -0.00249
 45 Cu    0.00428   -0.01239   -0.00975
 46 Cu    0.00742   -0.00605   -0.00000
 47 Cu    0.00593   -0.00530   -0.00993
 48 H     0.01198   -0.00559   -0.00472
 49 H    -0.00876   -0.00454    0.02259
 50 H     0.00926   -0.00778    0.01255
 51 H     0.01403    0.04580    0.04794
 52 H    -0.11812   -0.10722   -0.07868
 53 H     0.01160    0.00111    0.00744
 54 H     0.00818    0.00070    0.00592
 55 H    -0.00051    0.00392   -0.00020
 56 H     0.01164    0.03861    0.02706
 57 H     0.00235    0.02662    0.00504
 58 H     0.00591    0.01844    0.00525
 59 H     0.00847   -0.00137   -0.00088
 60 H     0.00236   -0.00053   -0.02326
 61 H     0.00296   -0.01094    0.00582
 62 H     0.00114   -0.00930    0.00136
 63 H     0.03841    0.03665    0.03863
 64 H     0.00923    0.04844    0.00393
 65 O     0.00045    0.00072   -0.00877
 66 O     0.02696    0.05030    0.04862
 67 O     0.00032   -0.00347   -0.00916
 68 O     0.00239    0.00478   -0.00268
 69 O     0.04000   -0.00562   -0.00043
 70 O    -0.01922    0.00590    0.02603
 71 O    -0.00000    0.01090    0.01083
 72 O     0.04436   -0.01061   -0.00005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.187220    1.507732   14.207419    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453256    3.723442   14.197751    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738153    1.495509   14.183277    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020907    3.725179   14.197563    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333367    4.485365   16.281286    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040628    2.244285   16.334288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747819    4.481530   16.387745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474911    2.254675   16.348207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733495    5.929011   14.227483    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022697    8.176028   14.188891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301161    5.949531   14.199073    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590194    8.176071   14.186185    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595656    6.715431   16.286543    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311890    8.931965   16.285097    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025418    6.706593   16.286443    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294291    1.504072   14.207601    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588798    3.719944   14.187264    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157144    4.485799   16.264480    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607931    2.249379   16.273346    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163903    5.950609   14.189630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448973    8.175133   14.184395    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737917    8.908674   16.260455    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445225    6.702093   16.283959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172318    8.932520   16.272209    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310055    1.223071   20.069216    ( 0.0000,  0.0000,  0.0000)
  49 H      7.160227    2.095460   19.073445    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886038    2.058986   20.873546    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042723    4.200814   19.715508    ( 0.0000,  0.0000,  0.0000)
  52 H      3.806929    2.985247   17.265969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772392    3.556582   20.074739    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982392    4.724358   19.059743    ( 0.0000,  0.0000,  0.0000)
  55 H      4.533944    1.252154   20.757433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.348354    3.359173   20.049090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441111    5.837435   20.837004    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694045    6.541529   20.949055    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805645    8.663344   20.060761    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993662    8.746041   19.026322    ( 0.0000,  0.0000,  0.0000)
  61 H      0.593536    7.804571   20.449317    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963773    8.440333   18.997569    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692764    5.524835   20.331653    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563572    7.105375   20.557818    ( 0.0000,  0.0000,  0.0000)
  65 O      7.518820    2.115053   19.994473    ( 0.0000,  0.0000,  0.0000)
  66 O      4.019525    4.159966   19.497823    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091068    8.646408   19.956321    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907750    2.134646   21.043147    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.006498    6.701951   21.060116    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822853    8.678707   19.995699    ( 0.0000,  0.0000,  0.0000)
  71 O      1.263324    4.439023   19.963808    ( 0.0000,  0.0000,  0.0000)
  72 O      5.093814    6.307953   20.829424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:12  -5.08   +inf  -266.394853    3             
iter:   2  15:44:17  -6.30  -4.01  -266.394613    2             
iter:   3  15:45:22  -6.86  -4.14  -266.394546    2             
iter:   4  15:46:27  -6.31  -4.26  -266.394483    2             
iter:   5  15:47:33  -6.77  -4.46  -266.394509    2             
iter:   6  15:48:38  -7.21  -4.61  -266.394490    2             
iter:   7  15:49:43  -7.03  -4.79  -266.394481    2             
iter:   8  15:50:48  -7.73  -5.01  -266.394475    2             

Converged after 8 iterations.

Dipole moment: (33.336516, 25.985188, -1.056416) |e|*Ang

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

Kinetic:       -609.274523
Potential:     +456.927631
External:        +0.000000
XC:            -124.702193
Entropy (-ST):   -0.539537
Local:          +10.924380
--------------------------
Free energy:   -266.664243
Extrapolated:  -266.394475

Fermi level: -3.19050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46826    0.23536
  0   295     -3.36269    0.21209
  0   296     -3.31542    0.19429
  0   297     -3.21553    0.14056

  1   294     -3.58402    0.24521
  1   295     -3.47048    0.23567
  1   296     -3.42227    0.22758
  1   297     -3.30782    0.19093



Forces in eV/Ang:
  0 Cu   -0.00033    0.00377    0.04845
  1 Cu    0.00372   -0.00533    0.05035
  2 Cu    0.00144   -0.00383    0.03743
  3 Cu   -0.00083   -0.00387    0.05350
  4 Cu    0.00191    0.02601   -0.02018
  5 Cu   -0.01825    0.01090   -0.07672
  6 Cu    0.00379    0.00349   -0.03549
  7 Cu    0.02704    0.00732   -0.06559
  8 Cu    0.00359   -0.00251    0.00059
  9 Cu    0.00553   -0.00147   -0.00444
 10 Cu    0.00147   -0.00627   -0.00784
 11 Cu    0.00323   -0.00203    0.00291
 12 Cu    0.00472   -0.00713   -0.00448
 13 Cu    0.00850   -0.01728   -0.01843
 14 Cu    0.00719   -0.00681    0.01024
 15 Cu    0.00546   -0.00641   -0.00418
 16 Cu    0.00024    0.00821    0.04349
 17 Cu    0.00240    0.00036    0.05194
 18 Cu   -0.00082    0.00631    0.04960
 19 Cu    0.00999   -0.00157    0.03955
 20 Cu   -0.00468    0.00154   -0.02801
 21 Cu   -0.01768    0.03478   -0.01979
 22 Cu   -0.00959    0.02933   -0.00965
 23 Cu    0.00677   -0.00355    0.00141
 24 Cu    0.00595   -0.00512   -0.00088
 25 Cu    0.00872   -0.00393    0.00050
 26 Cu    0.00360   -0.00229   -0.00115
 27 Cu    0.00884   -0.00547   -0.00249
 28 Cu    0.00611   -0.01423   -0.00514
 29 Cu    0.01098   -0.00724    0.00021
 30 Cu    0.00024   -0.00179    0.04026
 31 Cu   -0.00144   -0.00126    0.03083
 32 Cu    0.00537    0.04162    0.05898
 33 Cu   -0.00275    0.00773   -0.03333
 34 Cu    0.00152   -0.00383   -0.00594
 35 Cu    0.00679   -0.00201   -0.00361
 36 Cu    0.00284   -0.00729   -0.00525
 37 Cu    0.00554   -0.00759   -0.00750
 38 Cu    0.00232    0.01082    0.04392
 39 Cu   -0.01091   -0.00228    0.04161
 40 Cu    0.00232    0.01039   -0.04312
 41 Cu    0.00685   -0.03729    0.02667
 42 Cu    0.02462    0.02872   -0.02141
 43 Cu    0.00825   -0.00226    0.00268
 44 Cu    0.00563   -0.00556   -0.00231
 45 Cu    0.00380   -0.01174   -0.00797
 46 Cu    0.00538   -0.00563    0.00029
 47 Cu    0.00596   -0.00374   -0.00892
 48 H     0.01104   -0.00573   -0.00475
 49 H    -0.00861   -0.00394    0.02087
 50 H     0.01074   -0.00800    0.01200
 51 H     0.01168    0.04467    0.04836
 52 H    -0.11969   -0.11022   -0.08488
 53 H     0.00946    0.00053    0.00660
 54 H     0.00719    0.00079    0.00399
 55 H     0.00125    0.00402    0.00072
 56 H     0.01192    0.04147    0.02774
 57 H     0.00089    0.02957    0.00625
 58 H     0.00593    0.01932    0.00347
 59 H     0.00679   -0.00073   -0.00105
 60 H     0.00201   -0.00068   -0.01901
 61 H     0.00160   -0.01062    0.00583
 62 H     0.00125   -0.00878    0.00145
 63 H     0.03507    0.03328    0.03759
 64 H     0.00701    0.05000    0.00245
 65 O     0.00116   -0.00001   -0.00597
 66 O     0.02837    0.04628    0.04630
 67 O    -0.00257   -0.00200   -0.00908
 68 O    -0.00010    0.00246   -0.00407
 69 O     0.04222   -0.00898   -0.00197
 70 O    -0.01558    0.00621    0.02034
 71 O    -0.00407    0.01214    0.01309
 72 O     0.04701   -0.00869    0.00441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186889    1.507237   14.206885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453577    3.723275   14.196970    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738446    1.495253   14.182836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021445    3.725028   14.197663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333342    4.484770   16.281453    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038734    2.244382   16.335475    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747421    4.480846   16.387314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474467    2.254290   16.346212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734071    5.928763   14.227533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023232    8.175622   14.188849    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301695    5.949268   14.199109    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590367    8.175674   14.186066    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596157    6.714784   16.286619    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311698    8.931837   16.284948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026149    6.705826   16.286617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293916    1.504119   14.207841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589334    3.719953   14.187251    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157223    4.485097   16.264343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606675    2.248784   16.272822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164594    5.950588   14.189754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449569    8.174852   14.184382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738221    8.908070   16.260137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446037    6.701459   16.284248    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172298    8.931687   16.271508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310634    1.222969   20.069069    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159964    2.095163   19.074011    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886511    2.058587   20.873975    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044470    4.201560   19.715850    ( 0.0000,  0.0000,  0.0000)
  52 H      3.806323    2.986789   17.268353    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774327    3.556382   20.074879    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983941    4.724112   19.059783    ( 0.0000,  0.0000,  0.0000)
  55 H      4.533822    1.252588   20.757231    ( 0.0000,  0.0000,  0.0000)
  56 H      4.349470    3.358837   20.049373    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441858    5.836651   20.836667    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694884    6.540902   20.949869    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805868    8.662923   20.060924    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993620    8.745680   19.026102    ( 0.0000,  0.0000,  0.0000)
  61 H      0.594279    7.803862   20.449387    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963796    8.439504   18.997481    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694471    5.525675   20.331530    ( 0.0000,  0.0000,  0.0000)
  64 H      4.564457    7.106276   20.558152    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519375    2.115045   19.994395    ( 0.0000,  0.0000,  0.0000)
  66 O      4.021423    4.160067   19.498338    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091265    8.645852   19.956043    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908143    2.134774   21.043257    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.005150    6.700718   21.060207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822753    8.678915   19.996116    ( 0.0000,  0.0000,  0.0000)
  71 O      1.264870    4.438992   19.963893    ( 0.0000,  0.0000,  0.0000)
  72 O      5.094894    6.307992   20.829604    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.00   +inf  -266.395836    3             
iter:   2  15:53:37  -5.40  -3.64  -266.395473    3             
iter:   3  15:54:42  -6.27  -3.73  -266.394657    2             
iter:   4  15:55:47  -6.68  -4.22  -266.394618    2             
iter:   5  15:56:52  -6.79  -4.36  -266.394639    2             
iter:   6  15:57:57  -7.39  -4.47  -266.394625    2             
iter:   7  15:59:02  -7.17  -4.67  -266.394606    2             
iter:   8  16:00:08  -8.00  -4.94  -266.394601    2             

Converged after 8 iterations.

Dipole moment: (33.251462, 26.026927, -1.055483) |e|*Ang

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

Kinetic:       -609.254223
Potential:     +456.910722
External:        +0.000000
XC:            -124.705162
Entropy (-ST):   -0.539604
Local:          +10.923864
--------------------------
Free energy:   -266.664403
Extrapolated:  -266.394601

Fermi level: -3.19026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46811    0.23538
  0   295     -3.36225    0.21203
  0   296     -3.31518    0.19429
  0   297     -3.21526    0.14055

  1   294     -3.58389    0.24521
  1   295     -3.47038    0.23569
  1   296     -3.42191    0.22756
  1   297     -3.30759    0.19094



Forces in eV/Ang:
  0 Cu   -0.00085    0.00442    0.04707
  1 Cu    0.00335   -0.00575    0.04938
  2 Cu    0.00172   -0.00335    0.03577
  3 Cu   -0.00107   -0.00425    0.05192
  4 Cu    0.00318    0.02583   -0.02248
  5 Cu   -0.01784    0.01043   -0.07948
  6 Cu    0.00378    0.00297   -0.03586
  7 Cu    0.02723    0.00732   -0.06735
  8 Cu    0.00502   -0.00086    0.00150
  9 Cu    0.00605   -0.00065   -0.00230
 10 Cu    0.00062   -0.00574   -0.00675
 11 Cu    0.00144   -0.00143    0.00272
 12 Cu    0.00402   -0.00573   -0.00606
 13 Cu    0.01317   -0.01777   -0.02139
 14 Cu    0.00878   -0.00457    0.01008
 15 Cu    0.00773   -0.00456    0.00389
 16 Cu    0.00045    0.00752    0.04232
 17 Cu    0.00303    0.00082    0.05019
 18 Cu   -0.00147    0.00571    0.04835
 19 Cu    0.00957   -0.00106    0.03820
 20 Cu   -0.00487    0.00146   -0.02921
 21 Cu   -0.01789    0.03410   -0.01934
 22 Cu   -0.00878    0.02898   -0.00999
 23 Cu    0.00666   -0.00364    0.00132
 24 Cu    0.00391   -0.00593   -0.00163
 25 Cu    0.00731   -0.00472    0.00101
 26 Cu    0.00320   -0.00216   -0.00136
 27 Cu    0.00751   -0.00558   -0.00337
 28 Cu    0.00610   -0.01620   -0.00530
 29 Cu    0.00919   -0.00686   -0.00070
 30 Cu    0.00048   -0.00112    0.03879
 31 Cu   -0.00087   -0.00176    0.02944
 32 Cu    0.00446    0.04183    0.05710
 33 Cu   -0.00282    0.00742   -0.03655
 34 Cu    0.00150   -0.00392   -0.00766
 35 Cu    0.00470   -0.00207   -0.00417
 36 Cu    0.00267   -0.00594   -0.00611
 37 Cu    0.01012   -0.00600   -0.00712
 38 Cu    0.00278    0.01016    0.04221
 39 Cu   -0.01117   -0.00193    0.04014
 40 Cu    0.00342    0.01048   -0.04419
 41 Cu    0.00683   -0.03731    0.02595
 42 Cu    0.02533    0.02922   -0.02291
 43 Cu    0.00767   -0.00310    0.00256
 44 Cu    0.00480   -0.00646   -0.00335
 45 Cu    0.00255   -0.01170   -0.00696
 46 Cu    0.00409   -0.00568   -0.00179
 47 Cu    0.00690   -0.00198   -0.00772
 48 H     0.00866   -0.00315   -0.00531
 49 H    -0.01275   -0.00373    0.00923
 50 H     0.00804   -0.00786    0.01243
 51 H     0.01796    0.04373    0.04698
 52 H    -0.12269   -0.11365   -0.09104
 53 H     0.00903    0.00101    0.00557
 54 H     0.00766    0.00033    0.00291
 55 H     0.00243    0.00373    0.00143
 56 H     0.01382    0.04165    0.02988
 57 H     0.01114    0.01021    0.00169
 58 H     0.01599    0.01996    0.00318
 59 H    -0.00477   -0.00055   -0.00005
 60 H    -0.00198   -0.00272    0.00648
 61 H     0.00175   -0.01050    0.00521
 62 H     0.00066   -0.00976   -0.00281
 63 H     0.02497    0.01358    0.02578
 64 H     0.02279    0.02566    0.01013
 65 O     0.00823   -0.00399    0.00843
 66 O     0.01596    0.04843    0.04495
 67 O    -0.00483   -0.00204   -0.00228
 68 O     0.00238   -0.00089   -0.00420
 69 O     0.01666    0.01338    0.00370
 70 O     0.00430    0.00493   -0.00859
 71 O    -0.00395    0.00790    0.01228
 72 O     0.04387    0.04340    0.00908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186546    1.506720   14.206356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453954    3.723085   14.196148    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738718    1.494954   14.182426    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021983    3.724830   14.197796    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333254    4.484086   16.281608    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036728    2.244487   16.336789    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747049    4.480050   16.386796    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473986    2.253878   16.344230    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734728    5.928487   14.227547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023788    8.175135   14.188795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302320    5.948917   14.199181    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590545    8.175262   14.185956    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596707    6.714055   16.286658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311467    8.931563   16.284771    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026961    6.705014   16.286761    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293476    1.504131   14.208051    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589885    3.719928   14.187195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157261    4.484297   16.264111    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605440    2.248108   16.272246    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165383    5.950520   14.189915    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450209    8.174484   14.184324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738493    8.907383   16.259781    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446866    6.700750   16.284491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172301    8.930832   16.270714    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311283    1.222830   20.068902    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159699    2.094842   19.074614    ( 0.0000,  0.0000,  0.0000)
  50 H      5.887094    2.058100   20.874475    ( 0.0000,  0.0000,  0.0000)
  51 H      3.046532    4.202301   19.716199    ( 0.0000,  0.0000,  0.0000)
  52 H      3.805674    2.988692   17.270994    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776564    3.556098   20.074976    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985795    4.723786   19.059745    ( 0.0000,  0.0000,  0.0000)
  55 H      4.533757    1.253021   20.757036    ( 0.0000,  0.0000,  0.0000)
  56 H      4.350855    3.358502   20.049779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442741    5.835632   20.836272    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695920    6.540096   20.950741    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806089    8.662438   20.061117    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993575    8.745230   19.025971    ( 0.0000,  0.0000,  0.0000)
  61 H      0.595113    7.803006   20.449471    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963834    8.438519   18.997372    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696368    5.526500   20.331325    ( 0.0000,  0.0000,  0.0000)
  64 H      4.565491    7.107251   20.558523    ( 0.0000,  0.0000,  0.0000)
  65 O      7.520033    2.114984   19.994424    ( 0.0000,  0.0000,  0.0000)
  66 O      4.023610    4.160036   19.498790    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091385    8.645204   19.955769    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908565    2.134856   21.043272    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.003647    6.699241   21.060330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822767    8.679134   19.996417    ( 0.0000,  0.0000,  0.0000)
  71 O      1.266606    4.438928   19.964006    ( 0.0000,  0.0000,  0.0000)
  72 O      5.096160    6.308215   20.829893    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.93   +inf  -266.395077    3             
iter:   2  16:02:56  -6.16  -3.88  -266.394706    3             
iter:   3  16:04:01  -6.34  -4.08  -266.394585    3             
iter:   4  16:05:07  -6.94  -4.23  -266.394590    2             
iter:   5  16:06:12  -6.43  -4.25  -266.394599    2             
iter:   6  16:07:17  -7.39  -4.56  -266.394571    2             
iter:   7  16:08:22  -6.63  -4.64  -266.394560    2             
iter:   8  16:09:28  -7.99  -4.85  -266.394559    2             

Converged after 8 iterations.

Dipole moment: (33.152394, 26.074820, -1.055306) |e|*Ang

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

Kinetic:       -609.250107
Potential:     +456.908391
External:        +0.000000
XC:            -124.706120
Entropy (-ST):   -0.539651
Local:          +10.923102
--------------------------
Free energy:   -266.664384
Extrapolated:  -266.394559

Fermi level: -3.18989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46773    0.23537
  0   295     -3.36167    0.21196
  0   296     -3.31482    0.19430
  0   297     -3.21486    0.14053

  1   294     -3.58366    0.24522
  1   295     -3.47011    0.23570
  1   296     -3.42138    0.22753
  1   297     -3.30737    0.19101



Forces in eV/Ang:
  0 Cu    0.00030    0.00333    0.04761
  1 Cu    0.00384   -0.00473    0.04928
  2 Cu    0.00123   -0.00416    0.03714
  3 Cu   -0.00050   -0.00324    0.05266
  4 Cu    0.00386    0.02631   -0.02317
  5 Cu   -0.01849    0.00997   -0.07839
  6 Cu    0.00473    0.00405   -0.03543
  7 Cu    0.02796    0.00620   -0.06717
  8 Cu    0.00567    0.00016    0.00324
  9 Cu    0.00376   -0.00172   -0.00074
 10 Cu   -0.00111   -0.00607   -0.00395
 11 Cu    0.00048   -0.00338    0.00217
 12 Cu    0.00590   -0.00707   -0.00573
 13 Cu    0.01979   -0.02165   -0.02299
 14 Cu    0.00873   -0.00300    0.01093
 15 Cu    0.00990   -0.00453    0.01080
 16 Cu   -0.00029    0.00881    0.04283
 17 Cu    0.00164   -0.00020    0.05181
 18 Cu   -0.00010    0.00679    0.04888
 19 Cu    0.01034   -0.00236    0.03905
 20 Cu   -0.00383   -0.00042   -0.02969
 21 Cu   -0.01631    0.03467   -0.02079
 22 Cu   -0.00869    0.02993   -0.00973
 23 Cu    0.00497   -0.00341    0.00037
 24 Cu    0.00378   -0.00381   -0.00185
 25 Cu    0.00886   -0.00422   -0.00104
 26 Cu    0.00344   -0.00058   -0.00126
 27 Cu    0.00858   -0.00358   -0.00360
 28 Cu    0.00663   -0.01456   -0.00395
 29 Cu    0.00692   -0.00390   -0.00079
 30 Cu   -0.00019   -0.00255    0.03956
 31 Cu   -0.00192   -0.00065    0.02996
 32 Cu    0.00393    0.04072    0.05885
 33 Cu   -0.00322    0.00788   -0.03635
 34 Cu    0.00348   -0.00546   -0.00632
 35 Cu    0.00441   -0.00388   -0.00452
 36 Cu    0.00145   -0.00532   -0.00622
 37 Cu    0.01159   -0.00665   -0.00580
 38 Cu    0.00214    0.01130    0.04359
 39 Cu   -0.01051   -0.00283    0.04120
 40 Cu    0.00235    0.00958   -0.04315
 41 Cu    0.00779   -0.03850    0.02516
 42 Cu    0.02512    0.02999   -0.02401
 43 Cu    0.00535   -0.00345    0.00113
 44 Cu    0.00149   -0.00501   -0.00390
 45 Cu    0.00210   -0.00923   -0.00534
 46 Cu    0.00089   -0.00405   -0.00151
 47 Cu    0.00658    0.00003   -0.00664
 48 H     0.00652   -0.00162   -0.00573
 49 H    -0.01518   -0.00329    0.00158
 50 H     0.00319   -0.00737    0.01296
 51 H     0.02394    0.04264    0.04569
 52 H    -0.12418   -0.11858   -0.09771
 53 H     0.00759    0.00135    0.00469
 54 H     0.00829   -0.00068    0.00400
 55 H     0.00248    0.00079    0.00114
 56 H     0.01601    0.04108    0.03216
 57 H     0.02140   -0.00922   -0.00292
 58 H     0.02452    0.02010    0.00253
 59 H    -0.01205   -0.00017    0.00054
 60 H    -0.00435   -0.00379    0.02205
 61 H     0.00169   -0.01071    0.00459
 62 H     0.00008   -0.01041   -0.00590
 63 H     0.01826    0.00025    0.01856
 64 H     0.03733    0.00271    0.01727
 65 O     0.01251   -0.00636    0.01647
 66 O     0.00485    0.05204    0.04404
 67 O    -0.00520   -0.00215    0.00225
 68 O     0.00857   -0.00093   -0.00269
 69 O    -0.00461    0.03369    0.00858
 70 O     0.01488    0.00352   -0.02502
 71 O    -0.00547    0.00595    0.00964
 72 O     0.03761    0.08122    0.00900

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.186197    1.506198   14.205861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454351    3.722855   14.195310    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738935    1.494605   14.182104    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022501    3.724548   14.197952    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333120    4.483284   16.281756    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034708    2.244545   16.338222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746706    4.479159   16.386190    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473495    2.253437   16.342386    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735445    5.928184   14.227501    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024361    8.174594   14.188724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303067    5.948476   14.199261    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590729    8.174860   14.185860    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597325    6.713272   16.286653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311197    8.931154   16.284589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027821    6.704208   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     6.292999    1.504079   14.208251    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590440    3.719836   14.187087    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157230    4.483399   16.263774    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604257    2.247335   16.271636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166240    5.950394   14.190091    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450839    8.174044   14.184206    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738715    8.906648   16.259410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447657    6.699987   16.284684    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172322    8.929989   16.269840    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311969    1.222672   20.068708    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159400    2.094498   19.075124    ( 0.0000,  0.0000,  0.0000)
  50 H      5.887720    2.057523   20.875056    ( 0.0000,  0.0000,  0.0000)
  51 H      3.049037    4.202990   19.716509    ( 0.0000,  0.0000,  0.0000)
  52 H      3.805029    2.990973   17.273845    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779113    3.555717   20.075001    ( 0.0000,  0.0000,  0.0000)
  54 H      0.988001    4.723348   19.059629    ( 0.0000,  0.0000,  0.0000)
  55 H      4.533761    1.253395   20.756844    ( 0.0000,  0.0000,  0.0000)
  56 H      4.352574    3.358136   20.050348    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443938    5.834019   20.835734    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697308    6.539069   20.951664    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806193    8.661884   20.061353    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993491    8.744661   19.026193    ( 0.0000,  0.0000,  0.0000)
  61 H      0.596045    7.801977   20.449560    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963879    8.437347   18.997192    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698351    5.527067   20.330895    ( 0.0000,  0.0000,  0.0000)
  64 H      4.566917    7.107909   20.559048    ( 0.0000,  0.0000,  0.0000)
  65 O      7.520872    2.114821   19.994705    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025931    4.159883   19.499128    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091410    8.644449   19.955575    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909120    2.134881   21.043203    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002328    6.697800   21.060569    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823081    8.679338   19.996323    ( 0.0000,  0.0000,  0.0000)
  71 O      1.268531    4.438783   19.964096    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097510    6.309239   20.830301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.82   +inf  -266.395184    3             
iter:   2  16:12:16  -5.97  -3.86  -266.394762    3             
iter:   3  16:13:21  -6.46  -3.96  -266.394554    2             
iter:   4  16:14:26  -6.17  -4.11  -266.394450    2             
iter:   5  16:15:32  -6.30  -4.29  -266.394497    2             
iter:   6  16:16:37  -6.96  -4.46  -266.394457    2             
iter:   7  16:17:42  -6.78  -4.60  -266.394431    2             
iter:   8  16:18:47  -7.26  -4.77  -266.394427    2             
iter:   9  16:19:52  -7.63  -4.87  -266.394427    2             

Converged after 9 iterations.

Dipole moment: (33.062729, 26.125044, -1.055675) |e|*Ang

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

Kinetic:       -609.240912
Potential:     +456.902632
External:        +0.000000
XC:            -124.708389
Entropy (-ST):   -0.539701
Local:          +10.922092
--------------------------
Free energy:   -266.664278
Extrapolated:  -266.394427

Fermi level: -3.18978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46768    0.23538
  0   295     -3.36133    0.21189
  0   296     -3.31475    0.19431
  0   297     -3.21471    0.14050

  1   294     -3.58371    0.24523
  1   295     -3.47016    0.23572
  1   296     -3.42113    0.22750
  1   297     -3.30735    0.19104



Forces in eV/Ang:
  0 Cu   -0.00037    0.00382    0.04882
  1 Cu    0.00370   -0.00526    0.05100
  2 Cu    0.00131   -0.00394    0.03777
  3 Cu   -0.00103   -0.00375    0.05346
  4 Cu    0.00551    0.02561   -0.02364
  5 Cu   -0.01813    0.00932   -0.07922
  6 Cu    0.00464    0.00317   -0.03419
  7 Cu    0.02831    0.00611   -0.06671
  8 Cu    0.00678    0.00086    0.00449
  9 Cu    0.00418   -0.00181    0.00220
 10 Cu   -0.00133   -0.00592   -0.00195
 11 Cu   -0.00048   -0.00327    0.00230
 12 Cu    0.00591   -0.00602   -0.00471
 13 Cu    0.02467   -0.02321   -0.02447
 14 Cu    0.00970    0.00098    0.01152
 15 Cu    0.01092   -0.00372    0.01964
 16 Cu    0.00025    0.00828    0.04422
 17 Cu    0.00250    0.00044    0.05222
 18 Cu   -0.00093    0.00642    0.04998
 19 Cu    0.01006   -0.00163    0.04006
 20 Cu   -0.00367   -0.00035   -0.02902
 21 Cu   -0.01608    0.03387   -0.01861
 22 Cu   -0.00775    0.02968   -0.00882
 23 Cu    0.00536   -0.00326    0.00145
 24 Cu    0.00199   -0.00411   -0.00148
 25 Cu    0.00687   -0.00428   -0.00017
 26 Cu    0.00313   -0.00036   -0.00058
 27 Cu    0.00694   -0.00281   -0.00146
 28 Cu    0.00755   -0.01456   -0.00278
 29 Cu    0.00526   -0.00414   -0.00049
 30 Cu    0.00037   -0.00191    0.04069
 31 Cu   -0.00130   -0.00130    0.03121
 32 Cu    0.00279    0.04070    0.05846
 33 Cu   -0.00354    0.00724   -0.03828
 34 Cu    0.00359   -0.00575   -0.00630
 35 Cu    0.00203   -0.00488   -0.00391
 36 Cu    0.00178   -0.00457   -0.00388
 37 Cu    0.01458   -0.00617   -0.00136
 38 Cu    0.00243    0.01089    0.04408
 39 Cu   -0.01115   -0.00239    0.04197
 40 Cu    0.00306    0.00965   -0.04270
 41 Cu    0.00794   -0.03835    0.02574
 42 Cu    0.02566    0.03065   -0.02431
 43 Cu    0.00428   -0.00369    0.00104
 44 Cu    0.00079   -0.00485   -0.00320
 45 Cu    0.00091   -0.00886   -0.00493
 46 Cu    0.00022   -0.00351   -0.00159
 47 Cu    0.00704    0.00134   -0.00185
 48 H     0.00654   -0.00427   -0.00517
 49 H    -0.01097   -0.00211    0.01003
 50 H     0.00268   -0.00717    0.01260
 51 H     0.01905    0.04182    0.04670
 52 H    -0.12650   -0.12429   -0.10546
 53 H     0.00404    0.00031    0.00427
 54 H     0.00796   -0.00146    0.00494
 55 H     0.00243   -0.00258    0.00032
 56 H     0.01646    0.04280    0.03234
 57 H     0.01713   -0.00031   -0.00026
 58 H     0.01888    0.02027    0.00025
 59 H    -0.00413    0.00086   -0.00063
 60 H    -0.00110   -0.00213    0.00341
 61 H    -0.00018   -0.01116    0.00466
 62 H     0.00046   -0.00943   -0.00255
 63 H     0.02413    0.01426    0.02901
 64 H     0.02925    0.01312    0.01271
 65 O     0.00710   -0.00311    0.00491
 66 O     0.00921    0.05443    0.04445
 67 O    -0.00154   -0.00297   -0.00172
 68 O     0.00913    0.00129    0.00016
 69 O     0.00924    0.02195    0.00576
 70 O    -0.00197    0.00266   -0.00260
 71 O    -0.00813    0.00809    0.00844
 72 O     0.03846    0.04484    0.00080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185865    1.505687   14.205440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454779    3.722572   14.194521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739073    1.494198   14.181942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022967    3.724163   14.198139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332924    4.482359   16.281917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032784    2.244517   16.339775    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746418    4.478234   16.385479    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473011    2.252980   16.340915    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736239    5.927855   14.227399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024912    8.173982   14.188639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303921    5.947921   14.199367    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590911    8.174479   14.185797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597985    6.712441   16.286635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310895    8.930579   16.284428    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028696    6.703414   16.286930    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292475    1.503939   14.208437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590943    3.719636   14.186925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157113    4.482401   16.263349    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603210    2.246453   16.271082    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167153    5.950189   14.190284    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451433    8.173519   14.184029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738844    8.905872   16.259036    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448372    6.699174   16.284809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172370    8.929199   16.268969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312695    1.222428   20.068498    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159161    2.094150   19.075684    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888387    2.056834   20.875726    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051994    4.203555   19.716760    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804442    2.993679   17.276833    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781976    3.555180   20.074912    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990647    4.722740   19.059420    ( 0.0000,  0.0000,  0.0000)
  55 H      4.533858    1.253612   20.756644    ( 0.0000,  0.0000,  0.0000)
  56 H      4.354722    3.357743   20.051114    ( 0.0000,  0.0000,  0.0000)
  57 H      0.445438    5.831808   20.835065    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699019    6.537733   20.952595    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806314    8.661257   20.061623    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993424    8.743971   19.026486    ( 0.0000,  0.0000,  0.0000)
  61 H      0.597062    7.800717   20.449654    ( 0.0000,  0.0000,  0.0000)
  62 H      0.963942    8.435952   18.996997    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700542    5.527569   20.330378    ( 0.0000,  0.0000,  0.0000)
  64 H      4.568659    7.108347   20.559669    ( 0.0000,  0.0000,  0.0000)
  65 O      7.521825    2.114592   19.995064    ( 0.0000,  0.0000,  0.0000)
  66 O      4.028499    4.159587   19.499296    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091387    8.643530   19.955409    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909856    2.134875   21.043084    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000972    6.696141   21.060891    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823436    8.679494   19.996184    ( 0.0000,  0.0000,  0.0000)
  71 O      1.270636    4.438568   19.964120    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098956    6.310487   20.830689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.76   +inf  -266.397001    3             
iter:   2  16:22:40  -5.01  -3.46  -266.396145    3             
iter:   3  16:23:45  -5.92  -3.54  -266.394173    2             
iter:   4  16:24:51  -6.34  -4.12  -266.394108    3             
iter:   5  16:25:56  -6.50  -4.26  -266.394135    2             
iter:   6  16:27:01  -7.09  -4.33  -266.394103    2             
iter:   7  16:28:06  -6.78  -4.57  -266.394080    2             
iter:   8  16:29:11  -7.78  -4.85  -266.394076    2             

Converged after 8 iterations.

Dipole moment: (32.966402, 26.175651, -1.054367) |e|*Ang

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

Kinetic:       -609.213896
Potential:     +456.881141
External:        +0.000000
XC:            -124.713096
Entropy (-ST):   -0.539778
Local:          +10.921664
--------------------------
Free energy:   -266.663965
Extrapolated:  -266.394076

Fermi level: -3.18954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46754    0.23540
  0   295     -3.36089    0.21182
  0   296     -3.31452    0.19431
  0   297     -3.21446    0.14049

  1   294     -3.58371    0.24524
  1   295     -3.47008    0.23574
  1   296     -3.42074    0.22747
  1   297     -3.30718    0.19107



Forces in eV/Ang:
  0 Cu   -0.00024    0.00442    0.04617
  1 Cu    0.00344   -0.00578    0.04810
  2 Cu    0.00151   -0.00317    0.03545
  3 Cu   -0.00083   -0.00420    0.05119
  4 Cu    0.00551    0.02460   -0.02558
  5 Cu   -0.01802    0.00965   -0.08093
  6 Cu    0.00489    0.00273   -0.03571
  7 Cu    0.02755    0.00567   -0.06867
  8 Cu    0.00931    0.00245    0.00333
  9 Cu    0.00346   -0.00172    0.00334
 10 Cu   -0.00263   -0.00553   -0.00225
 11 Cu   -0.00259   -0.00311    0.00155
 12 Cu    0.00619   -0.00412   -0.00545
 13 Cu    0.02863   -0.02380   -0.02802
 14 Cu    0.00989    0.00586    0.01006
 15 Cu    0.01556   -0.00065    0.02378
 16 Cu   -0.00011    0.00774    0.04151
 17 Cu    0.00229    0.00098    0.05012
 18 Cu   -0.00086    0.00580    0.04767
 19 Cu    0.00984   -0.00127    0.03778
 20 Cu   -0.00347   -0.00091   -0.03075
 21 Cu   -0.01580    0.03358   -0.01964
 22 Cu   -0.00671    0.02979   -0.00975
 23 Cu    0.00408   -0.00372    0.00224
 24 Cu    0.00019   -0.00355   -0.00197
 25 Cu    0.00510   -0.00362   -0.00073
 26 Cu    0.00300   -0.00071   -0.00197
 27 Cu    0.00608   -0.00323   -0.00245
 28 Cu    0.00727   -0.01429   -0.00404
 29 Cu    0.00174   -0.00493   -0.00233
 30 Cu    0.00003   -0.00155    0.03797
 31 Cu   -0.00123   -0.00175    0.02829
 32 Cu    0.00283    0.04046    0.05718
 33 Cu   -0.00254    0.00641   -0.04058
 34 Cu    0.00412   -0.00633   -0.00633
 35 Cu    0.00149   -0.00511   -0.00445
 36 Cu    0.00253   -0.00173   -0.00512
 37 Cu    0.01479   -0.00418   -0.00213
 38 Cu    0.00272    0.01018    0.04195
 39 Cu   -0.01073   -0.00192    0.03975
 40 Cu    0.00332    0.00986   -0.04392
 41 Cu    0.00834   -0.03822    0.02355
 42 Cu    0.02618    0.03050   -0.02619
 43 Cu    0.00305   -0.00440   -0.00056
 44 Cu   -0.00036   -0.00410   -0.00428
 45 Cu    0.00134   -0.00918   -0.00656
 46 Cu   -0.00007   -0.00441   -0.00325
 47 Cu    0.00739    0.00047   -0.00239
 48 H     0.00723   -0.00783   -0.00406
 49 H    -0.00648   -0.00099    0.02055
 50 H     0.00853   -0.00776    0.01161
 51 H     0.00900    0.04153    0.04918
 52 H    -0.12734   -0.13014   -0.11293
 53 H     0.00117   -0.00084    0.00403
 54 H     0.00774   -0.00149    0.00247
 55 H     0.00408   -0.00153    0.00029
 56 H     0.01573    0.04707    0.02978
 57 H     0.00500    0.02445    0.00631
 58 H     0.00671    0.02053   -0.00213
 59 H     0.00530    0.00173   -0.00225
 60 H     0.00305   -0.00040   -0.02047
 61 H    -0.00262   -0.01180    0.00506
 62 H     0.00108   -0.00871    0.00283
 63 H     0.03304    0.03526    0.04290
 64 H     0.01111    0.03980    0.00280
 65 O     0.00154    0.00082   -0.00699
 66 O     0.02018    0.05457    0.04951
 67 O     0.00211   -0.00480   -0.00635
 68 O     0.00071   -0.00106    0.00333
 69 O     0.03818   -0.00529   -0.00026
 70 O    -0.01926    0.00192    0.02355
 71 O    -0.00881    0.00803    0.01102
 72 O     0.04798   -0.01202   -0.00569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185609    1.505231   14.205078    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455217    3.722234   14.193820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739086    1.493741   14.181963    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023319    3.723667   14.198339    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332661    4.481350   16.282079    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031069    2.244386   16.341377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746195    4.477393   16.384611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472642    2.252583   16.339975    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737080    5.927490   14.227250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025385    8.173309   14.188529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304844    5.947258   14.199491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591084    8.174120   14.185742    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598662    6.711554   16.286580    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310546    8.929832   16.284263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029492    6.702628   16.286898    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291913    1.503689   14.208608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591365    3.719312   14.186691    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156915    4.481364   16.262800    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602331    2.245503   16.270582    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168087    5.949880   14.190456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451951    8.172921   14.183758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738871    8.905053   16.258625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448987    6.698291   16.284813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172454    8.928455   16.268102    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313476    1.221997   20.068300    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159110    2.093817   19.076541    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889235    2.056003   20.876465    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055206    4.203927   19.716966    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804017    2.996791   17.279827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.785112    3.554428   20.074676    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993778    4.721928   19.059032    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534103    1.253662   20.756437    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357327    3.357392   20.052021    ( 0.0000,  0.0000,  0.0000)
  57 H      0.446981    5.829484   20.834399    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700791    6.536020   20.953472    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806677    8.660561   20.061896    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993478    8.743181   19.026301    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598111    7.799174   20.449762    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964037    8.434319   18.996916    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703147    5.528460   20.330075    ( 0.0000,  0.0000,  0.0000)
  64 H      4.570307    7.109130   20.560155    ( 0.0000,  0.0000,  0.0000)
  65 O      7.522769    2.114375   19.995223    ( 0.0000,  0.0000,  0.0000)
  66 O      4.031586    4.159092   19.499352    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091392    8.642376   19.955177    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910596    2.134771   21.042982    ( 0.0000,  0.0000,  0.0000)
  69 O      0.001087    6.693569   21.061162    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823433    8.679572   19.996607    ( 0.0000,  0.0000,  0.0000)
  71 O      1.272920    4.438259   19.964115    ( 0.0000,  0.0000,  0.0000)
  72 O      5.100701    6.310595   20.830895    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.78   +inf  -266.394278    3             
iter:   2  16:32:01  -6.04  -3.82  -266.393817    3             
iter:   3  16:33:06  -6.36  -4.03  -266.393729    2             
iter:   4  16:34:11  -6.54  -4.05  -266.393636    2             
iter:   5  16:35:16  -6.17  -4.21  -266.393682    2             
iter:   6  16:36:21  -7.08  -4.52  -266.393638    2             
iter:   7  16:37:26  -6.44  -4.59  -266.393617    2             
iter:   8  16:38:32  -7.69  -4.74  -266.393621    2             

Converged after 8 iterations.

Dipole moment: (32.819014, 26.228805, -1.054557) |e|*Ang

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

Kinetic:       -609.221220
Potential:     +456.889779
External:        +0.000000
XC:            -124.712978
Entropy (-ST):   -0.539817
Local:          +10.920707
--------------------------
Free energy:   -266.663530
Extrapolated:  -266.393621

Fermi level: -3.18892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46688    0.23539
  0   295     -3.36012    0.21177
  0   296     -3.31401    0.19436
  0   297     -3.21373    0.14043

  1   294     -3.58322    0.24524
  1   295     -3.46958    0.23576
  1   296     -3.41998    0.22744
  1   297     -3.30662    0.19110



Forces in eV/Ang:
  0 Cu   -0.00060    0.00354    0.04923
  1 Cu    0.00372   -0.00493    0.05191
  2 Cu    0.00112   -0.00439    0.03795
  3 Cu   -0.00131   -0.00346    0.05340
  4 Cu    0.00848    0.02473   -0.02575
  5 Cu   -0.01770    0.00834   -0.08108
  6 Cu    0.00444    0.00280   -0.03390
  7 Cu    0.02862    0.00563   -0.06700
  8 Cu    0.00841    0.00233    0.00574
  9 Cu    0.00238   -0.00227    0.00568
 10 Cu   -0.00123   -0.00491   -0.00066
 11 Cu   -0.00076   -0.00361   -0.00030
 12 Cu    0.00949   -0.00430   -0.00649
 13 Cu    0.03205   -0.02635   -0.02838
 14 Cu    0.00916    0.00747    0.01069
 15 Cu    0.01529   -0.00142    0.03283
 16 Cu    0.00047    0.00849    0.04490
 17 Cu    0.00288    0.00028    0.05228
 18 Cu   -0.00126    0.00674    0.05030
 19 Cu    0.01003   -0.00189    0.04048
 20 Cu   -0.00283   -0.00225   -0.02939
 21 Cu   -0.01442    0.03281   -0.01783
 22 Cu   -0.00638    0.03003   -0.00914
 23 Cu    0.00392   -0.00317    0.00106
 24 Cu   -0.00015   -0.00304   -0.00339
 25 Cu    0.00363   -0.00305   -0.00214
 26 Cu    0.00292   -0.00087   -0.00158
 27 Cu    0.00469   -0.00118   -0.00133
 28 Cu    0.00996   -0.01149   -0.00183
 29 Cu    0.00145   -0.00372   -0.00126
 30 Cu    0.00077   -0.00212    0.04131
 31 Cu   -0.00107   -0.00122    0.03153
 32 Cu    0.00083    0.04002    0.05781
 33 Cu   -0.00404    0.00708   -0.04244
 34 Cu    0.00557   -0.00578   -0.00581
 35 Cu   -0.00155   -0.00616   -0.00342
 36 Cu    0.00191   -0.00241   -0.00203
 37 Cu    0.01791   -0.00447    0.00095
 38 Cu    0.00254    0.01128    0.04398
 39 Cu   -0.01155   -0.00276    0.04209
 40 Cu    0.00306    0.00824   -0.04331
 41 Cu    0.00875   -0.03953    0.02374
 42 Cu    0.02651    0.03197   -0.02716
 43 Cu   -0.00001   -0.00362   -0.00259
 44 Cu   -0.00229   -0.00335   -0.00349
 45 Cu   -0.00006   -0.00637   -0.00104
 46 Cu   -0.00217   -0.00177   -0.00309
 47 Cu    0.00710    0.00305    0.00340
 48 H     0.00446   -0.00579   -0.00400
 49 H    -0.01041   -0.00065    0.00904
 50 H     0.00757   -0.00768    0.01141
 51 H     0.00890    0.03977    0.04871
 52 H    -0.12902   -0.13838   -0.11991
 53 H    -0.00091   -0.00014    0.00308
 54 H     0.00763   -0.00242    0.00084
 55 H     0.00555    0.00064    0.00062
 56 H     0.01419    0.04942    0.02667
 57 H     0.01007    0.01552    0.00393
 58 H     0.01105    0.02146   -0.00293
 59 H    -0.00663    0.00214   -0.00200
 60 H    -0.00088   -0.00181    0.00312
 61 H    -0.00312   -0.01174    0.00475
 62 H     0.00050   -0.00886    0.00039
 63 H     0.02263    0.01744    0.03171
 64 H     0.02179    0.02268    0.00767
 65 O     0.00968   -0.00393    0.00638
 66 O     0.01353    0.05208    0.05005
 67 O     0.00009   -0.00531   -0.00201
 68 O     0.00118   -0.00684    0.00493
 69 O     0.02310    0.00873    0.00264
 70 O     0.00283    0.00104   -0.00627
 71 O    -0.00794    0.00285    0.01045
 72 O     0.04951    0.03352    0.00137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185417    1.504845   14.204860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455629    3.721816   14.193308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738985    1.493250   14.182261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023575    3.723027   14.198495    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332405    4.480244   16.282214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029723    2.244066   16.343026    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746026    4.476711   16.383564    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472399    2.252243   16.339957    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737961    5.927104   14.227007    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025744    8.172586   14.188348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305796    5.946485   14.199597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591236    8.173786   14.185708    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599305    6.710669   16.286511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310213    8.928968   16.284161    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030165    6.701901   16.286779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291350    1.503322   14.208777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591588    3.718808   14.186403    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156595    4.480273   16.262191    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601755    2.244475   16.270247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168945    5.949469   14.190539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452310    8.172262   14.183400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738727    8.904280   16.258339    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449402    6.697409   16.284671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172567    8.927853   16.267418    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314229    1.221388   20.068131    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159196    2.093504   19.077410    ( 0.0000,  0.0000,  0.0000)
  50 H      5.890275    2.055003   20.877269    ( 0.0000,  0.0000,  0.0000)
  51 H      3.058696    4.203948   19.717051    ( 0.0000,  0.0000,  0.0000)
  52 H      3.803919    3.000251   17.282670    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788501    3.553416   20.074210    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997486    4.720820   19.058357    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534578    1.253552   20.756237    ( 0.0000,  0.0000,  0.0000)
  56 H      4.360429    3.357115   20.052975    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448704    5.826734   20.833660    ( 0.0000,  0.0000,  0.0000)
  58 H      6.702739    6.533824   20.954246    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807001    8.659780   20.062184    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993570    8.742223   19.026203    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599174    7.797281   20.449875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964154    8.432385   18.996913    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705911    5.529258   20.329684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.572117    7.109778   20.560606    ( 0.0000,  0.0000,  0.0000)
  65 O      7.523930    2.114028   19.995519    ( 0.0000,  0.0000,  0.0000)
  66 O      4.035087    4.158214   19.499231    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091368    8.640907   19.954999    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911348    2.134369   21.042942    ( 0.0000,  0.0000,  0.0000)
  69 O      0.003545    6.690246   21.061443    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823627    8.679513   19.996876    ( 0.0000,  0.0000,  0.0000)
  71 O      1.275433    4.437666   19.964036    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102798    6.310550   20.831077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:16  -4.64   +inf  -266.394755    2             
iter:   2  16:41:21  -5.34  -3.60  -266.394091    2             
iter:   3  16:42:26  -6.15  -3.67  -266.393135    2             
iter:   4  16:43:31  -5.51  -4.06  -266.393055    2             
iter:   5  16:44:36  -6.65  -4.24  -266.393012    2             
iter:   6  16:45:42  -6.60  -4.35  -266.392956    2             
iter:   7  16:46:47  -6.69  -4.63  -266.392938    2             
iter:   8  16:47:52  -7.30  -4.76  -266.392939    2             
iter:   9  16:48:57  -7.42  -4.80  -266.392931    2             

Converged after 9 iterations.

Dipole moment: (32.639924, 26.270989, -1.053737) |e|*Ang

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

Kinetic:       -609.250087
Potential:     +456.916732
External:        +0.000000
XC:            -124.708832
Entropy (-ST):   -0.539873
Local:          +10.919192
--------------------------
Free energy:   -266.662868
Extrapolated:  -266.392931

Fermi level: -3.18856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46652    0.23539
  0   295     -3.35964    0.21174
  0   296     -3.31370    0.19439
  0   297     -3.21335    0.14042

  1   294     -3.58310    0.24526
  1   295     -3.46934    0.23577
  1   296     -3.41950    0.22741
  1   297     -3.30636    0.19115



Forces in eV/Ang:
  0 Cu   -0.00009    0.00370    0.04791
  1 Cu    0.00386   -0.00523    0.04994
  2 Cu    0.00104   -0.00389    0.03714
  3 Cu   -0.00112   -0.00367    0.05270
  4 Cu    0.00745    0.02339   -0.02522
  5 Cu   -0.01779    0.00914   -0.07999
  6 Cu    0.00490    0.00233   -0.03479
  7 Cu    0.02746    0.00491   -0.06691
  8 Cu    0.01066    0.00297    0.00496
  9 Cu    0.00074   -0.00298    0.00599
 10 Cu   -0.00260   -0.00502   -0.00206
 11 Cu   -0.00222   -0.00342   -0.00001
 12 Cu    0.00925   -0.00306   -0.00649
 13 Cu    0.03462   -0.02566   -0.03078
 14 Cu    0.00903    0.01157    0.01055
 15 Cu    0.01807    0.00174    0.03135
 16 Cu    0.00006    0.00834    0.04338
 17 Cu    0.00223    0.00064    0.05164
 18 Cu   -0.00077    0.00653    0.04937
 19 Cu    0.01012   -0.00174    0.03959
 20 Cu   -0.00252   -0.00293   -0.02996
 21 Cu   -0.01391    0.03269   -0.01850
 22 Cu   -0.00532    0.02990   -0.00945
 23 Cu    0.00213   -0.00413    0.00208
 24 Cu   -0.00084   -0.00174   -0.00251
 25 Cu    0.00186   -0.00175   -0.00201
 26 Cu    0.00292   -0.00121   -0.00201
 27 Cu    0.00335   -0.00132   -0.00202
 28 Cu    0.00909   -0.01030   -0.00238
 29 Cu   -0.00075   -0.00483   -0.00115
 30 Cu    0.00033   -0.00217    0.03992
 31 Cu   -0.00140   -0.00133    0.02990
 32 Cu    0.00136    0.03960    0.05857
 33 Cu   -0.00260    0.00628   -0.04207
 34 Cu    0.00669   -0.00679   -0.00396
 35 Cu    0.00013   -0.00664   -0.00244
 36 Cu    0.00361   -0.00077   -0.00271
 37 Cu    0.01456   -0.00296   -0.00064
 38 Cu    0.00246    0.01087    0.04356
 39 Cu   -0.01096   -0.00243    0.04125
 40 Cu    0.00267    0.00834   -0.04342
 41 Cu    0.00944   -0.03960    0.02213
 42 Cu    0.02695    0.03102   -0.02741
 43 Cu   -0.00093   -0.00462   -0.00378
 44 Cu   -0.00280   -0.00140   -0.00300
 45 Cu    0.00243   -0.00834   -0.00272
 46 Cu   -0.00109   -0.00265   -0.00323
 47 Cu    0.00663    0.00063    0.00101
 48 H     0.00242   -0.00538   -0.00353
 49 H    -0.01209    0.00008    0.00330
 50 H    -0.00064   -0.00631    0.01232
 51 H     0.01234    0.03785    0.04731
 52 H    -0.12801   -0.14552   -0.12719
 53 H    -0.00561   -0.00002    0.00285
 54 H     0.00641   -0.00372    0.00347
 55 H     0.00380   -0.00309   -0.00049
 56 H     0.01273    0.04632    0.02649
 57 H     0.02045   -0.00448   -0.00160
 58 H     0.02038    0.02218   -0.00334
 59 H    -0.01070    0.00241   -0.00193
 60 H    -0.00292   -0.00220    0.01503
 61 H    -0.00232   -0.01215    0.00481
 62 H    -0.00025   -0.00882   -0.00282
 63 H     0.01318    0.00011    0.02212
 64 H     0.03439    0.00144    0.01394
 65 O     0.01195   -0.00563    0.01146
 66 O    -0.00030    0.05787    0.05029
 67 O     0.00036   -0.00550    0.00414
 68 O     0.01314   -0.00422    0.00785
 69 O    -0.00273    0.03302    0.00738
 70 O     0.00842   -0.00011   -0.01786
 71 O    -0.00873    0.00258    0.00646
 72 O     0.04484    0.07222    0.00448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185371    1.504564   14.204781    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455947    3.721290   14.193028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738706    1.492724   14.182830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023666    3.722237   14.198606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332146    4.479084   16.282322    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028894    2.243568   16.344631    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745911    4.476349   16.382311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472387    2.252075   16.340936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738811    5.926670   14.226690    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025940    8.171859   14.188117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306703    5.945640   14.199686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591359    8.173477   14.185687    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599848    6.709794   16.286406    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309869    8.928027   16.284117    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030612    6.701222   16.286564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290826    1.502794   14.209003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591628    3.718089   14.186090    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156193    4.479188   16.261499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601421    2.243424   16.270055    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169668    5.948914   14.190478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452460    8.171609   14.182963    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738464    8.903511   16.258147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449615    6.696512   16.284356    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172688    8.927344   16.266881    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314872    1.220578   20.068016    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159397    2.093223   19.078083    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891257    2.053855   20.878161    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062572    4.203449   19.716906    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804389    3.003929   17.285120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791994    3.552095   20.073456    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001782    4.719315   19.057416    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535262    1.253124   20.756016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364018    3.356779   20.053943    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450940    5.822825   20.832654    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705162    6.531060   20.954880    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807155    8.658898   20.062496    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993641    8.741059   19.026596    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600268    7.794969   20.449997    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964270    8.430103   18.996911    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708490    5.529318   20.328853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574492    7.109511   20.561218    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525405    2.113465   19.996135    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038572    4.157039   19.498871    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091315    8.639060   19.955089    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912502    2.133704   21.043066    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005580    6.686835   21.061881    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824229    8.679249   19.996593    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278157    4.436723   19.963723    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105088    6.311529   20.831330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.70   +inf  -266.392597    1             
iter:   2  16:52:51  -5.84  -3.80  -266.392462    2             
iter:   3  16:53:56  -6.65  -3.86  -266.392245    2             
iter:   4  16:55:01  -5.64  -4.06  -266.392301    2             
iter:   5  16:56:06  -6.59  -4.21  -266.392163    2             
iter:   6  16:57:11  -6.66  -4.47  -266.392124    2             
iter:   7  16:58:16  -6.60  -4.63  -266.392125    2             
iter:   8  16:59:21  -7.62  -4.79  -266.392129    2             

Converged after 8 iterations.

Dipole moment: (32.490825, 26.303420, -1.053820) |e|*Ang

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

Kinetic:       -609.272042
Potential:     +456.936650
External:        +0.000000
XC:            -124.704950
Entropy (-ST):   -0.539913
Local:          +10.918169
--------------------------
Free energy:   -266.662085
Extrapolated:  -266.392129

Fermi level: -3.18910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46716    0.23540
  0   295     -3.36016    0.21173
  0   296     -3.31433    0.19443
  0   297     -3.21385    0.14039

  1   294     -3.58385    0.24527
  1   295     -3.47005    0.23580
  1   296     -3.41998    0.22740
  1   297     -3.30687    0.19114



Forces in eV/Ang:
  0 Cu   -0.00068    0.00436    0.04690
  1 Cu    0.00365   -0.00602    0.04944
  2 Cu    0.00114   -0.00330    0.03593
  3 Cu   -0.00155   -0.00443    0.05162
  4 Cu    0.00853    0.02177   -0.02644
  5 Cu   -0.01742    0.00882   -0.08233
  6 Cu    0.00459    0.00045   -0.03577
  7 Cu    0.02711    0.00544   -0.06740
  8 Cu    0.01033    0.00243    0.00553
  9 Cu    0.00023   -0.00206    0.00674
 10 Cu   -0.00077   -0.00436   -0.00355
 11 Cu   -0.00131   -0.00221   -0.00095
 12 Cu    0.00957   -0.00129   -0.00676
 13 Cu    0.03484   -0.02460   -0.03167
 14 Cu    0.00862    0.01278    0.01107
 15 Cu    0.01822    0.00236    0.03328
 16 Cu    0.00055    0.00745    0.04220
 17 Cu    0.00280    0.00153    0.04951
 18 Cu   -0.00142    0.00578    0.04805
 19 Cu    0.00987   -0.00072    0.03779
 20 Cu   -0.00249   -0.00247   -0.03095
 21 Cu   -0.01374    0.03137   -0.01813
 22 Cu   -0.00409    0.02886   -0.01067
 23 Cu    0.00006   -0.00346    0.00225
 24 Cu   -0.00222   -0.00157   -0.00213
 25 Cu   -0.00175   -0.00051   -0.00184
 26 Cu    0.00316   -0.00184   -0.00222
 27 Cu    0.00101    0.00012   -0.00079
 28 Cu    0.01033   -0.00850   -0.00172
 29 Cu   -0.00158   -0.00504   -0.00063
 30 Cu    0.00082   -0.00124    0.03887
 31 Cu   -0.00078   -0.00228    0.02929
 32 Cu    0.00063    0.04016    0.05685
 33 Cu   -0.00288    0.00541   -0.04536
 34 Cu    0.00755   -0.00580   -0.00460
 35 Cu   -0.00057   -0.00620   -0.00178
 36 Cu    0.00596   -0.00010   -0.00038
 37 Cu    0.01571   -0.00248    0.00246
 38 Cu    0.00262    0.01003    0.04190
 39 Cu   -0.01130   -0.00163    0.03996
 40 Cu    0.00350    0.00830   -0.04510
 41 Cu    0.00883   -0.03933    0.02053
 42 Cu    0.02748    0.03114   -0.02870
 43 Cu   -0.00137   -0.00388   -0.00479
 44 Cu   -0.00231   -0.00138   -0.00149
 45 Cu    0.00283   -0.00874   -0.00244
 46 Cu   -0.00004   -0.00112   -0.00407
 47 Cu    0.00681    0.00086    0.00519
 48 H     0.00517   -0.01132   -0.00221
 49 H    -0.00470    0.00068    0.01992
 50 H     0.00929   -0.00752    0.01150
 51 H     0.00286    0.03685    0.05019
 52 H    -0.12871   -0.15286   -0.13231
 53 H    -0.00866   -0.00154    0.00331
 54 H     0.00628   -0.00431    0.00205
 55 H     0.00456   -0.00180   -0.00059
 56 H     0.01108    0.04437    0.02572
 57 H     0.00701    0.02259    0.00497
 58 H     0.00797    0.02123   -0.00502
 59 H     0.00688    0.00263   -0.00394
 60 H     0.00275    0.00018   -0.01968
 61 H    -0.00279   -0.01442    0.00636
 62 H     0.00076   -0.00764    0.00431
 63 H     0.02945    0.03097    0.04373
 64 H     0.01149    0.03771    0.00200
 65 O     0.00059    0.00034   -0.01162
 66 O     0.00740    0.06515    0.05298
 67 O     0.00385   -0.00848   -0.00436
 68 O     0.00003   -0.00451    0.01041
 69 O     0.02852    0.00083   -0.00029
 70 O    -0.02194   -0.00057    0.02422
 71 O    -0.00613    0.00187    0.00686
 72 O     0.05049   -0.01374   -0.01069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185398    1.504584   14.204814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455923    3.721276   14.193082    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738683    1.492724   14.182873    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023637    3.722218   14.198589    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332148    4.479091   16.282315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029008    2.243539   16.344606    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745920    4.476426   16.382277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472435    2.252115   16.341150    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738786    5.926667   14.226677    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025895    8.171863   14.188111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306664    5.945637   14.199684    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591354    8.173480   14.185689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599808    6.709810   16.286407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309876    8.928028   16.284133    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030556    6.701234   16.286549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290842    1.502770   14.209010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591584    3.718051   14.186091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156193    4.479199   16.261500    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601481    2.243428   16.270106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169632    5.948892   14.190441    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452419    8.171613   14.182959    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738443    8.903514   16.258169    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449579    6.696523   16.284316    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172690    8.927367   16.266942    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314865    1.220496   20.068038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159473    2.093230   19.078152    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891309    2.053819   20.878171    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062572    4.203328   19.716873    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804525    3.003915   17.284994    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791981    3.552020   20.073397    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001888    4.719227   19.057350    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535309    1.253064   20.756013    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364094    3.356748   20.053933    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450947    5.822772   20.832643    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705166    6.530935   20.954836    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807238    8.658878   20.062488    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993674    8.741033   19.026466    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600265    7.794870   20.450010    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964276    8.430042   18.996960    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708547    5.529362   20.328908    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574442    7.109557   20.561167    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525388    2.113460   19.996041    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038606    4.157024   19.498836    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091332    8.638962   19.955091    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912494    2.133648   21.043116    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005692    6.686604   21.061860    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824109    8.679201   19.996760    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278206    4.436645   19.963674    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105152    6.311142   20.831241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.18   +inf  -266.394080    2             
iter:   2  17:04:20  -5.37  -3.69  -266.393157    2             
iter:   3  17:05:25  -6.20  -3.77  -266.392297    2             
iter:   4  17:06:31  -6.06  -4.63  -266.392144    2             
iter:   5  17:07:36  -7.08  -5.00  -266.392143    2             
iter:   6  17:08:42  -7.83  -5.12  -266.392146    2             

Converged after 6 iterations.

Dipole moment: (32.483634, 26.299933, -1.054300) |e|*Ang

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

Kinetic:       -609.235946
Potential:     +456.904776
External:        +0.000000
XC:            -124.707702
Entropy (-ST):   -0.539905
Local:          +10.916677
--------------------------
Free energy:   -266.662099
Extrapolated:  -266.392146

Fermi level: -3.18891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46690    0.23539
  0   295     -3.36000    0.21174
  0   296     -3.31415    0.19443
  0   297     -3.21363    0.14037

  1   294     -3.58369    0.24527
  1   295     -3.46982    0.23579
  1   296     -3.41981    0.22740
  1   297     -3.30675    0.19116



Forces in eV/Ang:
  0 Cu   -0.00026    0.00362    0.04817
  1 Cu    0.00372   -0.00505    0.05058
  2 Cu    0.00097   -0.00413    0.03737
  3 Cu   -0.00120   -0.00347    0.05302
  4 Cu    0.00828    0.02245   -0.02488
  5 Cu   -0.01747    0.00893   -0.08023
  6 Cu    0.00455    0.00156   -0.03472
  7 Cu    0.02716    0.00503   -0.06583
  8 Cu    0.01082    0.00207    0.00590
  9 Cu    0.00053   -0.00257    0.00661
 10 Cu   -0.00114   -0.00467   -0.00291
 11 Cu   -0.00167   -0.00253   -0.00028
 12 Cu    0.00878   -0.00221   -0.00674
 13 Cu    0.03576   -0.02446   -0.03079
 14 Cu    0.00935    0.01116    0.01318
 15 Cu    0.01586    0.00145    0.03095
 16 Cu    0.00019    0.00852    0.04362
 17 Cu    0.00233    0.00057    0.05129
 18 Cu   -0.00095    0.00655    0.04933
 19 Cu    0.01022   -0.00177    0.03934
 20 Cu   -0.00228   -0.00354   -0.02989
 21 Cu   -0.01311    0.03162   -0.01810
 22 Cu   -0.00461    0.02914   -0.00993
 23 Cu    0.00054   -0.00448    0.00246
 24 Cu   -0.00116   -0.00156   -0.00151
 25 Cu   -0.00017   -0.00085   -0.00172
 26 Cu    0.00300   -0.00260   -0.00161
 27 Cu    0.00173   -0.00054   -0.00170
 28 Cu    0.00893   -0.00895   -0.00110
 29 Cu   -0.00002   -0.00501   -0.00025
 30 Cu    0.00057   -0.00225    0.04040
 31 Cu   -0.00121   -0.00131    0.03058
 32 Cu    0.00064    0.03967    0.05874
 33 Cu   -0.00272    0.00623   -0.04335
 34 Cu    0.00692   -0.00646   -0.00383
 35 Cu    0.00024   -0.00561   -0.00170
 36 Cu    0.00579   -0.00069   -0.00059
 37 Cu    0.01428   -0.00274    0.00144
 38 Cu    0.00248    0.01102    0.04348
 39 Cu   -0.01116   -0.00259    0.04121
 40 Cu    0.00266    0.00748   -0.04403
 41 Cu    0.00945   -0.04011    0.02113
 42 Cu    0.02745    0.03084   -0.02815
 43 Cu   -0.00187   -0.00438   -0.00383
 44 Cu   -0.00229   -0.00127   -0.00086
 45 Cu    0.00344   -0.00893   -0.00175
 46 Cu   -0.00098   -0.00112   -0.00346
 47 Cu    0.00743   -0.00007    0.00374
 48 H     0.00261   -0.00817   -0.00264
 49 H    -0.00772    0.00090    0.01196
 50 H     0.00606   -0.00658    0.01072
 51 H    -0.00071    0.03668    0.04914
 52 H    -0.12802   -0.15318   -0.13316
 53 H    -0.01092   -0.00003    0.00328
 54 H     0.00264   -0.00344    0.00264
 55 H     0.00418   -0.00170    0.00016
 56 H     0.00656    0.04612    0.02323
 57 H     0.00788    0.01975    0.00469
 58 H     0.00825    0.02354   -0.00563
 59 H    -0.00073    0.00284   -0.00318
 60 H     0.00018    0.00032   -0.00671
 61 H    -0.00314   -0.01255    0.00588
 62 H     0.00060   -0.00617    0.00217
 63 H     0.02199    0.01946    0.03761
 64 H     0.01764    0.02527    0.00490
 65 O     0.00210   -0.00112   -0.00699
 66 O     0.00462    0.06249    0.04768
 67 O     0.00544   -0.01307   -0.00367
 68 O     0.00392   -0.00748    0.01074
 69 O     0.01959    0.00552    0.00354
 70 O    -0.01367   -0.00522    0.01520
 71 O     0.00678   -0.00515    0.00136
 72 O     0.05634    0.00415   -0.01176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185459    1.504621   14.204884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455874    3.721243   14.193195    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738631    1.492721   14.182969    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023575    3.722176   14.198559    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332146    4.479096   16.282299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029253    2.243481   16.344561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745943    4.476572   16.382223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472516    2.252192   16.341578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738739    5.926652   14.226651    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025811    8.171871   14.188102    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306596    5.945629   14.199680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591341    8.173478   14.185697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599731    6.709837   16.286401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309880    8.928026   16.284172    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030452    6.701259   16.286520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290872    1.502714   14.209029    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591499    3.717976   14.186094    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156193    4.479217   16.261502    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601595    2.243433   16.270206    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169555    5.948842   14.190373    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452333    8.171624   14.182956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738404    8.903517   16.258222    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449495    6.696547   16.284237    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172699    8.927407   16.267058    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314829    1.220349   20.068081    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159606    2.093246   19.078232    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891392    2.053750   20.878184    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062544    4.203077   19.716798    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804805    3.003876   17.284718    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791936    3.551878   20.073275    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002078    4.719053   19.057217    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535403    1.252942   20.756012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364217    3.356701   20.053893    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450967    5.822641   20.832619    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705178    6.530695   20.954740    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807349    8.658837   20.062477    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993723    8.740981   19.026298    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600257    7.794679   20.450032    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964287    8.429926   18.997044    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708606    5.529362   20.328975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574390    7.109552   20.561087    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525365    2.113438   19.995883    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038653    4.156975   19.498724    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091379    8.638724   19.955099    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912508    2.133508   21.043223    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005854    6.686163   21.061845    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823926    8.679067   19.997038    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278409    4.436428   19.963528    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105335    6.310482   20.831048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:34  -5.90   +inf  -266.392264    3             
iter:   2  17:13:39  -6.85  -4.32  -266.392209    2             
iter:   3  17:14:44  -7.35  -4.44  -266.392165    2             
iter:   4  17:15:49  -6.87  -4.69  -266.392148    2             
iter:   5  17:16:54  -6.92  -4.92  -266.392149    2             
iter:   6  17:17:59  -7.96  -5.07  -266.392145    2             

Converged after 6 iterations.

Dipole moment: (32.474783, 26.294652, -1.053798) |e|*Ang

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

Kinetic:       -609.252088
Potential:     +456.918363
External:        +0.000000
XC:            -124.705180
Entropy (-ST):   -0.539905
Local:          +10.916713
--------------------------
Free energy:   -266.662098
Extrapolated:  -266.392145

Fermi level: -3.18880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46682    0.23540
  0   295     -3.35993    0.21175
  0   296     -3.31405    0.19444
  0   297     -3.21355    0.14039

  1   294     -3.58355    0.24527
  1   295     -3.46971    0.23579
  1   296     -3.41973    0.22741
  1   297     -3.30661    0.19115



Forces in eV/Ang:
  0 Cu   -0.00026    0.00395    0.04732
  1 Cu    0.00363   -0.00542    0.04975
  2 Cu    0.00103   -0.00376    0.03656
  3 Cu   -0.00115   -0.00384    0.05235
  4 Cu    0.00794    0.02168   -0.02502
  5 Cu   -0.01735    0.00943   -0.08040
  6 Cu    0.00445    0.00080   -0.03511
  7 Cu    0.02695    0.00540   -0.06604
  8 Cu    0.01087    0.00186    0.00574
  9 Cu    0.00053   -0.00349    0.00623
 10 Cu   -0.00115   -0.00456   -0.00302
 11 Cu   -0.00163   -0.00322   -0.00024
 12 Cu    0.00896   -0.00167   -0.00787
 13 Cu    0.03424   -0.02510   -0.03198
 14 Cu    0.00910    0.01031    0.01274
 15 Cu    0.01686    0.00086    0.02867
 16 Cu    0.00017    0.00816    0.04262
 17 Cu    0.00230    0.00093    0.05029
 18 Cu   -0.00098    0.00619    0.04840
 19 Cu    0.01017   -0.00139    0.03824
 20 Cu   -0.00230   -0.00283   -0.03036
 21 Cu   -0.01322    0.03138   -0.01873
 22 Cu   -0.00460    0.02885   -0.01040
 23 Cu    0.00041   -0.00427    0.00240
 24 Cu   -0.00091   -0.00078   -0.00134
 25 Cu    0.00009   -0.00058   -0.00146
 26 Cu    0.00295   -0.00197   -0.00145
 27 Cu    0.00159   -0.00037   -0.00252
 28 Cu    0.00838   -0.00945   -0.00183
 29 Cu    0.00026   -0.00414    0.00006
 30 Cu    0.00051   -0.00191    0.03953
 31 Cu   -0.00117   -0.00165    0.02983
 32 Cu    0.00077    0.03989    0.05849
 33 Cu   -0.00242    0.00558   -0.04343
 34 Cu    0.00681   -0.00653   -0.00424
 35 Cu    0.00067   -0.00588   -0.00167
 36 Cu    0.00577   -0.00037   -0.00205
 37 Cu    0.01435   -0.00299   -0.00121
 38 Cu    0.00253    0.01064    0.04263
 39 Cu   -0.01108   -0.00222    0.04019
 40 Cu    0.00262    0.00817   -0.04460
 41 Cu    0.00940   -0.03943    0.02057
 42 Cu    0.02741    0.03028   -0.02854
 43 Cu   -0.00202   -0.00419   -0.00344
 44 Cu   -0.00213   -0.00038   -0.00072
 45 Cu    0.00385   -0.00860   -0.00130
 46 Cu   -0.00069   -0.00067   -0.00358
 47 Cu    0.00761   -0.00022    0.00199
 48 H     0.00103   -0.00519   -0.00316
 49 H    -0.01243    0.00009    0.00017
 50 H     0.00271   -0.00626    0.01126
 51 H     0.00208    0.03656    0.04824
 52 H    -0.12828   -0.15296   -0.13227
 53 H    -0.00945    0.00166    0.00325
 54 H     0.00281   -0.00333    0.00281
 55 H     0.00378   -0.00206    0.00015
 56 H     0.00558    0.04798    0.02153
 57 H     0.01353    0.00815    0.00155
 58 H     0.01214    0.02276   -0.00521
 59 H    -0.01114    0.00226   -0.00222
 60 H    -0.00305   -0.00124    0.01461
 61 H    -0.00230   -0.01274    0.00565
 62 H    -0.00013   -0.00725   -0.00200
 63 H     0.01379    0.00277    0.02645
 64 H     0.03100    0.00539    0.01190
 65 O     0.01089   -0.00681    0.01004
 66 O     0.00236    0.05894    0.05021
 67 O     0.00216   -0.01031    0.00260
 68 O     0.00804   -0.00668    0.00836
 69 O     0.00651    0.02135    0.00657
 70 O     0.00870   -0.00312   -0.01443
 71 O     0.00165   -0.00563    0.00383
 72 O     0.04905    0.05628   -0.00408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185467    1.504625   14.204893    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455868    3.721237   14.193208    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738624    1.492721   14.182981    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023567    3.722169   14.198556    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332145    4.479097   16.282295    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029281    2.243473   16.344554    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745946    4.476586   16.382218    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472526    2.252199   16.341623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738733    5.926650   14.226648    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025802    8.171873   14.188101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306589    5.945628   14.199680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591340    8.173478   14.185698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599722    6.709840   16.286399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309878    8.928024   16.284176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030441    6.701263   16.286517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290875    1.502706   14.209031    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591490    3.717967   14.186094    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156192    4.479219   16.261499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601608    2.243433   16.270213    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169545    5.948836   14.190366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452323    8.171627   14.182956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738400    8.903518   16.258229    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449484    6.696550   16.284228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172701    8.927411   16.267068    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314820    1.220339   20.068085    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159611    2.093246   19.078216    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891394    2.053743   20.878186    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062543    4.203046   19.716786    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804840    3.003873   17.284687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791931    3.551865   20.073260    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002099    4.719033   19.057201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535414    1.252927   20.756013    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364227    3.356699   20.053883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450980    5.822604   20.832611    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705186    6.530667   20.954729    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807340    8.658831   20.062478    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993722    8.740972   19.026323    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600258    7.794657   20.450034    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964287    8.429911   18.997046    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708594    5.529325   20.328960    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574410    7.109508   20.561091    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525378    2.113424   19.995897    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038653    4.156960   19.498710    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091381    8.638696   19.955111    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912519    2.133491   21.043232    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005845    6.686140   21.061852    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823947    8.679050   19.997015    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278435    4.436396   19.963510    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105348    6.310505   20.831037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.85   +inf  -266.392448    2             
iter:   2  17:22:59  -6.37  -4.17  -266.392271    2             
iter:   3  17:24:05  -7.07  -4.30  -266.392190    2             
iter:   4  17:25:10  -6.63  -4.85  -266.392147    2             
iter:   5  17:26:15  -7.87  -5.29  -266.392146    2             

Converged after 5 iterations.

Dipole moment: (32.475383, 26.294060, -1.054169) |e|*Ang

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

Kinetic:       -609.227605
Potential:     +456.895544
External:        +0.000000
XC:            -124.707562
Entropy (-ST):   -0.539902
Local:          +10.917428
--------------------------
Free energy:   -266.662097
Extrapolated:  -266.392146

Fermi level: -3.18895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46693    0.23539
  0   295     -3.36007    0.21175
  0   296     -3.31418    0.19443
  0   297     -3.21367    0.14038

  1   294     -3.58372    0.24527
  1   295     -3.46986    0.23579
  1   296     -3.41986    0.22741
  1   297     -3.30677    0.19116



Forces in eV/Ang:
  0 Cu   -0.00025    0.00391    0.04780
  1 Cu    0.00377   -0.00539    0.05004
  2 Cu    0.00104   -0.00380    0.03692
  3 Cu   -0.00116   -0.00386    0.05253
  4 Cu    0.00799    0.02202   -0.02506
  5 Cu   -0.01743    0.00907   -0.08053
  6 Cu    0.00450    0.00122   -0.03533
  7 Cu    0.02695    0.00507   -0.06622
  8 Cu    0.01069    0.00193    0.00597
  9 Cu    0.00048   -0.00280    0.00623
 10 Cu   -0.00115   -0.00471   -0.00318
 11 Cu   -0.00161   -0.00270   -0.00025
 12 Cu    0.00918   -0.00267   -0.00542
 13 Cu    0.03567   -0.02397   -0.03073
 14 Cu    0.00934    0.01061    0.01346
 15 Cu    0.01616    0.00153    0.03038
 16 Cu    0.00012    0.00813    0.04322
 17 Cu    0.00234    0.00092    0.05109
 18 Cu   -0.00091    0.00628    0.04902
 19 Cu    0.01013   -0.00146    0.03919
 20 Cu   -0.00233   -0.00329   -0.03021
 21 Cu   -0.01317    0.03173   -0.01859
 22 Cu   -0.00482    0.02913   -0.01036
 23 Cu    0.00033   -0.00421    0.00199
 24 Cu   -0.00102   -0.00131   -0.00176
 25 Cu   -0.00027   -0.00073   -0.00211
 26 Cu    0.00287   -0.00228   -0.00183
 27 Cu    0.00219   -0.00071   -0.00098
 28 Cu    0.00975   -0.00856   -0.00110
 29 Cu    0.00005   -0.00533   -0.00035
 30 Cu    0.00049   -0.00192    0.03993
 31 Cu   -0.00129   -0.00160    0.02991
 32 Cu    0.00082    0.03961    0.05844
 33 Cu   -0.00253    0.00583   -0.04348
 34 Cu    0.00706   -0.00653   -0.00402
 35 Cu    0.00044   -0.00567   -0.00162
 36 Cu    0.00524   -0.00078    0.00062
 37 Cu    0.01423   -0.00257    0.00258
 38 Cu    0.00251    0.01069    0.04308
 39 Cu   -0.01108   -0.00222    0.04092
 40 Cu    0.00258    0.00792   -0.04455
 41 Cu    0.00942   -0.03984    0.02069
 42 Cu    0.02754    0.03066   -0.02844
 43 Cu   -0.00186   -0.00419   -0.00388
 44 Cu   -0.00220   -0.00105   -0.00117
 45 Cu    0.00321   -0.00836   -0.00219
 46 Cu   -0.00140   -0.00135   -0.00281
 47 Cu    0.00691    0.00028    0.00392
 48 H     0.00121   -0.00475   -0.00320
 49 H    -0.01189    0.00008    0.00167
 50 H     0.00307   -0.00592    0.01127
 51 H     0.00171    0.03719    0.04862
 52 H    -0.12838   -0.15283   -0.13181
 53 H    -0.00958    0.00173    0.00353
 54 H     0.00216   -0.00289    0.00307
 55 H     0.00356   -0.00183    0.00022
 56 H     0.00576    0.04767    0.02196
 57 H     0.01271    0.00948    0.00179
 58 H     0.01203    0.02287   -0.00494
 59 H    -0.01069    0.00234   -0.00238
 60 H    -0.00264   -0.00089    0.01257
 61 H    -0.00210   -0.01251    0.00566
 62 H    -0.00007   -0.00695   -0.00154
 63 H     0.01445    0.00438    0.02731
 64 H     0.03004    0.00721    0.01187
 65 O     0.01170   -0.00585    0.01081
 66 O     0.00292    0.05996    0.05208
 67 O     0.00481   -0.01038    0.00276
 68 O     0.00869   -0.00583    0.00862
 69 O     0.00630    0.02171    0.00656
 70 O     0.00814   -0.00146   -0.01665
 71 O     0.00054   -0.00531    0.00380
 72 O     0.04800    0.05820   -0.00337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185482    1.504633   14.204910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455857    3.721227   14.193233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738611    1.492720   14.183004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023552    3.722157   14.198550    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332145    4.479097   16.282293    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029337    2.243460   16.344544    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745953    4.476616   16.382207    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472543    2.252215   16.341717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738722    5.926646   14.226642    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025784    8.171877   14.188100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306576    5.945626   14.199678    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591336    8.173479   14.185701    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599705    6.709846   16.286396    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309878    8.928023   16.284185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030419    6.701270   16.286511    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290881    1.502692   14.209036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591472    3.717950   14.186095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156191    4.479223   16.261499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601633    2.243434   16.270233    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169526    5.948824   14.190352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452303    8.171631   14.182956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738391    8.903520   16.258243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449463    6.696556   16.284211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172703    8.927420   16.267091    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314803    1.220319   20.068093    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159624    2.093248   19.078185    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891398    2.053730   20.878190    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062540    4.202986   19.716763    ( 0.0000,  0.0000,  0.0000)
  52 H      3.804911    3.003868   17.284627    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791922    3.551838   20.073231    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002138    4.718993   19.057171    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535434    1.252897   20.756014    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364246    3.356694   20.053864    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451003    5.822531   20.832594    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705202    6.530609   20.954707    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807321    8.658819   20.062479    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993720    8.740955   19.026369    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600258    7.794614   20.450038    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964287    8.429882   18.997050    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708570    5.529254   20.328929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574450    7.109423   20.561100    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525407    2.113399   19.995925    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038653    4.156932   19.498687    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091388    8.638641   19.955135    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912543    2.133457   21.043250    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005826    6.686095   21.061864    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823990    8.679021   19.996965    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278483    4.436333   19.963475    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105372    6.310553   20.831017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -7.00   +inf  -266.392192    2             
iter:   2  17:30:08  -7.00  -4.48  -266.392162    2             
iter:   3  17:31:13  -7.91  -4.56  -266.392152    2             

Converged after 3 iterations.

Dipole moment: (32.476623, 26.292440, -1.054214) |e|*Ang

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

Kinetic:       -609.271849
Potential:     +456.935605
External:        +0.000000
XC:            -124.703092
Entropy (-ST):   -0.539901
Local:          +10.917134
--------------------------
Free energy:   -266.662103
Extrapolated:  -266.392152

Fermi level: -3.18907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46713    0.23540
  0   295     -3.36021    0.21175
  0   296     -3.31428    0.19442
  0   297     -3.21382    0.14039

  1   294     -3.58386    0.24527
  1   295     -3.47000    0.23579
  1   296     -3.42001    0.22741
  1   297     -3.30691    0.19116



Forces in eV/Ang:
  0 Cu   -0.00015    0.00404    0.04715
  1 Cu    0.00384   -0.00540    0.04925
  2 Cu    0.00109   -0.00365    0.03645
  3 Cu   -0.00106   -0.00390    0.05212
  4 Cu    0.00754    0.02177   -0.02471
  5 Cu   -0.01747    0.00954   -0.07996
  6 Cu    0.00453    0.00121   -0.03539
  7 Cu    0.02675    0.00517   -0.06612
  8 Cu    0.01113    0.00190    0.00595
  9 Cu    0.00035   -0.00352    0.00628
 10 Cu   -0.00147   -0.00467   -0.00244
 11 Cu   -0.00180   -0.00314    0.00025
 12 Cu    0.00891   -0.00193   -0.00635
 13 Cu    0.03411   -0.02518   -0.03089
 14 Cu    0.00928    0.01032    0.01347
 15 Cu    0.01732    0.00051    0.02816
 16 Cu   -0.00005    0.00800    0.04278
 17 Cu    0.00230    0.00094    0.05092
 18 Cu   -0.00079    0.00618    0.04863
 19 Cu    0.01005   -0.00148    0.03886
 20 Cu   -0.00216   -0.00328   -0.03018
 21 Cu   -0.01307    0.03174   -0.01899
 22 Cu   -0.00490    0.02917   -0.01034
 23 Cu    0.00032   -0.00436    0.00280
 24 Cu   -0.00054   -0.00062   -0.00060
 25 Cu    0.00032   -0.00055   -0.00158
 26 Cu    0.00278   -0.00209   -0.00124
 27 Cu    0.00203   -0.00038   -0.00155
 28 Cu    0.00788   -0.00925   -0.00057
 29 Cu   -0.00014   -0.00387    0.00087
 30 Cu    0.00034   -0.00177    0.03941
 31 Cu   -0.00145   -0.00161    0.02927
 32 Cu    0.00109    0.03953    0.05885
 33 Cu   -0.00216    0.00566   -0.04283
 34 Cu    0.00689   -0.00676   -0.00334
 35 Cu    0.00105   -0.00561   -0.00126
 36 Cu    0.00557   -0.00018   -0.00095
 37 Cu    0.01346   -0.00294    0.00019
 38 Cu    0.00256    0.01060    0.04288
 39 Cu   -0.01097   -0.00222    0.04042
 40 Cu    0.00220    0.00811   -0.04459
 41 Cu    0.00960   -0.03970    0.02021
 42 Cu    0.02749    0.03021   -0.02858
 43 Cu   -0.00220   -0.00430   -0.00313
 44 Cu   -0.00218   -0.00026   -0.00034
 45 Cu    0.00422   -0.00844   -0.00046
 46 Cu   -0.00058   -0.00065   -0.00178
 47 Cu    0.00781   -0.00048    0.00280
 48 H     0.00174   -0.00598   -0.00288
 49 H    -0.01105   -0.00011    0.00354
 50 H     0.00351   -0.00634    0.01132
 51 H     0.00190    0.03684    0.04827
 52 H    -0.12786   -0.15285   -0.13184
 53 H    -0.00932    0.00146    0.00347
 54 H     0.00272   -0.00323    0.00318
 55 H     0.00387   -0.00205    0.00021
 56 H     0.00567    0.04766    0.02166
 57 H     0.01196    0.01060    0.00215
 58 H     0.01063    0.02277   -0.00515
 59 H    -0.00787    0.00217   -0.00283
 60 H    -0.00169   -0.00088    0.00885
 61 H    -0.00219   -0.01272    0.00570
 62 H     0.00001   -0.00718   -0.00100
 63 H     0.01579    0.00746    0.02896
 64 H     0.02782    0.01122    0.01052
 65 O     0.01110   -0.00684    0.00916
 66 O     0.00363    0.05896    0.05030
 67 O     0.00399   -0.01167    0.00198
 68 O     0.00904   -0.00664    0.00913
 69 O     0.00648    0.02013    0.00608
 70 O     0.00788   -0.00222   -0.01460
 71 O     0.00215   -0.00569    0.00285
 72 O     0.04889    0.05672   -0.00393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185505    1.504645   14.204937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455839    3.721210   14.193272    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738591    1.492718   14.183041    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023528    3.722139   14.198542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332143    4.479097   16.282289    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029422    2.243438   16.344529    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745962    4.476661   16.382192    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472572    2.252238   16.341856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738705    5.926639   14.226633    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025758    8.171883   14.188100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306556    5.945623   14.199677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591330    8.173479   14.185706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599679    6.709855   16.286393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309874    8.928021   16.284201    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030385    6.701283   16.286504    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290890    1.502669   14.209045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591446    3.717924   14.186097    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156188    4.479230   16.261499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601669    2.243435   16.270263    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169496    5.948806   14.190331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452272    8.171639   14.182957    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738380    8.903523   16.258266    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449431    6.696566   16.284188    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172707    8.927432   16.267126    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314778    1.220288   20.068105    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159645    2.093249   19.078145    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891406    2.053709   20.878195    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062535    4.202893   19.716728    ( 0.0000,  0.0000,  0.0000)
  52 H      3.805019    3.003861   17.284535    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791909    3.551798   20.073187    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002199    4.718933   19.057125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535466    1.252852   20.756016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364276    3.356687   20.053835    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451037    5.822424   20.832570    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705223    6.530522   20.954674    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807300    8.658802   20.062481    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993719    8.740930   19.026429    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600259    7.794548   20.450044    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964287    8.429838   18.997058    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708537    5.529153   20.328887    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574505    7.109305   20.561110    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525449    2.113359   19.995965    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038656    4.156889   19.498648    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091401    8.638555   19.955170    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912581    2.133405   21.043280    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005797    6.686023   21.061882    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824053    8.678977   19.996892    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278559    4.436236   19.963420    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105410    6.310624   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  17:35:02  -6.27   +inf  -266.392242    2             
iter:   2  17:36:08  -7.44  -4.65  -266.392183    2             
iter:   3  17:37:13  -7.49  -4.91  -266.392167    2             

Converged after 3 iterations.

Dipole moment: (32.479122, 26.290311, -1.054977) |e|*Ang

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

Kinetic:       -609.183246
Potential:     +456.855636
External:        +0.000000
XC:            -124.711601
Entropy (-ST):   -0.539888
Local:          +10.916989
--------------------------
Free energy:   -266.662111
Extrapolated:  -266.392167

Fermi level: -3.18914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46710    0.23539
  0   295     -3.36027    0.21175
  0   296     -3.31438    0.19443
  0   297     -3.21385    0.14037

  1   294     -3.58391    0.24527
  1   295     -3.47006    0.23579
  1   296     -3.42006    0.22741
  1   297     -3.30699    0.19117



Forces in eV/Ang:
  0 Cu   -0.00037    0.00371    0.04912
  1 Cu    0.00364   -0.00531    0.05166
  2 Cu    0.00097   -0.00404    0.03808
  3 Cu   -0.00130   -0.00372    0.05377
  4 Cu    0.00837    0.02219   -0.02446
  5 Cu   -0.01729    0.00868   -0.08013
  6 Cu    0.00435    0.00107   -0.03437
  7 Cu    0.02714    0.00517   -0.06533
  8 Cu    0.00959    0.00162    0.00663
  9 Cu    0.00086   -0.00186    0.00679
 10 Cu   -0.00037   -0.00452   -0.00344
 11 Cu   -0.00093   -0.00193    0.00030
 12 Cu    0.00961   -0.00281   -0.00430
 13 Cu    0.03541   -0.02260   -0.02961
 14 Cu    0.00933    0.01001    0.01421
 15 Cu    0.01400    0.00150    0.03097
 16 Cu    0.00035    0.00838    0.04431
 17 Cu    0.00240    0.00084    0.05167
 18 Cu   -0.00110    0.00645    0.05006
 19 Cu    0.01024   -0.00144    0.03995
 20 Cu   -0.00252   -0.00313   -0.02943
 21 Cu   -0.01336    0.03153   -0.01740
 22 Cu   -0.00471    0.02891   -0.00980
 23 Cu    0.00046   -0.00407    0.00236
 24 Cu   -0.00104   -0.00207   -0.00177
 25 Cu   -0.00057   -0.00109   -0.00126
 26 Cu    0.00312   -0.00244   -0.00112
 27 Cu    0.00227   -0.00127    0.00032
 28 Cu    0.01125   -0.00835   -0.00030
 29 Cu    0.00102   -0.00646    0.00027
 30 Cu    0.00068   -0.00212    0.04118
 31 Cu   -0.00103   -0.00154    0.03149
 32 Cu    0.00055    0.03983    0.05881
 33 Cu   -0.00289    0.00603   -0.04326
 34 Cu    0.00725   -0.00579   -0.00402
 35 Cu    0.00008   -0.00534   -0.00067
 36 Cu    0.00503   -0.00140    0.00250
 37 Cu    0.01507   -0.00212    0.00464
 38 Cu    0.00247    0.01088    0.04396
 39 Cu   -0.01124   -0.00230    0.04196
 40 Cu    0.00299    0.00765   -0.04383
 41 Cu    0.00916   -0.03991    0.02170
 42 Cu    0.02756    0.03090   -0.02751
 43 Cu   -0.00128   -0.00401   -0.00288
 44 Cu   -0.00177   -0.00205   -0.00082
 45 Cu    0.00255   -0.00833   -0.00157
 46 Cu   -0.00161   -0.00205   -0.00253
 47 Cu    0.00616    0.00095    0.00559
 48 H     0.00203   -0.00621   -0.00277
 49 H    -0.00914    0.00007    0.00743
 50 H     0.00484   -0.00647    0.01118
 51 H     0.00118    0.03662    0.04829
 52 H    -0.12838   -0.15251   -0.13147
 53 H    -0.00954    0.00063    0.00338
 54 H     0.00285   -0.00357    0.00299
 55 H     0.00414   -0.00191    0.00030
 56 H     0.00612    0.04672    0.02225
 57 H     0.01039    0.01339    0.00294
 58 H     0.01005    0.02265   -0.00515
 59 H    -0.00598    0.00215   -0.00305
 60 H    -0.00057   -0.00041    0.00229
 61 H    -0.00229   -0.01312    0.00595
 62 H     0.00016   -0.00702    0.00015
 63 H     0.01815    0.01198    0.03199
 64 H     0.02458    0.01631    0.00892
 65 O     0.00946   -0.00440    0.00644
 66 O     0.00380    0.05848    0.05129
 67 O     0.00656   -0.01148    0.00108
 68 O     0.00776   -0.00585    0.00869
 69 O     0.00928    0.01785    0.00575
 70 O     0.00278   -0.00160   -0.00983
 71 O     0.00226   -0.00521    0.00164
 72 O     0.04872    0.04695   -0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185534    1.504660   14.204974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455816    3.721191   14.193326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738565    1.492717   14.183089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023497    3.722116   14.198532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332142    4.479096   16.282289    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029538    2.243414   16.344511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745975    4.476722   16.382174    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472604    2.252271   16.342051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738681    5.926631   14.226620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025721    8.171890   14.188098    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306527    5.945619   14.199677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591323    8.173478   14.185714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599645    6.709865   16.286393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309876    8.928020   16.284225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030341    6.701295   16.286495    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290903    1.502641   14.209057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591408    3.717889   14.186102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156184    4.479236   16.261506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601721    2.243438   16.270313    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169457    5.948781   14.190304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452231    8.171645   14.182958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738362    8.903528   16.258298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449385    6.696576   16.284157    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172710    8.927451   16.267180    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314745    1.220242   20.068123    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159680    2.093251   19.078102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891422    2.053680   20.878203    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062527    4.202767   19.716679    ( 0.0000,  0.0000,  0.0000)
  52 H      3.805166    3.003851   17.284412    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791890    3.551741   20.073127    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002282    4.718850   19.057062    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535509    1.252790   20.756018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364318    3.356675   20.053797    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451077    5.822288   20.832539    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705248    6.530403   20.954628    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807279    8.658777   20.062481    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993723    8.740897   19.026489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600261    7.794457   20.450053    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964287    8.429778   18.997073    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708500    5.529033   20.328841    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574568    7.109162   20.561118    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525502    2.113311   19.996012    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038662    4.156829   19.498598    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091424    8.638436   19.955215    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912631    2.133336   21.043320    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005765    6.685917   21.061905    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824126    8.678917   19.996805    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278665    4.436104   19.963340    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105462    6.310696   20.830941    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.40   +inf  -266.393358    2             
iter:   2  17:42:11  -5.48  -3.73  -266.392989    2             
iter:   3  17:43:16  -6.32  -3.83  -266.392223    2             
iter:   4  17:44:21  -6.52  -4.71  -266.392162    2             
iter:   5  17:45:26  -6.90  -4.94  -266.392157    2             
iter:   6  17:46:32  -7.92  -5.23  -266.392156    2             

Converged after 6 iterations.

Dipole moment: (32.481634, 26.287080, -1.054365) |e|*Ang

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

Kinetic:       -609.249634
Potential:     +456.915426
External:        +0.000000
XC:            -124.705036
Entropy (-ST):   -0.539892
Local:          +10.917034
--------------------------
Free energy:   -266.662102
Extrapolated:  -266.392156

Fermi level: -3.18918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.46720    0.23540
  0   295     -3.36034    0.21176
  0   296     -3.31442    0.19443
  0   297     -3.21392    0.14038

  1   294     -3.58396    0.24527
  1   295     -3.47010    0.23579
  1   296     -3.42013    0.22742
  1   297     -3.30700    0.19115



Forces in eV/Ang:
  0 Cu   -0.00026    0.00387    0.04737
  1 Cu    0.00366   -0.00539    0.04982
  2 Cu    0.00103   -0.00386    0.03651
  3 Cu   -0.00116   -0.00380    0.05232
  4 Cu    0.00783    0.02177   -0.02483
  5 Cu   -0.01734    0.00934   -0.08030
  6 Cu    0.00441    0.00088   -0.03521
  7 Cu    0.02691    0.00540   -0.06596
  8 Cu    0.01033    0.00170    0.00590
  9 Cu    0.00064   -0.00289    0.00601
 10 Cu   -0.00079   -0.00454   -0.00330
 11 Cu   -0.00128   -0.00269   -0.00003
 12 Cu    0.00912   -0.00187   -0.00635
 13 Cu    0.03376   -0.02417   -0.03107
 14 Cu    0.00927    0.00978    0.01340
 15 Cu    0.01623    0.00064    0.02817
 16 Cu    0.00017    0.00821    0.04268
 17 Cu    0.00232    0.00091    0.05032
 18 Cu   -0.00099    0.00629    0.04846
 19 Cu    0.01017   -0.00141    0.03836
 20 Cu   -0.00235   -0.00298   -0.03027
 21 Cu   -0.01326    0.03146   -0.01871
 22 Cu   -0.00476    0.02883   -0.01045
 23 Cu    0.00031   -0.00415    0.00250
 24 Cu   -0.00070   -0.00115   -0.00107
 25 Cu   -0.00003   -0.00077   -0.00138
 26 Cu    0.00292   -0.00219   -0.00134
 27 Cu    0.00192   -0.00064   -0.00124
 28 Cu    0.00914   -0.00931   -0.00125
 29 Cu    0.00060   -0.00467    0.00032
 30 Cu    0.00051   -0.00197    0.03954
 31 Cu   -0.00118   -0.00162    0.02979
 32 Cu    0.00085    0.03985    0.05857
 33 Cu   -0.00247    0.00573   -0.04327
 34 Cu    0.00689   -0.00620   -0.00421
 35 Cu    0.00072   -0.00540   -0.00139
 36 Cu    0.00549   -0.00046   -0.00037
 37 Cu    0.01438   -0.00280    0.00109
 38 Cu    0.00254    0.01072    0.04258
 39 Cu   -0.01110   -0.00226    0.04026
 40 Cu    0.00260    0.00801   -0.04467
 41 Cu    0.00931   -0.03961    0.02059
 42 Cu    0.02744    0.03027   -0.02844
 43 Cu   -0.00172   -0.00410   -0.00299
 44 Cu   -0.00181   -0.00097   -0.00059
 45 Cu    0.00359   -0.00852   -0.00174
 46 Cu   -0.00077   -0.00106   -0.00270
 47 Cu    0.00722   -0.00008    0.00339
 48 H     0.00310   -0.00785   -0.00262
 49 H    -0.00807   -0.00004    0.01063
 50 H     0.00584   -0.00673    0.01106
 51 H     0.00205    0.03688    0.04820
 52 H    -0.12842   -0.15251   -0.13116
 53 H    -0.00922    0.00056    0.00365
 54 H     0.00296   -0.00334    0.00338
 55 H     0.00416   -0.00184    0.00028
 56 H     0.00611    0.04664    0.02235
 57 H     0.00937    0.01562    0.00354
 58 H     0.00814    0.02257   -0.00527
 59 H    -0.00176    0.00211   -0.00332
 60 H     0.00044   -0.00001   -0.00412
 61 H    -0.00239   -0.01348    0.00609
 62 H     0.00031   -0.00702    0.00079
 63 H     0.02076    0.01692    0.03526
 64 H     0.02029    0.02291    0.00662
 65 O     0.00595   -0.00369    0.00048
 66 O     0.00399    0.06017    0.05135
 67 O     0.00496   -0.01084   -0.00049
 68 O     0.00570   -0.00555    0.00866
 69 O     0.01396    0.01380    0.00454
 70 O    -0.00405   -0.00175    0.00132
 71 O     0.00068   -0.00374    0.00288
 72 O     0.05086    0.02929   -0.00658

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   232.747   232.745   0.8% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   1408.841  1408.841   4.6% |-|
Hamiltonian:                               144.440     0.570   0.0% |
 Atomic:                                    22.701     0.230   0.0% |
  XC Correction:                            22.471    22.471   0.1% |
 Calculate atomic Hamiltonians:             86.499    86.499   0.3% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.359     0.359   0.0% |
 XC 3D grid:                                34.309    34.309   0.1% |
LCAO initialization:                        82.782     0.175   0.0% |
 LCAO eigensolver:                           7.239     0.002   0.0% |
  Calculate projections:                     0.094     0.094   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.364     0.364   0.0% |
  Potential matrix:                          6.626     6.626   0.0% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              71.459    71.459   0.2% |
 Set positions (LCAO WFS):                   3.909     0.832   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.435     2.435   0.0% |
  ST tci:                                    0.418     0.418   0.0% |
  mktci:                                     0.220     0.220   0.0% |
PWDescriptor:                                0.095     0.095   0.0% |
Redistribute:                                0.817     0.817   0.0% |
SCF-cycle:                               26436.583     0.687   0.0% |
 Davidson:                               23569.634  7051.726  22.8% |--------|
  Apply H:                                1979.182  1933.264   6.3% |--|
   HMM T:                                   45.918    45.918   0.1% |
  Subspace diag:                          3732.021     0.220   0.0% |
   calc_h_matrix:                         2572.129   596.827   1.9% ||
    Apply H:                              1975.302  1929.313   6.2% |-|
     HMM T:                                 45.990    45.990   0.1% |
   diagonalize:                             45.860    45.860   0.1% |
   rotate_psi:                            1113.812  1113.812   3.6% ||
  calc. matrices:                         7971.150  4058.155  13.1% |----|
   Apply H:                               3912.995  3822.411  12.4% |----|
    HMM T:                                  90.584    90.584   0.3% |
  diagonalize:                             616.203   616.203   2.0% ||
  rotate_psi:                             2219.351  2219.351   7.2% |--|
 Density:                                 1578.240     0.015   0.0% |
  Atomic density matrices:                   7.512     7.512   0.0% |
  Mix:                                     595.495   595.495   1.9% ||
  Multipole moments:                         0.612     0.612   0.0% |
  Pseudo density:                          974.606   974.587   3.2% ||
   Symmetrize density:                       0.019     0.019   0.0% |
 Hamiltonian:                              944.653     4.027   0.0% |
  Atomic:                                  148.938     1.373   0.0% |
   XC Correction:                          147.565   147.565   0.5% |
  Calculate atomic Hamiltonians:           564.051   564.051   1.8% ||
  Communicate:                               0.006     0.006   0.0% |
  Poisson:                                   2.440     2.440   0.0% |
  XC 3D grid:                              225.192   225.192   0.7% |
 Orthonormalize:                           343.368     0.038   0.0% |
  calc_s_matrix:                            41.677    41.677   0.1% |
  inverse-cholesky:                          2.148     2.148   0.0% |
  projections:                             225.502   225.502   0.7% |
  rotate_psi_s:                             74.003    74.003   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                    2612.912  2612.912   8.5% |--|
-------------------------------------------------------------------
Total:                                             30919.218 100.0%

Date: Sat Aug 28 17:46:58 2021
